From 4b937c611657c62e7ad1323f73fd6bd9101ba994 Mon Sep 17 00:00:00 2001 From: Darth Vader Date: Sun, 28 May 2023 19:59:00 +0000 Subject: [PATCH] Squashed 'phreeqc3-examples/' changes from 807a4444..d037d5dd d037d5dd End of Run after git-subtree-dir: phreeqc3-examples git-subtree-split: d037d5dd5e9f686a236886814fccc9c7421b24d3 --- CMakeLists.txt | 97 +- ex1.out | 286 +- ex10.out | 2248 ++-- ex10.sel | 1220 +- ex11.out | 41 +- ex11trn.sel | 96 +- ex12.out | 10 +- ex12.sel | 124 +- ex12a.out | 12 +- ex12a.sel | 162 +- ex13a.out | 46 +- ex13ac.out | 54 +- ex13b.out | 46 +- ex13c.out | 46 +- ex14.out | 694 +- ex14.sel | 402 +- ex15.out | 18 +- ex15.sel | 8 +- ex15a.out | 18 +- ex15b.out | 4 - ex16.out | 178 +- ex17.out | 56 +- ex17b.out | 2526 ++-- ex18.out | 381 +- ex19.out | 4 - ex19b.out | 4 - ex2.out | 1245 +- ex2.sel | 36 +- ex20-c13.tsv | 2 +- ex20-c14.tsv | 2 +- ex20a.out | 90 +- ex20b.out | 29025 +++++++++++++++++++++---------------------- ex21.out | 161 +- ex21_Cs_rad.tsv | 1608 +-- ex21_Na_tr_rad.tsv | 170 +- ex22.out | 5553 +++++---- ex2b.out | 4 - ex3.out | 687 +- ex4.out | 230 +- ex5.out | 924 +- ex5.sel | 12 +- ex6.out | 641 +- ex6A-B.sel | 22 +- ex7.out | 1065 +- ex7.sel | 46 +- ex8.out | 514 +- ex8.sel | 4 +- ex9.out | 748 +- ex9.sel | 22 +- 49 files changed, 25909 insertions(+), 25683 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index ef1dc5bb..8f5dac59 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -116,163 +116,196 @@ configure_file ( # # ex1 +configure_file(ex1 ex1 COPYONLY) add_test(NAME examples.ex1 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex1 ex1.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex1.log + COMMAND $ ../examples/ex1 ex1.out ../database/phreeqc.dat ex1.log ) # ex2 +configure_file(ex2 ex2 COPYONLY) add_test(NAME examples.ex2 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex2 ex2.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex2.log + COMMAND $ ../examples/ex2 ex2.out ../database/phreeqc.dat ex2.log ) # ex2b +configure_file(ex2b ex2b COPYONLY) add_test(NAME examples.ex2b -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex2b ex2b.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex2b.log + COMMAND $ ../examples/ex2b ex2b.out ../database/phreeqc.dat ex2b.log ) # ex3 +configure_file(ex3 ex3 COPYONLY) add_test(NAME examples.ex3 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex3 ex3.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex3.log + COMMAND $ ../examples/ex3 ex3.out ../database/phreeqc.dat ex3.log ) # ex4 +configure_file(ex4 ex4 COPYONLY) add_test(NAME examples.ex4 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex4 ex4.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex4.log + COMMAND $ ../examples/ex4 ex4.out ../database/phreeqc.dat ex4.log ) # ex5 +configure_file(ex5 ex5 COPYONLY) add_test(NAME examples.ex5 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex5 ex5.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex5.log + COMMAND $ ../examples/ex5 ex5.out ../database/phreeqc.dat ex5.log ) # ex6 +configure_file(ex6 ex6 COPYONLY) add_test(NAME examples.ex6 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex6 ex6.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex6.log + COMMAND $ ../examples/ex6 ex6.out ../database/phreeqc.dat ex6.log ) # ex7 +configure_file(ex7 ex7 COPYONLY) add_test(NAME examples.ex7 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex7 ex7.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex7.log + COMMAND $ ../examples/ex7 ex7.out ../database/phreeqc.dat ex7.log ) # ex8 +configure_file(ex8 ex8 COPYONLY) add_test(NAME examples.ex8 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex8 ex8.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex8.log + COMMAND $ ../examples/ex8 ex8.out ../database/phreeqc.dat ex8.log ) # ex9 +configure_file(ex9 ex9 COPYONLY) add_test(NAME examples.ex9 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex9 ex9.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex9.log + COMMAND $ ../examples/ex9 ex9.out ../database/phreeqc.dat ex9.log ) # ex10 +configure_file(ex10 ex10 COPYONLY) add_test(NAME examples.ex10 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex10 ex10.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex10.log + COMMAND $ ../examples/ex10 ex10.out ../database/phreeqc.dat ex10.log ) # ex11 +configure_file(ex11 ex11 COPYONLY) add_test(NAME examples.ex11 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex11 ex11.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex11.log + COMMAND $ ../examples/ex11 ex11.out ../database/phreeqc.dat ex11.log ) # ex12 +configure_file(ex12 ex12 COPYONLY) add_test(NAME examples.ex12 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex12 ex12.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex12.log + COMMAND $ ../examples/ex12 ex12.out ../database/phreeqc.dat ex12.log ) # ex12a +configure_file(ex12a ex12a COPYONLY) add_test(NAME examples.ex12a -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex12a ex12a.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex12a.log + COMMAND $ ../examples/ex12a ex12a.out ../database/phreeqc.dat ex12a.log ) # ex13a +configure_file(ex13a ex13a COPYONLY) add_test(NAME examples.ex13a -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex13a ex13a.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13a.log + COMMAND $ ../examples/ex13a ex13a.out ../database/phreeqc.dat ex13a.log ) # ex13b +configure_file(ex13b ex13b COPYONLY) add_test(NAME examples.ex13b -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex13b ex13b.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13b.log + COMMAND $ ../examples/ex13b ex13b.out ../database/phreeqc.dat ex13b.log ) # ex13c +configure_file(ex13c ex13c COPYONLY) add_test(NAME examples.ex13c -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex13c ex13c.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13c.log + COMMAND $ ../examples/ex13c ex13c.out ../database/phreeqc.dat ex13c.log ) # ex13ac +configure_file(ex13ac ex13ac COPYONLY) add_test(NAME examples.ex13ac -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex13ac ex13ac.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13ac.log + COMMAND $ ../examples/ex13ac ex13ac.out ../database/phreeqc.dat ex13ac.log ) # ex14 +configure_file(ex14 ex14 COPYONLY) add_test(NAME examples.ex14 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex14 ex14.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex14.log + COMMAND $ ../examples/ex14 ex14.out ../database/phreeqc.dat ex14.log ) # ex15 +configure_file(ex15 ex15 COPYONLY) +configure_file(ex15.dat ex15.dat COPYONLY) add_test(NAME examples.ex15 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex15 ex15.out ${PROJECT_SOURCE_DIR}/examples/ex15.dat ex15.log + COMMAND $ ../examples/ex15 ex15.out ../examples/ex15.dat ex15.log ) # ex15a +configure_file(ex15a ex15a COPYONLY) add_test(NAME examples.ex15a -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex15a ex15a.out ${PROJECT_SOURCE_DIR}/examples/ex15.dat ex15a.log + COMMAND $ ../examples/ex15a ex15a.out ../examples/ex15.dat ex15a.log ) # ex15b +configure_file(ex15b ex15b COPYONLY) add_test(NAME examples.ex15b -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex15b ex15b.out ${PROJECT_SOURCE_DIR}/examples/ex15.dat ex15b.log + COMMAND $ ../examples/ex15b ex15b.out ../examples/ex15.dat ex15b.log ) # ex16 +configure_file(ex16 ex16 COPYONLY) add_test(NAME examples.ex16 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex16 ex16.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex16.log + COMMAND $ ../examples/ex16 ex16.out ../database/phreeqc.dat ex16.log ) # ex17 +configure_file(ex17 ex17 COPYONLY) add_test(NAME examples.ex17 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex17 ex17.out ${PROJECT_SOURCE_DIR}/database/pitzer.dat ex17.log + COMMAND $ ../examples/ex17 ex17.out ../database/pitzer.dat ex17.log ) # ex17b +configure_file(ex17b ex17b COPYONLY) add_test(NAME examples.ex17b -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex17b ex17b.out ${PROJECT_SOURCE_DIR}/database/pitzer.dat ex17b.log + COMMAND $ ../examples/ex17b ex17b.out ../database/pitzer.dat ex17b.log ) # ex18 +configure_file(ex18 ex18 COPYONLY) add_test(NAME examples.ex18 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex18 ex18.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex18.log + COMMAND $ ../examples/ex18 ex18.out ../database/phreeqc.dat ex18.log ) # ex19 +configure_file(ex19 ex19 COPYONLY) add_test(NAME examples.ex19 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex19 ex19.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex19.log + COMMAND $ ../examples/ex19 ex19.out ../database/phreeqc.dat ex19.log ) # ex19b +configure_file(ex19b ex19b COPYONLY) add_test(NAME examples.ex19b -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex19b ex19b.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex19b.log + COMMAND $ ../examples/ex19b ex19b.out ../database/phreeqc.dat ex19b.log ) # ex20a +configure_file(ex20a ex20a COPYONLY) add_test(NAME examples.ex20a -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex20a ex20a.out ${PROJECT_SOURCE_DIR}/database/iso.dat ex20a.log + COMMAND $ ../examples/ex20a ex20a.out ../database/iso.dat ex20a.log ) # ex20b +configure_file(ex20b ex20b COPYONLY) add_test(NAME examples.ex20b -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex20b ex20b.out ${PROJECT_SOURCE_DIR}/database/iso.dat ex20b.log + COMMAND $ ../examples/ex20b ex20b.out ../database/iso.dat ex20b.log ) # ex21 +configure_file(ex21 ex21 COPYONLY) add_test(NAME examples.ex21 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex21 ex21.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex21.log + COMMAND $ ../examples/ex21 ex21.out ../database/phreeqc.dat ex21.log ) # ex22 +configure_file(ex22 ex22 COPYONLY) add_test(NAME examples.ex22 -COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex22 ex22.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex22.log + COMMAND $ ../examples/ex22 ex22.out ../database/phreeqc.dat ex22.log ) # Note when setting labels we can't use the following: diff --git a/ex1.out b/ex1.out index 02122a81..be4a317d 100644 --- a/ex1.out +++ b/ex1.out @@ -111,7 +111,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) N(-3) 1.724e-06 1.724e-06 N(5) 4.847e-06 4.847e-06 Na 4.854e-01 4.854e-01 - O(0) 4.376e-04 4.376e-04 Equilibrium with O2(g) + O(0) 4.377e-04 4.377e-04 Equilibrium with O2(g) S(6) 2.926e-02 2.926e-02 Si 7.382e-05 7.382e-05 U 1.437e-08 1.437e-08 @@ -120,202 +120,210 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) pH = 8.220 pe = 8.451 - Specific Conductance (µS/cm, 25°C) = 52630 - Density (g/cm³) = 1.02323 - Volume (L) = 1.01282 + Specific Conductance (µS/cm, 25°C) = 52731 + Density (g/cm³) = 1.02327 + Volume (L) = 1.01279 + Viscosity (mPa s) = 0.95702 Activity of water = 0.981 - Ionic strength (mol/kgw) = 6.747e-01 + Ionic strength (mol/kgw) = 6.741e-01 Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 2.182e-03 - Total CO2 (mol/kg) = 2.182e-03 - Temperature (°C) = 25.00 + Total carbon (mol/kg) = 2.239e-03 + Total CO2 (mol/kg) = 2.239e-03 + Temperature (°C) = 25.00 Electrical balance (eq) = 7.936e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 7 - Total H = 1.110147e+02 - Total O = 5.563054e+01 + Total H = 1.110148e+02 + Total O = 5.563071e+01 ---------------------------------Redox couples--------------------------------- Redox couple pe Eh (volts) - N(-3)/N(5) 4.6750 0.2766 - O(-2)/O(0) 12.4062 0.7339 + N(-3)/N(5) 4.6754 0.2766 + O(-2)/O(0) 12.4061 0.7339 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 - H+ 7.984e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 + H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07 -C(4) 2.182e-03 - HCO3- 1.485e-03 1.003e-03 -2.828 -2.999 -0.171 26.98 - MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82 - NaHCO3 1.658e-04 1.936e-04 -3.781 -3.713 0.067 1.80 - MgCO3 8.747e-05 1.022e-04 -4.058 -3.991 0.067 -17.09 - NaCO3- 6.682e-05 4.990e-05 -4.175 -4.302 -0.127 2.88 - CaHCO3+ 4.453e-05 3.081e-05 -4.351 -4.511 -0.160 9.96 - CO3-2 3.752e-05 7.803e-06 -4.426 -5.108 -0.682 -1.97 - CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60 - CO2 1.186e-05 1.385e-05 -4.926 -4.858 0.067 34.43 - UO2(CO3)3-4 1.252e-08 1.173e-10 -7.902 -9.931 -2.028 (0) - UO2(CO3)2-2 1.837e-09 5.716e-10 -8.736 -9.243 -0.507 (0) - MnCO3 2.550e-10 2.979e-10 -9.593 -9.526 0.067 (0) - MnHCO3+ 6.475e-11 4.294e-11 -10.189 -10.367 -0.178 (0) - UO2CO3 7.662e-12 8.950e-12 -11.116 -11.048 0.067 (0) - (CO2)2 3.015e-12 3.522e-12 -11.521 -11.453 0.067 68.87 - FeCO3 1.796e-20 2.098e-20 -19.746 -19.678 0.067 (0) - FeHCO3+ 1.505e-20 1.124e-20 -19.823 -19.949 -0.127 (0) +C(4) 2.239e-03 + HCO3- 1.572e-03 1.062e-03 -2.804 -2.974 -0.170 26.61 + MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82 + NaHCO3 1.700e-04 2.429e-04 -3.770 -3.615 0.155 28.00 + MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09 + CaHCO3+ 4.751e-05 3.287e-05 -4.323 -4.483 -0.160 9.96 + CO3-2 3.972e-05 8.263e-06 -4.401 -5.083 -0.682 -0.40 + CaCO3 2.884e-05 3.369e-05 -4.540 -4.473 0.067 -14.60 + CO2 1.324e-05 1.467e-05 -4.878 -4.834 0.044 34.43 + UO2(CO3)3-4 1.262e-08 1.180e-10 -7.899 -9.928 -2.029 (0) + UO2(CO3)2-2 1.746e-09 5.430e-10 -8.758 -9.265 -0.507 (0) + MnCO3 2.699e-10 3.153e-10 -9.569 -9.501 0.067 (0) + MnHCO3+ 6.852e-11 4.545e-11 -10.164 -10.342 -0.178 (0) + UO2CO3 6.874e-12 8.028e-12 -11.163 -11.095 0.067 (0) + (CO2)2 3.382e-12 3.949e-12 -11.471 -11.403 0.067 68.87 + FeCO3 1.902e-20 2.222e-20 -19.721 -19.653 0.067 (0) + FeHCO3+ 1.593e-20 1.190e-20 -19.798 -19.924 -0.127 (0) Ca 1.066e-02 - Ca+2 9.634e-03 2.409e-03 -2.016 -2.618 -0.602 -16.69 - CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50 - CaHCO3+ 4.453e-05 3.081e-05 -4.351 -4.511 -0.160 9.96 - CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60 - CaOH+ 8.711e-08 6.505e-08 -7.060 -7.187 -0.127 (0) - CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0) + Ca+2 9.706e-03 2.427e-03 -2.013 -2.615 -0.602 -16.70 + CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50 + CaHCO3+ 4.751e-05 3.287e-05 -4.323 -4.483 -0.160 9.96 + CaCO3 2.884e-05 3.369e-05 -4.540 -4.473 0.067 -14.60 + CaOH+ 8.777e-08 6.554e-08 -7.057 -7.183 -0.127 (0) + CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0) Cl 5.657e-01 Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79 - MnCl+ 1.053e-09 6.985e-10 -8.977 -9.156 -0.178 -2.79 - MnCl2 9.314e-11 1.088e-10 -10.031 -9.963 0.067 85.89 + MnCl+ 1.053e-09 6.982e-10 -8.978 -9.156 -0.178 -2.79 + HCl 3.826e-10 7.407e-10 -9.417 -9.130 0.287 (0) + MnCl2 9.313e-11 1.088e-10 -10.031 -9.964 0.067 85.89 MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79 - FeCl+2 1.519e-18 2.939e-19 -17.818 -18.532 -0.713 (0) + FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0) FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) - FeCl+ 7.392e-20 5.521e-20 -19.131 -19.258 -0.127 (0) + FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0) FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0) -Fe(2) 6.492e-19 - Fe+2 4.892e-19 1.121e-19 -18.311 -18.950 -0.640 -20.71 - FeCl+ 7.392e-20 5.521e-20 -19.131 -19.258 -0.127 (0) - FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 18.97 - FeCO3 1.796e-20 2.098e-20 -19.746 -19.678 0.067 (0) - FeHCO3+ 1.505e-20 1.124e-20 -19.823 -19.949 -0.127 (0) - FeOH+ 8.698e-21 5.768e-21 -20.061 -20.239 -0.178 (0) - Fe(OH)2 6.840e-24 7.990e-24 -23.165 -23.097 0.067 (0) - Fe(OH)3- 7.284e-26 4.831e-26 -25.138 -25.316 -0.178 (0) - FeHSO4+ 2.753e-27 2.056e-27 -26.560 -26.687 -0.127 (0) +Fe(2) 6.471e-19 + Fe+2 4.889e-19 1.121e-19 -18.311 -18.950 -0.640 -20.71 + FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0) + FeSO4 4.059e-20 4.740e-20 -19.392 -19.324 0.067 18.97 + FeCO3 1.902e-20 2.222e-20 -19.721 -19.653 0.067 (0) + FeHCO3+ 1.593e-20 1.190e-20 -19.798 -19.924 -0.127 (0) + FeOH+ 8.696e-21 5.768e-21 -20.061 -20.239 -0.178 (0) + Fe(OH)2 6.840e-24 7.989e-24 -23.165 -23.098 0.067 (0) + Fe(OH)3- 7.282e-26 4.830e-26 -25.138 -25.316 -0.178 (0) + FeHSO4+ 2.514e-27 1.877e-27 -26.600 -26.726 -0.127 (0) Fe(3) 3.711e-08 Fe(OH)3 2.771e-08 3.237e-08 -7.557 -7.490 0.067 (0) - Fe(OH)4- 7.114e-09 4.804e-09 -8.148 -8.318 -0.171 (0) - Fe(OH)2+ 2.287e-09 1.544e-09 -8.641 -8.811 -0.171 (0) - FeOH+2 1.481e-13 2.866e-14 -12.829 -13.543 -0.713 (0) - FeCl+2 1.519e-18 2.939e-19 -17.818 -18.532 -0.713 (0) - FeSO4+ 1.174e-18 7.786e-19 -17.930 -18.109 -0.178 (0) + Fe(OH)4- 7.113e-09 4.804e-09 -8.148 -8.318 -0.170 (0) + Fe(OH)2+ 2.286e-09 1.544e-09 -8.641 -8.811 -0.170 (0) + FeOH+2 1.480e-13 2.865e-14 -12.830 -13.543 -0.713 (0) + FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0) + FeSO4+ 1.072e-18 7.111e-19 -17.970 -18.148 -0.178 (0) FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) - Fe+3 3.432e-19 2.727e-20 -18.464 -19.564 -1.100 (0) - Fe(SO4)2- 5.939e-20 4.436e-20 -19.226 -19.353 -0.127 (0) + Fe+3 3.430e-19 2.727e-20 -18.465 -19.564 -1.100 (0) + Fe(SO4)2- 4.955e-20 3.700e-20 -19.305 -19.432 -0.127 (0) FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0) - Fe2(OH)2+4 2.359e-24 2.210e-26 -23.627 -25.656 -2.028 (0) - FeHSO4+2 4.038e-26 1.256e-26 -25.394 -25.901 -0.507 (0) - Fe3(OH)4+5 1.053e-29 7.130e-33 -28.978 -32.147 -3.169 (0) + Fe2(OH)2+4 2.362e-24 2.210e-26 -23.627 -25.656 -2.029 (0) + FeHSO4+2 3.689e-26 1.147e-26 -25.433 -25.940 -0.507 (0) + Fe3(OH)4+5 1.055e-29 7.127e-33 -28.977 -32.147 -3.170 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 28.61 K 1.058e-02 - K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.66 - KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85 + K+ 1.043e-02 6.501e-03 -1.982 -2.187 -0.205 9.66 + KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21 Mg 5.507e-02 - Mg+2 4.754e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41 - MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84 - MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82 - MgCO3 8.747e-05 1.022e-04 -4.058 -3.991 0.067 -17.09 - MgOH+ 1.151e-05 8.107e-06 -4.939 -5.091 -0.152 (0) + Mg+2 4.811e-02 1.389e-02 -1.318 -1.857 -0.540 -20.41 + MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83 + MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82 + Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54 + MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09 + MgOH+ 1.164e-05 8.204e-06 -4.934 -5.086 -0.152 (0) Mn(2) 3.773e-09 - Mn+2 2.097e-09 4.806e-10 -8.678 -9.318 -0.640 -16.36 - MnCl+ 1.053e-09 6.985e-10 -8.977 -9.156 -0.178 -2.79 - MnCO3 2.550e-10 2.979e-10 -9.593 -9.526 0.067 (0) - MnSO4 1.905e-10 2.225e-10 -9.720 -9.653 0.067 22.54 - MnCl2 9.314e-11 1.088e-10 -10.031 -9.963 0.067 85.89 - MnHCO3+ 6.475e-11 4.294e-11 -10.189 -10.367 -0.178 (0) + Mn+2 2.095e-09 4.803e-10 -8.679 -9.318 -0.640 -16.36 + MnCl+ 1.053e-09 6.982e-10 -8.978 -9.156 -0.178 -2.79 + MnCO3 2.699e-10 3.153e-10 -9.569 -9.501 0.067 (0) + MnSO4 1.739e-10 2.031e-10 -9.760 -9.692 0.067 22.54 + MnCl2 9.313e-11 1.088e-10 -10.031 -9.964 0.067 85.89 + MnHCO3+ 6.852e-11 4.545e-11 -10.164 -10.342 -0.178 (0) MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79 - MnOH+ 3.031e-12 2.010e-12 -11.518 -11.697 -0.178 (0) - Mn(OH)3- 4.949e-20 3.282e-20 -19.305 -19.484 -0.178 (0) + MnOH+ 3.029e-12 2.009e-12 -11.519 -11.697 -0.178 (0) + Mn(OH)3- 4.946e-20 3.281e-20 -19.306 -19.484 -0.178 (0) Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04 -Mn(3) 5.279e-26 - Mn+3 5.279e-26 4.195e-27 -25.277 -26.377 -1.100 (0) +Mn(3) 5.274e-26 + Mn+3 5.274e-26 4.193e-27 -25.278 -26.377 -1.100 (0) N(-3) 1.724e-06 - NH4+ 1.610e-06 9.048e-07 -5.793 -6.043 -0.250 18.44 - NH3 7.326e-08 8.557e-08 -7.135 -7.068 0.067 24.42 - NH4SO4- 4.064e-08 3.035e-08 -7.391 -7.518 -0.127 39.98 + NH4+ 1.597e-06 8.981e-07 -5.797 -6.047 -0.250 18.44 + NH3 7.272e-08 8.494e-08 -7.138 -7.071 0.067 24.42 + NH4SO4- 5.343e-08 2.752e-08 -7.272 -7.560 -0.288 40.39 N(5) 4.847e-06 - NO3- 4.847e-06 2.844e-06 -5.314 -5.546 -0.232 30.29 + NO3- 4.847e-06 2.845e-06 -5.314 -5.546 -0.231 30.29 Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04 Na 4.854e-01 - Na+ 4.785e-01 3.434e-01 -0.320 -0.464 -0.144 -0.50 - NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21 - NaHCO3 1.658e-04 1.936e-04 -3.781 -3.713 0.067 1.80 - NaCO3- 6.682e-05 4.990e-05 -4.175 -4.302 -0.127 2.88 - NaOH 4.843e-17 5.657e-17 -16.315 -16.247 0.067 (0) -O(0) 4.376e-04 - O2 2.188e-04 2.556e-04 -3.660 -3.592 0.067 30.40 + Na+ 4.769e-01 3.422e-01 -0.322 -0.466 -0.144 -0.50 + NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67 + NaHCO3 1.700e-04 2.429e-04 -3.770 -3.615 0.155 28.00 + NaOH 4.827e-17 5.637e-17 -16.316 -16.249 0.067 (0) +O(0) 4.377e-04 + O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 30.40 S(6) 2.926e-02 - SO4-2 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 17.49 - MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84 - NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21 - CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50 - KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85 - NH4SO4- 4.064e-08 3.035e-08 -7.391 -7.518 -0.127 39.98 - HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96 - MnSO4 1.905e-10 2.225e-10 -9.720 -9.653 0.067 22.54 - CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0) - FeSO4+ 1.174e-18 7.786e-19 -17.930 -18.109 -0.178 (0) - Fe(SO4)2- 5.939e-20 4.436e-20 -19.226 -19.353 -0.127 (0) - FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 18.97 - FeHSO4+2 4.038e-26 1.256e-26 -25.394 -25.901 -0.507 (0) - FeHSO4+ 2.753e-27 2.056e-27 -26.560 -26.687 -0.127 (0) + SO4-2 1.307e-02 2.378e-03 -1.884 -2.624 -0.740 17.77 + NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67 + MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83 + CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50 + Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54 + KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21 + NH4SO4- 5.343e-08 2.752e-08 -7.272 -7.560 -0.288 40.39 + HSO4- 1.866e-09 1.393e-09 -8.729 -8.856 -0.127 40.96 + MnSO4 1.739e-10 2.031e-10 -9.760 -9.692 0.067 22.54 + CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0) + FeSO4+ 1.072e-18 7.111e-19 -17.970 -18.148 -0.178 (0) + Fe(SO4)2- 4.955e-20 3.700e-20 -19.305 -19.432 -0.127 (0) + FeSO4 4.059e-20 4.740e-20 -19.392 -19.324 0.067 18.97 + FeHSO4+2 3.689e-26 1.147e-26 -25.433 -25.940 -0.507 (0) + FeHSO4+ 2.514e-27 1.877e-27 -26.600 -26.726 -0.127 (0) Si 7.382e-05 - H4SiO4 7.061e-05 8.248e-05 -4.151 -4.084 0.067 52.08 - H3SiO4- 3.210e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 - H2SiO4-2 1.096e-10 2.279e-11 -9.960 -10.642 -0.682 (0) -U(4) 1.088e-21 - U(OH)5- 1.088e-21 8.128e-22 -20.963 -21.090 -0.127 (0) - U(OH)4 1.738e-25 2.030e-25 -24.760 -24.692 0.067 (0) - U+4 0.000e+00 0.000e+00 -46.972 -49.000 -2.028 (0) -U(5) 1.707e-18 - UO2+ 1.707e-18 1.275e-18 -17.768 -17.894 -0.127 (0) + H4SiO4 7.061e-05 8.247e-05 -4.151 -4.084 0.067 52.08 + H3SiO4- 3.209e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 + H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0) +U(4) 9.204e-22 + U(OH)5- 9.202e-22 6.872e-22 -21.036 -21.163 -0.127 (0) + U(OH)4 1.470e-25 1.716e-25 -24.833 -24.765 0.067 (0) + U+4 0.000e+00 0.000e+00 -47.044 -49.073 -2.029 (0) +U(5) 1.445e-18 + UO2+ 1.445e-18 1.079e-18 -17.840 -17.967 -0.127 (0) U(6) 1.437e-08 - UO2(CO3)3-4 1.252e-08 1.173e-10 -7.902 -9.931 -2.028 (0) - UO2(CO3)2-2 1.837e-09 5.716e-10 -8.736 -9.243 -0.507 (0) - UO2CO3 7.662e-12 8.950e-12 -11.116 -11.048 0.067 (0) - UO2OH+ 3.563e-14 2.661e-14 -13.448 -13.575 -0.127 (0) - UO2+2 3.182e-16 9.898e-17 -15.497 -16.004 -0.507 (0) - (UO2)2(OH)2+2 1.973e-21 6.139e-22 -20.705 -21.212 -0.507 (0) - (UO2)3(OH)5+ 3.387e-23 2.530e-23 -22.470 -22.597 -0.127 (0) + UO2(CO3)3-4 1.262e-08 1.180e-10 -7.899 -9.928 -2.029 (0) + UO2(CO3)2-2 1.746e-09 5.430e-10 -8.758 -9.265 -0.507 (0) + UO2CO3 6.874e-12 8.028e-12 -11.163 -11.095 0.067 (0) + UO2OH+ 3.018e-14 2.254e-14 -13.520 -13.647 -0.127 (0) + UO2+2 2.696e-16 8.384e-17 -15.569 -16.077 -0.507 (0) + (UO2)2(OH)2+2 1.416e-21 4.405e-22 -20.849 -21.356 -0.507 (0) + (UO2)3(OH)5+ 2.059e-23 1.538e-23 -22.686 -22.813 -0.127 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.93 -5.20 -4.28 CaSO4 - Aragonite 0.61 -7.73 -8.34 CaCO3 - Calcite 0.75 -7.73 -8.48 CaCO3 + Anhydrite -0.96 -5.24 -4.28 CaSO4 + Aragonite 0.64 -7.70 -8.34 CaCO3 + Arcanite -5.12 -7.00 -1.88 K2SO4 + Calcite 0.78 -7.70 -8.48 CaCO3 Chalcedony -0.52 -4.07 -3.55 SiO2 - Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 - CO2(g) -3.39 -4.86 -1.47 CO2 - Dolomite 2.39 -14.70 -17.09 CaMg(CO3)2 + Chrysotile 3.37 35.57 32.20 Mg3Si2O5(OH)4 + CO2(g) -3.37 -4.83 -1.47 CO2 + Dolomite 2.45 -14.64 -17.08 CaMg(CO3)2 + Epsomite -2.80 -4.54 -1.74 MgSO4:7H2O 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 + Gypsum -0.67 -5.26 -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 1.55 62.58 61.03 Mn3O4 Hematite 14.17 10.17 -4.01 Fe2O3 - Jarosite-K -7.57 -16.78 -9.21 KFe3(SO4)2(OH)6 + Hexahydrite -2.97 -4.53 -1.57 MgSO4:6H2O + Jarosite-K -7.65 -16.86 -9.21 KFe3(SO4)2(OH)6 + Kieserite -3.33 -4.49 -1.16 MgSO4:H2O Manganite 2.39 27.73 25.34 MnOOH - Melanterite -19.39 -21.59 -2.21 FeSO4:7H2O - NH3(g) -8.86 -7.07 1.80 NH3 + Melanterite -19.42 -21.63 -2.21 FeSO4:7H2O + Mirabilite -2.40 -3.64 -1.24 Na2SO4:10H2O + NH3(g) -8.87 -7.07 1.80 NH3 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 Pyrochroite -8.10 7.10 15.20 Mn(OH)2 Pyrolusite 6.97 48.35 41.38 MnO2:H2O Quartz -0.09 -4.07 -3.98 SiO2 - Rhodochrosite -3.30 -14.43 -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 -13.17 -24.06 -10.89 FeCO3 + Rhodochrosite -3.27 -14.40 -11.13 MnCO3 + Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O + Siderite -13.14 -24.03 -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 -12.65 -16.14 -3.49 UO2 + Sylvite -3.53 -2.63 0.90 KCl + Talc 6.05 27.45 21.40 Mg3Si4O10(OH)2 + Thenardite -3.25 -3.56 -0.30 Na2SO4 + Uraninite -12.72 -16.21 -3.49 UO2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -328,7 +336,3 @@ End of simulation. Reading input data for simulation 2. ------------------------------------ -------------------------------- -End of Run after 0.015 Seconds. -------------------------------- - diff --git a/ex10.out b/ex10.out index bbd3cb42..14307fca 100644 --- a/ex10.out +++ b/ex10.out @@ -119,16 +119,17 @@ Initial solution 1. pH = 7.969 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 661 - Density (g/cm³) = 0.99755 + Specific Conductance (µS/cm, 25°C) = 676 + Density (g/cm³) = 0.99755 Volume (L) = 1.00309 + Viscosity (mPa s) = 0.89349 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.105e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 7.864e-03 Total CO2 (mol/kg) = 7.864e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = -5.416e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = -5.380e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 8 Total H = 1.110200e+02 @@ -137,29 +138,29 @@ Initial solution 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.051e-06 9.415e-07 -5.978 -6.026 -0.048 -4.03 - H+ 1.181e-08 1.075e-08 -7.928 -7.969 -0.041 0.00 + OH- 1.052e-06 9.419e-07 -5.978 -6.026 -0.048 -4.03 + H+ 1.180e-08 1.074e-08 -7.928 -7.969 -0.041 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -75.157 -75.156 0.001 35.46 + CH4 0.000e+00 0.000e+00 -75.159 -75.158 0.001 35.46 C(4) 7.864e-03 - HCO3- 7.326e-03 6.602e-03 -2.135 -2.180 -0.045 24.78 + HCO3- 7.326e-03 6.602e-03 -2.135 -2.180 -0.045 24.66 CaHCO3+ 2.211e-04 1.996e-04 -3.655 -3.700 -0.044 9.73 - CO2 1.592e-04 1.596e-04 -3.798 -3.797 0.001 34.43 - CaCO3 1.144e-04 1.147e-04 -3.942 -3.940 0.001 -14.60 - CO3-2 4.368e-05 2.880e-05 -4.360 -4.541 -0.181 -4.99 - (CO2)2 4.661e-10 4.673e-10 -9.331 -9.330 0.001 68.87 + CO2 1.592e-04 1.595e-04 -3.798 -3.797 0.001 34.43 + CaCO3 1.144e-04 1.147e-04 -3.941 -3.940 0.001 -14.60 + CO3-2 4.369e-05 2.882e-05 -4.360 -4.540 -0.181 -3.76 + (CO2)2 4.657e-10 4.669e-10 -9.332 -9.331 0.001 68.87 Ca 3.932e-03 Ca+2 3.596e-03 2.370e-03 -2.444 -2.625 -0.181 -17.91 CaHCO3+ 2.211e-04 1.996e-04 -3.655 -3.700 -0.044 9.73 - CaCO3 1.144e-04 1.147e-04 -3.942 -3.940 0.001 -14.60 - CaOH+ 4.076e-08 3.659e-08 -7.390 -7.437 -0.047 (0) -H(0) 1.631e-27 - H2 8.157e-28 8.178e-28 -27.088 -27.087 0.001 28.61 -O(0) 1.243e-38 - O2 6.214e-39 6.230e-39 -38.207 -38.205 0.001 30.40 + CaCO3 1.144e-04 1.147e-04 -3.941 -3.940 0.001 -14.60 + CaOH+ 4.077e-08 3.661e-08 -7.390 -7.436 -0.047 (0) +H(0) 1.630e-27 + H2 8.150e-28 8.171e-28 -27.089 -27.088 0.001 28.61 +O(0) 1.245e-38 + O2 6.225e-39 6.241e-39 -38.206 -38.205 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -167,11 +168,11 @@ O(0) 1.243e-38 Aragonite 1.17 -7.17 -8.34 CaCO3 Calcite 1.31 -7.17 -8.48 CaCO3 - CH4(g) -72.35 -75.16 -2.80 CH4 + CH4(g) -72.36 -75.16 -2.80 CH4 CO2(g) -2.33 -3.80 -1.47 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 + O2(g) -35.31 -38.20 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -191,60 +192,61 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Aragonite 0.00 -8.34 -8.34 1.000e+01 9.993e+00 -6.582e-03 -CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.926e-02 +CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.934e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.372e-02 5.371e-02 + C 5.379e-02 5.378e-02 Ca 1.051e-02 1.051e-02 ----------------------------Description of solution---------------------------- pH = 6.064 Charge balance - pe = 11.924 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1646 - Density (g/cm³) = 0.99872 + pe = 11.821 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1713 + Density (g/cm³) = 0.99872 Volume (L) = 1.00431 + Viscosity (mPa s) = 0.89762 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.901e-02 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 2.103e-02 - Total CO2 (mol/kg) = 5.372e-02 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.622e-12 + Total CO2 (mol/kg) = 5.379e-02 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.415e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 10 Total H = 1.110200e+02 - Total O = 5.562792e+01 + Total O = 5.562807e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.847e-07 8.621e-07 -6.007 -6.064 -0.058 0.00 OH- 1.386e-08 1.173e-08 -7.858 -7.931 -0.073 -3.95 H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.005 -121.002 0.003 35.46 -C(4) 5.372e-02 - CO2 3.265e-02 3.287e-02 -1.486 -1.483 0.003 34.43 - HCO3- 1.976e-02 1.694e-02 -1.704 -1.771 -0.067 24.88 + CH4 0.000e+00 0.000e+00 -120.181 -120.178 0.003 35.46 +C(4) 5.379e-02 + CO2 3.273e-02 3.287e-02 -1.485 -1.483 0.002 34.43 + HCO3- 1.976e-02 1.694e-02 -1.704 -1.771 -0.067 24.77 CaHCO3+ 1.257e-03 1.082e-03 -2.901 -2.966 -0.065 9.77 (CO2)2 1.970e-05 1.984e-05 -4.705 -4.703 0.003 68.87 CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60 - CO3-2 1.704e-06 9.217e-07 -5.769 -6.035 -0.267 -4.74 + CO3-2 1.704e-06 9.217e-07 -5.769 -6.035 -0.267 -3.47 Ca 1.051e-02 Ca+2 9.251e-03 5.005e-03 -2.034 -2.301 -0.267 -17.74 CaHCO3+ 1.257e-03 1.082e-03 -2.901 -2.966 -0.065 9.77 CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60 CaOH+ 1.130e-09 9.625e-10 -8.947 -9.017 -0.070 (0) -H(0) 1.481e-39 - H2 7.406e-40 7.455e-40 -39.130 -39.128 0.003 28.61 -O(0) 1.487e-14 - O2 7.435e-15 7.484e-15 -14.129 -14.126 0.003 30.40 +H(0) 2.380e-39 + H2 1.190e-39 1.198e-39 -38.924 -38.922 0.003 28.61 +O(0) 5.758e-15 + O2 2.879e-15 2.898e-15 -14.541 -14.538 0.003 30.40 ------------------------------Saturation indices------------------------------- @@ -252,11 +254,11 @@ O(0) 1.487e-14 Aragonite 0.00 -8.34 -8.34 CaCO3 Calcite 0.14 -8.34 -8.48 CaCO3 - CH4(g) -118.20 -121.00 -2.80 CH4 + CH4(g) -117.38 -120.18 -2.80 CH4 CO2(g) -0.01 -1.48 -1.47 CO2 Pressure 1.0 atm, phi 0.995 - H2(g) -36.03 -39.13 -3.10 H2 + H2(g) -35.82 -38.92 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -11.23 -14.13 -2.89 O2 + O2(g) -11.65 -14.54 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -355,7 +357,7 @@ Log Sigma pi: -8.3356e+00 XAragonite: 9.9996e-01 XStrontianite: 4.2174e-05 XCa: 9.9905e-01 -XSr: 9.5080e-04 +XSr: 9.5081e-04 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -392,7 +394,7 @@ Reaction step number: 4 SrCO3 added: 4.0000e-05 Log Sigma pi: -8.3345e+00 XAragonite: 9.9983e-01 -XStrontianite: 1.6935e-04 +XStrontianite: 1.6936e-04 XCa: 9.9620e-01 XSr: 3.7992e-03 Misc 1: 4.8032e-03 @@ -407,7 +409,7 @@ Log Sigma pi: -8.3341e+00 XAragonite: 9.9979e-01 XStrontianite: 2.1197e-04 XCa: 9.9525e-01 -XSr: 4.7472e-03 +XSr: 4.7473e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -589,7 +591,7 @@ Log Sigma pi: -8.3286e+00 XAragonite: 9.9918e-01 XStrontianite: 8.2052e-04 XCa: 9.8205e-01 -XSr: 1.7949e-02 +XSr: 1.7950e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -600,7 +602,7 @@ Reaction step number: 20 SrCO3 added: 2.0000e-04 Log Sigma pi: -8.3283e+00 XAragonite: 9.9914e-01 -XStrontianite: 8.6486e-04 +XStrontianite: 8.6487e-04 XCa: 9.8111e-01 XSr: 1.8887e-02 Misc 1: 4.8032e-03 @@ -654,7 +656,7 @@ Log Sigma pi: -8.3267e+00 XAragonite: 9.9896e-01 XStrontianite: 1.0434e-03 XCa: 9.7737e-01 -XSr: 2.2632e-02 +XSr: 2.2633e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -719,7 +721,7 @@ Log Sigma pi: -8.3248e+00 XAragonite: 9.9873e-01 XStrontianite: 1.2693e-03 XCa: 9.7270e-01 -XSr: 2.7298e-02 +XSr: 2.7299e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -797,7 +799,7 @@ Log Sigma pi: -8.3224e+00 XAragonite: 9.9846e-01 XStrontianite: 1.5445e-03 XCa: 9.6712e-01 -XSr: 3.2875e-02 +XSr: 3.2876e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -808,7 +810,7 @@ Reaction step number: 36 SrCO3 added: 3.6000e-04 Log Sigma pi: -8.3220e+00 XAragonite: 9.9841e-01 -XStrontianite: 1.5908e-03 +XStrontianite: 1.5909e-03 XCa: 9.6620e-01 XSr: 3.3803e-02 Misc 1: 4.8032e-03 @@ -834,7 +836,7 @@ Reaction step number: 38 SrCO3 added: 3.8000e-04 Log Sigma pi: -8.3213e+00 XAragonite: 9.9832e-01 -XStrontianite: 1.6838e-03 +XStrontianite: 1.6839e-03 XCa: 9.6435e-01 XSr: 3.5655e-02 Misc 1: 4.8032e-03 @@ -901,7 +903,7 @@ Log Sigma pi: -8.3193e+00 XAragonite: 9.9808e-01 XStrontianite: 1.9186e-03 XCa: 9.5973e-01 -XSr: 4.0273e-02 +XSr: 4.0274e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -927,7 +929,7 @@ Log Sigma pi: -8.3185e+00 XAragonite: 9.9799e-01 XStrontianite: 2.0134e-03 XCa: 9.5788e-01 -XSr: 4.2116e-02 +XSr: 4.2117e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -938,7 +940,7 @@ Reaction step number: 46 SrCO3 added: 4.6000e-04 Log Sigma pi: -8.3182e+00 XAragonite: 9.9794e-01 -XStrontianite: 2.0610e-03 +XStrontianite: 2.0611e-03 XCa: 9.5696e-01 XSr: 4.3037e-02 Misc 1: 4.8032e-03 @@ -953,7 +955,7 @@ Log Sigma pi: -8.3178e+00 XAragonite: 9.9789e-01 XStrontianite: 2.1088e-03 XCa: 9.5604e-01 -XSr: 4.3956e-02 +XSr: 4.3957e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -966,7 +968,7 @@ Log Sigma pi: -8.3174e+00 XAragonite: 9.9784e-01 XStrontianite: 2.1567e-03 XCa: 9.5512e-01 -XSr: 4.4875e-02 +XSr: 4.4876e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -992,7 +994,7 @@ Log Sigma pi: -8.3166e+00 XAragonite: 9.9775e-01 XStrontianite: 2.2528e-03 XCa: 9.5329e-01 -XSr: 4.6711e-02 +XSr: 4.6712e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1005,7 +1007,7 @@ Log Sigma pi: -8.3162e+00 XAragonite: 9.9770e-01 XStrontianite: 2.3011e-03 XCa: 9.5237e-01 -XSr: 4.7628e-02 +XSr: 4.7629e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1016,7 +1018,7 @@ Reaction step number: 52 SrCO3 added: 5.2000e-04 Log Sigma pi: -8.3158e+00 XAragonite: 9.9765e-01 -XStrontianite: 2.3495e-03 +XStrontianite: 2.3496e-03 XCa: 9.5146e-01 XSr: 4.8545e-02 Misc 1: 4.8032e-03 @@ -1031,7 +1033,7 @@ Log Sigma pi: -8.3154e+00 XAragonite: 9.9760e-01 XStrontianite: 2.3981e-03 XCa: 9.5054e-01 -XSr: 4.9460e-02 +XSr: 4.9461e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1044,7 +1046,7 @@ Log Sigma pi: -8.3150e+00 XAragonite: 9.9755e-01 XStrontianite: 2.4468e-03 XCa: 9.4962e-01 -XSr: 5.0375e-02 +XSr: 5.0376e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1057,7 +1059,7 @@ Log Sigma pi: -8.3146e+00 XAragonite: 9.9750e-01 XStrontianite: 2.4956e-03 XCa: 9.4871e-01 -XSr: 5.1289e-02 +XSr: 5.1290e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1070,7 +1072,7 @@ Log Sigma pi: -8.3143e+00 XAragonite: 9.9746e-01 XStrontianite: 2.5446e-03 XCa: 9.4780e-01 -XSr: 5.2203e-02 +XSr: 5.2204e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1083,7 +1085,7 @@ Log Sigma pi: -8.3139e+00 XAragonite: 9.9741e-01 XStrontianite: 2.5937e-03 XCa: 9.4688e-01 -XSr: 5.3116e-02 +XSr: 5.3117e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1096,7 +1098,7 @@ Log Sigma pi: -8.3135e+00 XAragonite: 9.9736e-01 XStrontianite: 2.6430e-03 XCa: 9.4597e-01 -XSr: 5.4028e-02 +XSr: 5.4029e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1135,7 +1137,7 @@ Log Sigma pi: -8.3123e+00 XAragonite: 9.9721e-01 XStrontianite: 2.7916e-03 XCa: 9.4324e-01 -XSr: 5.6761e-02 +XSr: 5.6762e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1187,7 +1189,7 @@ Log Sigma pi: -8.3107e+00 XAragonite: 9.9701e-01 XStrontianite: 2.9918e-03 XCa: 9.3960e-01 -XSr: 6.0395e-02 +XSr: 6.0396e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1200,7 +1202,7 @@ Log Sigma pi: -8.3104e+00 XAragonite: 9.9696e-01 XStrontianite: 3.0422e-03 XCa: 9.3870e-01 -XSr: 6.1302e-02 +XSr: 6.1303e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1213,7 +1215,7 @@ Log Sigma pi: -8.3100e+00 XAragonite: 9.9691e-01 XStrontianite: 3.0927e-03 XCa: 9.3779e-01 -XSr: 6.2208e-02 +XSr: 6.2209e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1226,7 +1228,7 @@ Log Sigma pi: -8.3096e+00 XAragonite: 9.9686e-01 XStrontianite: 3.1434e-03 XCa: 9.3689e-01 -XSr: 6.3114e-02 +XSr: 6.3115e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1252,7 +1254,7 @@ Log Sigma pi: -8.3088e+00 XAragonite: 9.9675e-01 XStrontianite: 3.2453e-03 XCa: 9.3508e-01 -XSr: 6.4923e-02 +XSr: 6.4924e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1265,7 +1267,7 @@ Log Sigma pi: -8.3084e+00 XAragonite: 9.9670e-01 XStrontianite: 3.2964e-03 XCa: 9.3417e-01 -XSr: 6.5826e-02 +XSr: 6.5827e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1278,7 +1280,7 @@ Log Sigma pi: -8.3080e+00 XAragonite: 9.9665e-01 XStrontianite: 3.3477e-03 XCa: 9.3327e-01 -XSr: 6.6729e-02 +XSr: 6.6730e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1289,9 +1291,9 @@ Reaction step number: 73 SrCO3 added: 7.3000e-04 Log Sigma pi: -8.3076e+00 XAragonite: 9.9660e-01 -XStrontianite: 3.3991e-03 +XStrontianite: 3.3992e-03 XCa: 9.3237e-01 -XSr: 6.7631e-02 +XSr: 6.7632e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1302,9 +1304,9 @@ Reaction step number: 74 SrCO3 added: 7.4000e-04 Log Sigma pi: -8.3072e+00 XAragonite: 9.9655e-01 -XStrontianite: 3.4507e-03 +XStrontianite: 3.4508e-03 XCa: 9.3147e-01 -XSr: 6.8533e-02 +XSr: 6.8534e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1330,7 +1332,7 @@ Log Sigma pi: -8.3064e+00 XAragonite: 9.9645e-01 XStrontianite: 3.5544e-03 XCa: 9.2967e-01 -XSr: 7.0334e-02 +XSr: 7.0335e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1343,7 +1345,7 @@ Log Sigma pi: -8.3061e+00 XAragonite: 9.9639e-01 XStrontianite: 3.6065e-03 XCa: 9.2877e-01 -XSr: 7.1233e-02 +XSr: 7.1234e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1356,7 +1358,7 @@ Log Sigma pi: -8.3057e+00 XAragonite: 9.9634e-01 XStrontianite: 3.6587e-03 XCa: 9.2787e-01 -XSr: 7.2132e-02 +XSr: 7.2133e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1367,9 +1369,9 @@ Reaction step number: 79 SrCO3 added: 7.9000e-04 Log Sigma pi: -8.3053e+00 XAragonite: 9.9629e-01 -XStrontianite: 3.7110e-03 +XStrontianite: 3.7111e-03 XCa: 9.2697e-01 -XSr: 7.3030e-02 +XSr: 7.3031e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1394,8 +1396,8 @@ SrCO3 added: 8.1000e-04 Log Sigma pi: -8.3045e+00 XAragonite: 9.9618e-01 XStrontianite: 3.8163e-03 -XCa: 9.2518e-01 -XSr: 7.4824e-02 +XCa: 9.2517e-01 +XSr: 7.4825e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1408,7 +1410,7 @@ Log Sigma pi: -8.3041e+00 XAragonite: 9.9613e-01 XStrontianite: 3.8691e-03 XCa: 9.2428e-01 -XSr: 7.5720e-02 +XSr: 7.5721e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1421,7 +1423,7 @@ Log Sigma pi: -8.3037e+00 XAragonite: 9.9608e-01 XStrontianite: 3.9221e-03 XCa: 9.2338e-01 -XSr: 7.6616e-02 +XSr: 7.6617e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1446,8 +1448,8 @@ SrCO3 added: 8.5000e-04 Log Sigma pi: -8.3029e+00 XAragonite: 9.9597e-01 XStrontianite: 4.0286e-03 -XCa: 9.2160e-01 -XSr: 7.8405e-02 +XCa: 9.2159e-01 +XSr: 7.8406e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1460,7 +1462,7 @@ Log Sigma pi: -8.3025e+00 XAragonite: 9.9592e-01 XStrontianite: 4.0821e-03 XCa: 9.2070e-01 -XSr: 7.9298e-02 +XSr: 7.9299e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1471,9 +1473,9 @@ Reaction step number: 87 SrCO3 added: 8.7000e-04 Log Sigma pi: -8.3021e+00 XAragonite: 9.9586e-01 -XStrontianite: 4.1357e-03 +XStrontianite: 4.1358e-03 XCa: 9.1981e-01 -XSr: 8.0191e-02 +XSr: 8.0192e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1484,9 +1486,9 @@ Reaction step number: 88 SrCO3 added: 8.8000e-04 Log Sigma pi: -8.3017e+00 XAragonite: 9.9581e-01 -XStrontianite: 4.1895e-03 +XStrontianite: 4.1896e-03 XCa: 9.1892e-01 -XSr: 8.1083e-02 +XSr: 8.1084e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1498,8 +1500,8 @@ SrCO3 added: 8.9000e-04 Log Sigma pi: -8.3014e+00 XAragonite: 9.9576e-01 XStrontianite: 4.2435e-03 -XCa: 9.1803e-01 -XSr: 8.1974e-02 +XCa: 9.1802e-01 +XSr: 8.1975e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1510,9 +1512,9 @@ Reaction step number: 90 SrCO3 added: 9.0000e-04 Log Sigma pi: -8.3010e+00 XAragonite: 9.9570e-01 -XStrontianite: 4.2976e-03 -XCa: 9.1714e-01 -XSr: 8.2865e-02 +XStrontianite: 4.2977e-03 +XCa: 9.1713e-01 +XSr: 8.2866e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1523,9 +1525,9 @@ Reaction step number: 91 SrCO3 added: 9.1000e-04 Log Sigma pi: -8.3006e+00 XAragonite: 9.9565e-01 -XStrontianite: 4.3519e-03 -XCa: 9.1625e-01 -XSr: 8.3755e-02 +XStrontianite: 4.3520e-03 +XCa: 9.1624e-01 +XSr: 8.3756e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1537,8 +1539,8 @@ SrCO3 added: 9.2000e-04 Log Sigma pi: -8.3002e+00 XAragonite: 9.9559e-01 XStrontianite: 4.4064e-03 -XCa: 9.1536e-01 -XSr: 8.4644e-02 +XCa: 9.1535e-01 +XSr: 8.4645e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1549,9 +1551,9 @@ Reaction step number: 93 SrCO3 added: 9.3000e-04 Log Sigma pi: -8.2998e+00 XAragonite: 9.9554e-01 -XStrontianite: 4.4610e-03 +XStrontianite: 4.4611e-03 XCa: 9.1447e-01 -XSr: 8.5533e-02 +XSr: 8.5534e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1562,9 +1564,9 @@ Reaction step number: 94 SrCO3 added: 9.4000e-04 Log Sigma pi: -8.2994e+00 XAragonite: 9.9548e-01 -XStrontianite: 4.5158e-03 +XStrontianite: 4.5159e-03 XCa: 9.1358e-01 -XSr: 8.6421e-02 +XSr: 8.6422e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1577,7 +1579,7 @@ Log Sigma pi: -8.2990e+00 XAragonite: 9.9543e-01 XStrontianite: 4.5708e-03 XCa: 9.1269e-01 -XSr: 8.7308e-02 +XSr: 8.7309e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1588,9 +1590,9 @@ Reaction step number: 96 SrCO3 added: 9.6000e-04 Log Sigma pi: -8.2986e+00 XAragonite: 9.9537e-01 -XStrontianite: 4.6259e-03 -XCa: 9.1181e-01 -XSr: 8.8195e-02 +XStrontianite: 4.6260e-03 +XCa: 9.1180e-01 +XSr: 8.8196e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1601,9 +1603,9 @@ Reaction step number: 97 SrCO3 added: 9.7000e-04 Log Sigma pi: -8.2982e+00 XAragonite: 9.9532e-01 -XStrontianite: 4.6812e-03 +XStrontianite: 4.6813e-03 XCa: 9.1092e-01 -XSr: 8.9081e-02 +XSr: 8.9082e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1614,9 +1616,9 @@ Reaction step number: 98 SrCO3 added: 9.8000e-04 Log Sigma pi: -8.2978e+00 XAragonite: 9.9526e-01 -XStrontianite: 4.7367e-03 +XStrontianite: 4.7368e-03 XCa: 9.1003e-01 -XSr: 8.9966e-02 +XSr: 8.9967e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1629,7 +1631,7 @@ Log Sigma pi: -8.2974e+00 XAragonite: 9.9521e-01 XStrontianite: 4.7924e-03 XCa: 9.0915e-01 -XSr: 9.0851e-02 +XSr: 9.0852e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1639,8 +1641,8 @@ Simulation number: 4 Reaction step number: 100 SrCO3 added: 1.0000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 9.8286e-01 -XStrontianite: 1.7141e-02 +XAragonite: 9.8284e-01 +XStrontianite: 1.7161e-02 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1652,8 +1654,8 @@ Simulation number: 4 Reaction step number: 101 SrCO3 added: 1.0100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 9.6796e-01 -XStrontianite: 3.2039e-02 +XAragonite: 9.6795e-01 +XStrontianite: 3.2055e-02 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1665,8 +1667,8 @@ Simulation number: 4 Reaction step number: 102 SrCO3 added: 1.0200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 9.5351e-01 -XStrontianite: 4.6492e-02 +XAragonite: 9.5350e-01 +XStrontianite: 4.6504e-02 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1678,8 +1680,8 @@ Simulation number: 4 Reaction step number: 103 SrCO3 added: 1.0300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 9.3948e-01 -XStrontianite: 6.0519e-02 +XAragonite: 9.3947e-01 +XStrontianite: 6.0528e-02 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1691,8 +1693,8 @@ Simulation number: 4 Reaction step number: 104 SrCO3 added: 1.0400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 9.2586e-01 -XStrontianite: 7.4140e-02 +XAragonite: 9.2585e-01 +XStrontianite: 7.4146e-02 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1705,7 +1707,7 @@ Reaction step number: 105 SrCO3 added: 1.0500e-03 Log Sigma pi: -8.2974e+00 XAragonite: 9.1263e-01 -XStrontianite: 8.7372e-02 +XStrontianite: 8.7374e-02 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1743,8 +1745,8 @@ Simulation number: 4 Reaction step number: 108 SrCO3 added: 1.0800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.7511e-01 -XStrontianite: 1.2489e-01 +XAragonite: 8.7512e-01 +XStrontianite: 1.2488e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1756,8 +1758,8 @@ Simulation number: 4 Reaction step number: 109 SrCO3 added: 1.0900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.6328e-01 -XStrontianite: 1.3672e-01 +XAragonite: 8.6329e-01 +XStrontianite: 1.3671e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1769,8 +1771,8 @@ Simulation number: 4 Reaction step number: 110 SrCO3 added: 1.1000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.5176e-01 -XStrontianite: 1.4824e-01 +XAragonite: 8.5178e-01 +XStrontianite: 1.4822e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1782,8 +1784,8 @@ Simulation number: 4 Reaction step number: 111 SrCO3 added: 1.1100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.4055e-01 -XStrontianite: 1.5945e-01 +XAragonite: 8.4057e-01 +XStrontianite: 1.5943e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1795,8 +1797,8 @@ Simulation number: 4 Reaction step number: 112 SrCO3 added: 1.1200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.2963e-01 -XStrontianite: 1.7037e-01 +XAragonite: 8.2965e-01 +XStrontianite: 1.7035e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1808,8 +1810,8 @@ Simulation number: 4 Reaction step number: 113 SrCO3 added: 1.1300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.1899e-01 -XStrontianite: 1.8101e-01 +XAragonite: 8.1901e-01 +XStrontianite: 1.8099e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1821,8 +1823,8 @@ Simulation number: 4 Reaction step number: 114 SrCO3 added: 1.1400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.0862e-01 -XStrontianite: 1.9138e-01 +XAragonite: 8.0864e-01 +XStrontianite: 1.9136e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1834,8 +1836,8 @@ Simulation number: 4 Reaction step number: 115 SrCO3 added: 1.1500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.9851e-01 -XStrontianite: 2.0149e-01 +XAragonite: 7.9853e-01 +XStrontianite: 2.0147e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1847,8 +1849,8 @@ Simulation number: 4 Reaction step number: 116 SrCO3 added: 1.1600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.8865e-01 -XStrontianite: 2.1135e-01 +XAragonite: 7.8867e-01 +XStrontianite: 2.1133e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1860,8 +1862,8 @@ Simulation number: 4 Reaction step number: 117 SrCO3 added: 1.1700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.7903e-01 -XStrontianite: 2.2097e-01 +XAragonite: 7.7905e-01 +XStrontianite: 2.2095e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1873,8 +1875,8 @@ Simulation number: 4 Reaction step number: 118 SrCO3 added: 1.1800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.6964e-01 -XStrontianite: 2.3036e-01 +XAragonite: 7.6967e-01 +XStrontianite: 2.3033e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1886,8 +1888,8 @@ Simulation number: 4 Reaction step number: 119 SrCO3 added: 1.1900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.6047e-01 -XStrontianite: 2.3953e-01 +XAragonite: 7.6050e-01 +XStrontianite: 2.3950e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1899,8 +1901,8 @@ Simulation number: 4 Reaction step number: 120 SrCO3 added: 1.2000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.5152e-01 -XStrontianite: 2.4848e-01 +XAragonite: 7.5155e-01 +XStrontianite: 2.4845e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1912,8 +1914,8 @@ Simulation number: 4 Reaction step number: 121 SrCO3 added: 1.2100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.4278e-01 -XStrontianite: 2.5722e-01 +XAragonite: 7.4281e-01 +XStrontianite: 2.5719e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1925,8 +1927,8 @@ Simulation number: 4 Reaction step number: 122 SrCO3 added: 1.2200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.3424e-01 -XStrontianite: 2.6576e-01 +XAragonite: 7.3428e-01 +XStrontianite: 2.6572e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1938,8 +1940,8 @@ Simulation number: 4 Reaction step number: 123 SrCO3 added: 1.2300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.2590e-01 -XStrontianite: 2.7410e-01 +XAragonite: 7.2593e-01 +XStrontianite: 2.7407e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1951,8 +1953,8 @@ Simulation number: 4 Reaction step number: 124 SrCO3 added: 1.2400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.1774e-01 -XStrontianite: 2.8226e-01 +XAragonite: 7.1777e-01 +XStrontianite: 2.8223e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1964,8 +1966,8 @@ Simulation number: 4 Reaction step number: 125 SrCO3 added: 1.2500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.0976e-01 -XStrontianite: 2.9024e-01 +XAragonite: 7.0980e-01 +XStrontianite: 2.9020e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1977,8 +1979,8 @@ Simulation number: 4 Reaction step number: 126 SrCO3 added: 1.2600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.0196e-01 -XStrontianite: 2.9804e-01 +XAragonite: 7.0200e-01 +XStrontianite: 2.9800e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -1990,8 +1992,8 @@ Simulation number: 4 Reaction step number: 127 SrCO3 added: 1.2700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.9433e-01 -XStrontianite: 3.0567e-01 +XAragonite: 6.9436e-01 +XStrontianite: 3.0564e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2003,8 +2005,8 @@ Simulation number: 4 Reaction step number: 128 SrCO3 added: 1.2800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.8686e-01 -XStrontianite: 3.1314e-01 +XAragonite: 6.8690e-01 +XStrontianite: 3.1310e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2016,8 +2018,8 @@ Simulation number: 4 Reaction step number: 129 SrCO3 added: 1.2900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.7955e-01 -XStrontianite: 3.2045e-01 +XAragonite: 6.7959e-01 +XStrontianite: 3.2041e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2029,8 +2031,8 @@ Simulation number: 4 Reaction step number: 130 SrCO3 added: 1.3000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.7239e-01 -XStrontianite: 3.2761e-01 +XAragonite: 6.7243e-01 +XStrontianite: 3.2757e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2042,8 +2044,8 @@ Simulation number: 4 Reaction step number: 131 SrCO3 added: 1.3100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.6539e-01 -XStrontianite: 3.3461e-01 +XAragonite: 6.6543e-01 +XStrontianite: 3.3457e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2055,8 +2057,8 @@ Simulation number: 4 Reaction step number: 132 SrCO3 added: 1.3200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.5853e-01 -XStrontianite: 3.4147e-01 +XAragonite: 6.5857e-01 +XStrontianite: 3.4143e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2068,8 +2070,8 @@ Simulation number: 4 Reaction step number: 133 SrCO3 added: 1.3300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.5180e-01 -XStrontianite: 3.4820e-01 +XAragonite: 6.5185e-01 +XStrontianite: 3.4815e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2081,8 +2083,8 @@ Simulation number: 4 Reaction step number: 134 SrCO3 added: 1.3400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.4522e-01 -XStrontianite: 3.5478e-01 +XAragonite: 6.4526e-01 +XStrontianite: 3.5474e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2094,8 +2096,8 @@ Simulation number: 4 Reaction step number: 135 SrCO3 added: 1.3500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.3877e-01 -XStrontianite: 3.6123e-01 +XAragonite: 6.3881e-01 +XStrontianite: 3.6119e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2107,8 +2109,8 @@ Simulation number: 4 Reaction step number: 136 SrCO3 added: 1.3600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.3244e-01 -XStrontianite: 3.6756e-01 +XAragonite: 6.3248e-01 +XStrontianite: 3.6752e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2120,8 +2122,8 @@ Simulation number: 4 Reaction step number: 137 SrCO3 added: 1.3700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.2624e-01 -XStrontianite: 3.7376e-01 +XAragonite: 6.2628e-01 +XStrontianite: 3.7372e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2133,8 +2135,8 @@ Simulation number: 4 Reaction step number: 138 SrCO3 added: 1.3800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.2016e-01 -XStrontianite: 3.7984e-01 +XAragonite: 6.2020e-01 +XStrontianite: 3.7980e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2146,8 +2148,8 @@ Simulation number: 4 Reaction step number: 139 SrCO3 added: 1.3900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.1419e-01 -XStrontianite: 3.8581e-01 +XAragonite: 6.1424e-01 +XStrontianite: 3.8576e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2159,8 +2161,8 @@ Simulation number: 4 Reaction step number: 140 SrCO3 added: 1.4000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.0834e-01 -XStrontianite: 3.9166e-01 +XAragonite: 6.0839e-01 +XStrontianite: 3.9161e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2172,8 +2174,8 @@ Simulation number: 4 Reaction step number: 141 SrCO3 added: 1.4100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.0260e-01 -XStrontianite: 3.9740e-01 +XAragonite: 6.0265e-01 +XStrontianite: 3.9735e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2185,8 +2187,8 @@ Simulation number: 4 Reaction step number: 142 SrCO3 added: 1.4200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.9697e-01 -XStrontianite: 4.0303e-01 +XAragonite: 5.9701e-01 +XStrontianite: 4.0299e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2198,8 +2200,8 @@ Simulation number: 4 Reaction step number: 143 SrCO3 added: 1.4300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.9144e-01 -XStrontianite: 4.0856e-01 +XAragonite: 5.9149e-01 +XStrontianite: 4.0851e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2211,8 +2213,8 @@ Simulation number: 4 Reaction step number: 144 SrCO3 added: 1.4400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.8601e-01 -XStrontianite: 4.1399e-01 +XAragonite: 5.8606e-01 +XStrontianite: 4.1394e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2224,8 +2226,8 @@ Simulation number: 4 Reaction step number: 145 SrCO3 added: 1.4500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.8068e-01 -XStrontianite: 4.1932e-01 +XAragonite: 5.8073e-01 +XStrontianite: 4.1927e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2237,8 +2239,8 @@ Simulation number: 4 Reaction step number: 146 SrCO3 added: 1.4600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.7545e-01 -XStrontianite: 4.2455e-01 +XAragonite: 5.7550e-01 +XStrontianite: 4.2450e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2250,8 +2252,8 @@ Simulation number: 4 Reaction step number: 147 SrCO3 added: 1.4700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.7031e-01 -XStrontianite: 4.2969e-01 +XAragonite: 5.7036e-01 +XStrontianite: 4.2964e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2263,8 +2265,8 @@ Simulation number: 4 Reaction step number: 148 SrCO3 added: 1.4800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.6526e-01 -XStrontianite: 4.3474e-01 +XAragonite: 5.6531e-01 +XStrontianite: 4.3469e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2276,8 +2278,8 @@ Simulation number: 4 Reaction step number: 149 SrCO3 added: 1.4900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.6030e-01 -XStrontianite: 4.3970e-01 +XAragonite: 5.6035e-01 +XStrontianite: 4.3965e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2289,8 +2291,8 @@ Simulation number: 4 Reaction step number: 150 SrCO3 added: 1.5000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.5543e-01 -XStrontianite: 4.4457e-01 +XAragonite: 5.5548e-01 +XStrontianite: 4.4452e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2302,8 +2304,8 @@ Simulation number: 4 Reaction step number: 151 SrCO3 added: 1.5100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.5064e-01 -XStrontianite: 4.4936e-01 +XAragonite: 5.5069e-01 +XStrontianite: 4.4931e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2315,8 +2317,8 @@ Simulation number: 4 Reaction step number: 152 SrCO3 added: 1.5200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.4593e-01 -XStrontianite: 4.5407e-01 +XAragonite: 5.4598e-01 +XStrontianite: 4.5402e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2328,8 +2330,8 @@ Simulation number: 4 Reaction step number: 153 SrCO3 added: 1.5300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.4130e-01 -XStrontianite: 4.5870e-01 +XAragonite: 5.4136e-01 +XStrontianite: 4.5864e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2341,8 +2343,8 @@ Simulation number: 4 Reaction step number: 154 SrCO3 added: 1.5400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.3675e-01 -XStrontianite: 4.6325e-01 +XAragonite: 5.3681e-01 +XStrontianite: 4.6319e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2354,8 +2356,8 @@ Simulation number: 4 Reaction step number: 155 SrCO3 added: 1.5500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.3228e-01 -XStrontianite: 4.6772e-01 +XAragonite: 5.3233e-01 +XStrontianite: 4.6767e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2367,8 +2369,8 @@ Simulation number: 4 Reaction step number: 156 SrCO3 added: 1.5600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.2788e-01 -XStrontianite: 4.7212e-01 +XAragonite: 5.2793e-01 +XStrontianite: 4.7207e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2380,8 +2382,8 @@ Simulation number: 4 Reaction step number: 157 SrCO3 added: 1.5700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.2355e-01 -XStrontianite: 4.7645e-01 +XAragonite: 5.2360e-01 +XStrontianite: 4.7640e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2393,8 +2395,8 @@ Simulation number: 4 Reaction step number: 158 SrCO3 added: 1.5800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.1929e-01 -XStrontianite: 4.8071e-01 +XAragonite: 5.1935e-01 +XStrontianite: 4.8065e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2406,8 +2408,8 @@ Simulation number: 4 Reaction step number: 159 SrCO3 added: 1.5900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.1511e-01 -XStrontianite: 4.8489e-01 +XAragonite: 5.1516e-01 +XStrontianite: 4.8484e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2419,8 +2421,8 @@ Simulation number: 4 Reaction step number: 160 SrCO3 added: 1.6000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.1098e-01 -XStrontianite: 4.8902e-01 +XAragonite: 5.1104e-01 +XStrontianite: 4.8896e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2432,8 +2434,8 @@ Simulation number: 4 Reaction step number: 161 SrCO3 added: 1.6100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.0693e-01 -XStrontianite: 4.9307e-01 +XAragonite: 5.0698e-01 +XStrontianite: 4.9302e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2445,8 +2447,8 @@ Simulation number: 4 Reaction step number: 162 SrCO3 added: 1.6200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.0294e-01 -XStrontianite: 4.9706e-01 +XAragonite: 5.0299e-01 +XStrontianite: 4.9701e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2458,8 +2460,8 @@ Simulation number: 4 Reaction step number: 163 SrCO3 added: 1.6300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.9901e-01 -XStrontianite: 5.0099e-01 +XAragonite: 4.9906e-01 +XStrontianite: 5.0094e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2471,8 +2473,8 @@ Simulation number: 4 Reaction step number: 164 SrCO3 added: 1.6400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.9514e-01 -XStrontianite: 5.0486e-01 +XAragonite: 4.9519e-01 +XStrontianite: 5.0481e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2484,8 +2486,8 @@ Simulation number: 4 Reaction step number: 165 SrCO3 added: 1.6500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.9133e-01 -XStrontianite: 5.0867e-01 +XAragonite: 4.9138e-01 +XStrontianite: 5.0862e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2497,8 +2499,8 @@ Simulation number: 4 Reaction step number: 166 SrCO3 added: 1.6600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.8758e-01 -XStrontianite: 5.1242e-01 +XAragonite: 4.8763e-01 +XStrontianite: 5.1237e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2510,8 +2512,8 @@ Simulation number: 4 Reaction step number: 167 SrCO3 added: 1.6700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.8388e-01 -XStrontianite: 5.1612e-01 +XAragonite: 4.8393e-01 +XStrontianite: 5.1607e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2523,8 +2525,8 @@ Simulation number: 4 Reaction step number: 168 SrCO3 added: 1.6800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.8024e-01 -XStrontianite: 5.1976e-01 +XAragonite: 4.8030e-01 +XStrontianite: 5.1970e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2536,8 +2538,8 @@ Simulation number: 4 Reaction step number: 169 SrCO3 added: 1.6900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.7666e-01 -XStrontianite: 5.2334e-01 +XAragonite: 4.7671e-01 +XStrontianite: 5.2329e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2549,8 +2551,8 @@ Simulation number: 4 Reaction step number: 170 SrCO3 added: 1.7000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.7313e-01 -XStrontianite: 5.2687e-01 +XAragonite: 4.7318e-01 +XStrontianite: 5.2682e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2562,8 +2564,8 @@ Simulation number: 4 Reaction step number: 171 SrCO3 added: 1.7100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.6965e-01 -XStrontianite: 5.3035e-01 +XAragonite: 4.6970e-01 +XStrontianite: 5.3030e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2575,8 +2577,8 @@ Simulation number: 4 Reaction step number: 172 SrCO3 added: 1.7200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.6622e-01 -XStrontianite: 5.3378e-01 +XAragonite: 4.6627e-01 +XStrontianite: 5.3373e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2588,8 +2590,8 @@ Simulation number: 4 Reaction step number: 173 SrCO3 added: 1.7300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.6284e-01 -XStrontianite: 5.3716e-01 +XAragonite: 4.6289e-01 +XStrontianite: 5.3711e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2601,8 +2603,8 @@ Simulation number: 4 Reaction step number: 174 SrCO3 added: 1.7400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.5951e-01 -XStrontianite: 5.4049e-01 +XAragonite: 4.5956e-01 +XStrontianite: 5.4044e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2614,8 +2616,8 @@ Simulation number: 4 Reaction step number: 175 SrCO3 added: 1.7500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.5623e-01 -XStrontianite: 5.4377e-01 +XAragonite: 4.5628e-01 +XStrontianite: 5.4372e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2627,8 +2629,8 @@ Simulation number: 4 Reaction step number: 176 SrCO3 added: 1.7600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.5299e-01 -XStrontianite: 5.4701e-01 +XAragonite: 4.5304e-01 +XStrontianite: 5.4696e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2640,8 +2642,8 @@ Simulation number: 4 Reaction step number: 177 SrCO3 added: 1.7700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.4980e-01 -XStrontianite: 5.5020e-01 +XAragonite: 4.4985e-01 +XStrontianite: 5.5015e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2653,8 +2655,8 @@ Simulation number: 4 Reaction step number: 178 SrCO3 added: 1.7800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.4665e-01 -XStrontianite: 5.5335e-01 +XAragonite: 4.4671e-01 +XStrontianite: 5.5329e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2666,8 +2668,8 @@ Simulation number: 4 Reaction step number: 179 SrCO3 added: 1.7900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.4355e-01 -XStrontianite: 5.5645e-01 +XAragonite: 4.4360e-01 +XStrontianite: 5.5640e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2679,8 +2681,8 @@ Simulation number: 4 Reaction step number: 180 SrCO3 added: 1.8000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.4049e-01 -XStrontianite: 5.5951e-01 +XAragonite: 4.4054e-01 +XStrontianite: 5.5946e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2692,8 +2694,8 @@ Simulation number: 4 Reaction step number: 181 SrCO3 added: 1.8100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.3747e-01 -XStrontianite: 5.6253e-01 +XAragonite: 4.3753e-01 +XStrontianite: 5.6247e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2705,8 +2707,8 @@ Simulation number: 4 Reaction step number: 182 SrCO3 added: 1.8200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.3450e-01 -XStrontianite: 5.6550e-01 +XAragonite: 4.3455e-01 +XStrontianite: 5.6545e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2718,8 +2720,8 @@ Simulation number: 4 Reaction step number: 183 SrCO3 added: 1.8300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.3156e-01 -XStrontianite: 5.6844e-01 +XAragonite: 4.3161e-01 +XStrontianite: 5.6839e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2731,8 +2733,8 @@ Simulation number: 4 Reaction step number: 184 SrCO3 added: 1.8400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.2866e-01 -XStrontianite: 5.7134e-01 +XAragonite: 4.2872e-01 +XStrontianite: 5.7128e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2744,8 +2746,8 @@ Simulation number: 4 Reaction step number: 185 SrCO3 added: 1.8500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.2580e-01 -XStrontianite: 5.7420e-01 +XAragonite: 4.2586e-01 +XStrontianite: 5.7414e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2757,8 +2759,8 @@ Simulation number: 4 Reaction step number: 186 SrCO3 added: 1.8600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.2298e-01 -XStrontianite: 5.7702e-01 +XAragonite: 4.2304e-01 +XStrontianite: 5.7696e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2770,8 +2772,8 @@ Simulation number: 4 Reaction step number: 187 SrCO3 added: 1.8700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.2020e-01 -XStrontianite: 5.7980e-01 +XAragonite: 4.2025e-01 +XStrontianite: 5.7975e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2783,8 +2785,8 @@ Simulation number: 4 Reaction step number: 188 SrCO3 added: 1.8800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.1745e-01 -XStrontianite: 5.8255e-01 +XAragonite: 4.1751e-01 +XStrontianite: 5.8249e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2796,8 +2798,8 @@ Simulation number: 4 Reaction step number: 189 SrCO3 added: 1.8900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.1474e-01 -XStrontianite: 5.8526e-01 +XAragonite: 4.1480e-01 +XStrontianite: 5.8520e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2809,8 +2811,8 @@ Simulation number: 4 Reaction step number: 190 SrCO3 added: 1.9000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.1207e-01 -XStrontianite: 5.8793e-01 +XAragonite: 4.1212e-01 +XStrontianite: 5.8788e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2822,8 +2824,8 @@ Simulation number: 4 Reaction step number: 191 SrCO3 added: 1.9100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.0942e-01 -XStrontianite: 5.9058e-01 +XAragonite: 4.0948e-01 +XStrontianite: 5.9052e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2835,8 +2837,8 @@ Simulation number: 4 Reaction step number: 192 SrCO3 added: 1.9200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.0682e-01 -XStrontianite: 5.9318e-01 +XAragonite: 4.0687e-01 +XStrontianite: 5.9313e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2848,8 +2850,8 @@ Simulation number: 4 Reaction step number: 193 SrCO3 added: 1.9300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.0424e-01 -XStrontianite: 5.9576e-01 +XAragonite: 4.0429e-01 +XStrontianite: 5.9571e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2861,8 +2863,8 @@ Simulation number: 4 Reaction step number: 194 SrCO3 added: 1.9400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.0170e-01 -XStrontianite: 5.9830e-01 +XAragonite: 4.0175e-01 +XStrontianite: 5.9825e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2874,8 +2876,8 @@ Simulation number: 4 Reaction step number: 195 SrCO3 added: 1.9500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.9919e-01 -XStrontianite: 6.0081e-01 +XAragonite: 3.9924e-01 +XStrontianite: 6.0076e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2887,8 +2889,8 @@ Simulation number: 4 Reaction step number: 196 SrCO3 added: 1.9600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.9671e-01 -XStrontianite: 6.0329e-01 +XAragonite: 3.9676e-01 +XStrontianite: 6.0324e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2900,8 +2902,8 @@ Simulation number: 4 Reaction step number: 197 SrCO3 added: 1.9700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.9426e-01 -XStrontianite: 6.0574e-01 +XAragonite: 3.9431e-01 +XStrontianite: 6.0569e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2913,8 +2915,8 @@ Simulation number: 4 Reaction step number: 198 SrCO3 added: 1.9800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.9184e-01 -XStrontianite: 6.0816e-01 +XAragonite: 3.9189e-01 +XStrontianite: 6.0811e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2926,8 +2928,8 @@ Simulation number: 4 Reaction step number: 199 SrCO3 added: 1.9900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.8945e-01 -XStrontianite: 6.1055e-01 +XAragonite: 3.8950e-01 +XStrontianite: 6.1050e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2939,8 +2941,8 @@ Simulation number: 4 Reaction step number: 200 SrCO3 added: 2.0000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.8709e-01 -XStrontianite: 6.1291e-01 +XAragonite: 3.8714e-01 +XStrontianite: 6.1286e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2952,8 +2954,8 @@ Simulation number: 4 Reaction step number: 201 SrCO3 added: 2.0100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.8476e-01 -XStrontianite: 6.1524e-01 +XAragonite: 3.8481e-01 +XStrontianite: 6.1519e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2965,8 +2967,8 @@ Simulation number: 4 Reaction step number: 202 SrCO3 added: 2.0200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.8245e-01 -XStrontianite: 6.1755e-01 +XAragonite: 3.8250e-01 +XStrontianite: 6.1750e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2978,8 +2980,8 @@ Simulation number: 4 Reaction step number: 203 SrCO3 added: 2.0300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.8018e-01 -XStrontianite: 6.1982e-01 +XAragonite: 3.8023e-01 +XStrontianite: 6.1977e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -2991,8 +2993,8 @@ Simulation number: 4 Reaction step number: 204 SrCO3 added: 2.0400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.7793e-01 -XStrontianite: 6.2207e-01 +XAragonite: 3.7798e-01 +XStrontianite: 6.2202e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3004,8 +3006,8 @@ Simulation number: 4 Reaction step number: 205 SrCO3 added: 2.0500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.7570e-01 -XStrontianite: 6.2430e-01 +XAragonite: 3.7575e-01 +XStrontianite: 6.2425e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3017,8 +3019,8 @@ Simulation number: 4 Reaction step number: 206 SrCO3 added: 2.0600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.7350e-01 -XStrontianite: 6.2650e-01 +XAragonite: 3.7356e-01 +XStrontianite: 6.2644e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3030,8 +3032,8 @@ Simulation number: 4 Reaction step number: 207 SrCO3 added: 2.0700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.7133e-01 -XStrontianite: 6.2867e-01 +XAragonite: 3.7138e-01 +XStrontianite: 6.2862e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3043,8 +3045,8 @@ Simulation number: 4 Reaction step number: 208 SrCO3 added: 2.0800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.6919e-01 -XStrontianite: 6.3081e-01 +XAragonite: 3.6924e-01 +XStrontianite: 6.3076e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3056,8 +3058,8 @@ Simulation number: 4 Reaction step number: 209 SrCO3 added: 2.0900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.6706e-01 -XStrontianite: 6.3294e-01 +XAragonite: 3.6712e-01 +XStrontianite: 6.3288e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3069,8 +3071,8 @@ Simulation number: 4 Reaction step number: 210 SrCO3 added: 2.1000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.6497e-01 -XStrontianite: 6.3503e-01 +XAragonite: 3.6502e-01 +XStrontianite: 6.3498e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3082,8 +3084,8 @@ Simulation number: 4 Reaction step number: 211 SrCO3 added: 2.1100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.6289e-01 -XStrontianite: 6.3711e-01 +XAragonite: 3.6294e-01 +XStrontianite: 6.3706e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3095,8 +3097,8 @@ Simulation number: 4 Reaction step number: 212 SrCO3 added: 2.1200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.6084e-01 -XStrontianite: 6.3916e-01 +XAragonite: 3.6089e-01 +XStrontianite: 6.3911e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3108,8 +3110,8 @@ Simulation number: 4 Reaction step number: 213 SrCO3 added: 2.1300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.5881e-01 -XStrontianite: 6.4119e-01 +XAragonite: 3.5887e-01 +XStrontianite: 6.4113e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3121,8 +3123,8 @@ Simulation number: 4 Reaction step number: 214 SrCO3 added: 2.1400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.5681e-01 -XStrontianite: 6.4319e-01 +XAragonite: 3.5686e-01 +XStrontianite: 6.4314e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3134,8 +3136,8 @@ Simulation number: 4 Reaction step number: 215 SrCO3 added: 2.1500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.5483e-01 -XStrontianite: 6.4517e-01 +XAragonite: 3.5488e-01 +XStrontianite: 6.4512e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3147,8 +3149,8 @@ Simulation number: 4 Reaction step number: 216 SrCO3 added: 2.1600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.5287e-01 -XStrontianite: 6.4713e-01 +XAragonite: 3.5292e-01 +XStrontianite: 6.4708e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3160,8 +3162,8 @@ Simulation number: 4 Reaction step number: 217 SrCO3 added: 2.1700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.5093e-01 -XStrontianite: 6.4907e-01 +XAragonite: 3.5098e-01 +XStrontianite: 6.4902e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3173,8 +3175,8 @@ Simulation number: 4 Reaction step number: 218 SrCO3 added: 2.1800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.4901e-01 -XStrontianite: 6.5099e-01 +XAragonite: 3.4906e-01 +XStrontianite: 6.5094e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3186,8 +3188,8 @@ Simulation number: 4 Reaction step number: 219 SrCO3 added: 2.1900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.4711e-01 -XStrontianite: 6.5289e-01 +XAragonite: 3.4716e-01 +XStrontianite: 6.5284e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3199,8 +3201,8 @@ Simulation number: 4 Reaction step number: 220 SrCO3 added: 2.2000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.4524e-01 -XStrontianite: 6.5476e-01 +XAragonite: 3.4529e-01 +XStrontianite: 6.5471e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3212,8 +3214,8 @@ Simulation number: 4 Reaction step number: 221 SrCO3 added: 2.2100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.4338e-01 -XStrontianite: 6.5662e-01 +XAragonite: 3.4343e-01 +XStrontianite: 6.5657e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3225,8 +3227,8 @@ Simulation number: 4 Reaction step number: 222 SrCO3 added: 2.2200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.4154e-01 -XStrontianite: 6.5846e-01 +XAragonite: 3.4159e-01 +XStrontianite: 6.5841e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3238,8 +3240,8 @@ Simulation number: 4 Reaction step number: 223 SrCO3 added: 2.2300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.3973e-01 -XStrontianite: 6.6027e-01 +XAragonite: 3.3978e-01 +XStrontianite: 6.6022e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3251,8 +3253,8 @@ Simulation number: 4 Reaction step number: 224 SrCO3 added: 2.2400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.3793e-01 -XStrontianite: 6.6207e-01 +XAragonite: 3.3798e-01 +XStrontianite: 6.6202e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3264,8 +3266,8 @@ Simulation number: 4 Reaction step number: 225 SrCO3 added: 2.2500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.3615e-01 -XStrontianite: 6.6385e-01 +XAragonite: 3.3620e-01 +XStrontianite: 6.6380e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3277,8 +3279,8 @@ Simulation number: 4 Reaction step number: 226 SrCO3 added: 2.2600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.3439e-01 -XStrontianite: 6.6561e-01 +XAragonite: 3.3444e-01 +XStrontianite: 6.6556e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3290,8 +3292,8 @@ Simulation number: 4 Reaction step number: 227 SrCO3 added: 2.2700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.3265e-01 -XStrontianite: 6.6735e-01 +XAragonite: 3.3270e-01 +XStrontianite: 6.6730e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3303,8 +3305,8 @@ Simulation number: 4 Reaction step number: 228 SrCO3 added: 2.2800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.3092e-01 -XStrontianite: 6.6908e-01 +XAragonite: 3.3097e-01 +XStrontianite: 6.6903e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3316,8 +3318,8 @@ Simulation number: 4 Reaction step number: 229 SrCO3 added: 2.2900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.2922e-01 -XStrontianite: 6.7078e-01 +XAragonite: 3.2927e-01 +XStrontianite: 6.7073e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3329,8 +3331,8 @@ Simulation number: 4 Reaction step number: 230 SrCO3 added: 2.3000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.2753e-01 -XStrontianite: 6.7247e-01 +XAragonite: 3.2758e-01 +XStrontianite: 6.7242e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3342,8 +3344,8 @@ Simulation number: 4 Reaction step number: 231 SrCO3 added: 2.3100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.2586e-01 -XStrontianite: 6.7414e-01 +XAragonite: 3.2591e-01 +XStrontianite: 6.7409e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3355,8 +3357,8 @@ Simulation number: 4 Reaction step number: 232 SrCO3 added: 2.3200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.2420e-01 -XStrontianite: 6.7580e-01 +XAragonite: 3.2425e-01 +XStrontianite: 6.7575e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3368,8 +3370,8 @@ Simulation number: 4 Reaction step number: 233 SrCO3 added: 2.3300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.2257e-01 -XStrontianite: 6.7743e-01 +XAragonite: 3.2261e-01 +XStrontianite: 6.7739e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3381,8 +3383,8 @@ Simulation number: 4 Reaction step number: 234 SrCO3 added: 2.3400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.2094e-01 -XStrontianite: 6.7906e-01 +XAragonite: 3.2099e-01 +XStrontianite: 6.7901e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3394,8 +3396,8 @@ Simulation number: 4 Reaction step number: 235 SrCO3 added: 2.3500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1934e-01 -XStrontianite: 6.8066e-01 +XAragonite: 3.1939e-01 +XStrontianite: 6.8061e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3407,8 +3409,8 @@ Simulation number: 4 Reaction step number: 236 SrCO3 added: 2.3600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1775e-01 -XStrontianite: 6.8225e-01 +XAragonite: 3.1780e-01 +XStrontianite: 6.8220e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3420,8 +3422,8 @@ Simulation number: 4 Reaction step number: 237 SrCO3 added: 2.3700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1618e-01 -XStrontianite: 6.8382e-01 +XAragonite: 3.1623e-01 +XStrontianite: 6.8377e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3433,8 +3435,8 @@ Simulation number: 4 Reaction step number: 238 SrCO3 added: 2.3800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1462e-01 -XStrontianite: 6.8538e-01 +XAragonite: 3.1467e-01 +XStrontianite: 6.8533e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3446,8 +3448,8 @@ Simulation number: 4 Reaction step number: 239 SrCO3 added: 2.3900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1308e-01 -XStrontianite: 6.8692e-01 +XAragonite: 3.1313e-01 +XStrontianite: 6.8687e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3459,8 +3461,8 @@ Simulation number: 4 Reaction step number: 240 SrCO3 added: 2.4000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1155e-01 -XStrontianite: 6.8845e-01 +XAragonite: 3.1160e-01 +XStrontianite: 6.8840e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3472,8 +3474,8 @@ Simulation number: 4 Reaction step number: 241 SrCO3 added: 2.4100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1004e-01 -XStrontianite: 6.8996e-01 +XAragonite: 3.1009e-01 +XStrontianite: 6.8991e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3485,8 +3487,8 @@ Simulation number: 4 Reaction step number: 242 SrCO3 added: 2.4200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0854e-01 -XStrontianite: 6.9146e-01 +XAragonite: 3.0859e-01 +XStrontianite: 6.9141e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3498,8 +3500,8 @@ Simulation number: 4 Reaction step number: 243 SrCO3 added: 2.4300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0706e-01 -XStrontianite: 6.9294e-01 +XAragonite: 3.0710e-01 +XStrontianite: 6.9290e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3511,8 +3513,8 @@ Simulation number: 4 Reaction step number: 244 SrCO3 added: 2.4400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0559e-01 -XStrontianite: 6.9441e-01 +XAragonite: 3.0563e-01 +XStrontianite: 6.9437e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3524,8 +3526,8 @@ Simulation number: 4 Reaction step number: 245 SrCO3 added: 2.4500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0413e-01 -XStrontianite: 6.9587e-01 +XAragonite: 3.0418e-01 +XStrontianite: 6.9582e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3537,8 +3539,8 @@ Simulation number: 4 Reaction step number: 246 SrCO3 added: 2.4600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0269e-01 -XStrontianite: 6.9731e-01 +XAragonite: 3.0274e-01 +XStrontianite: 6.9726e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3550,8 +3552,8 @@ Simulation number: 4 Reaction step number: 247 SrCO3 added: 2.4700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0126e-01 -XStrontianite: 6.9874e-01 +XAragonite: 3.0131e-01 +XStrontianite: 6.9869e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3563,8 +3565,8 @@ Simulation number: 4 Reaction step number: 248 SrCO3 added: 2.4800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9985e-01 -XStrontianite: 7.0015e-01 +XAragonite: 2.9989e-01 +XStrontianite: 7.0011e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3576,8 +3578,8 @@ Simulation number: 4 Reaction step number: 249 SrCO3 added: 2.4900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9845e-01 -XStrontianite: 7.0155e-01 +XAragonite: 2.9849e-01 +XStrontianite: 7.0151e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3589,8 +3591,8 @@ Simulation number: 4 Reaction step number: 250 SrCO3 added: 2.5000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9706e-01 -XStrontianite: 7.0294e-01 +XAragonite: 2.9710e-01 +XStrontianite: 7.0290e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3602,8 +3604,8 @@ Simulation number: 4 Reaction step number: 251 SrCO3 added: 2.5100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9568e-01 -XStrontianite: 7.0432e-01 +XAragonite: 2.9573e-01 +XStrontianite: 7.0427e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3615,8 +3617,8 @@ Simulation number: 4 Reaction step number: 252 SrCO3 added: 2.5200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9432e-01 -XStrontianite: 7.0568e-01 +XAragonite: 2.9437e-01 +XStrontianite: 7.0563e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3628,8 +3630,8 @@ Simulation number: 4 Reaction step number: 253 SrCO3 added: 2.5300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9297e-01 -XStrontianite: 7.0703e-01 +XAragonite: 2.9302e-01 +XStrontianite: 7.0698e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3641,8 +3643,8 @@ Simulation number: 4 Reaction step number: 254 SrCO3 added: 2.5400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9163e-01 -XStrontianite: 7.0837e-01 +XAragonite: 2.9168e-01 +XStrontianite: 7.0832e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3654,8 +3656,8 @@ Simulation number: 4 Reaction step number: 255 SrCO3 added: 2.5500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9030e-01 -XStrontianite: 7.0970e-01 +XAragonite: 2.9035e-01 +XStrontianite: 7.0965e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3667,8 +3669,8 @@ Simulation number: 4 Reaction step number: 256 SrCO3 added: 2.5600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8899e-01 -XStrontianite: 7.1101e-01 +XAragonite: 2.8904e-01 +XStrontianite: 7.1096e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3680,8 +3682,8 @@ Simulation number: 4 Reaction step number: 257 SrCO3 added: 2.5700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8769e-01 -XStrontianite: 7.1231e-01 +XAragonite: 2.8774e-01 +XStrontianite: 7.1226e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3693,8 +3695,8 @@ Simulation number: 4 Reaction step number: 258 SrCO3 added: 2.5800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8640e-01 -XStrontianite: 7.1360e-01 +XAragonite: 2.8645e-01 +XStrontianite: 7.1355e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3706,8 +3708,8 @@ Simulation number: 4 Reaction step number: 259 SrCO3 added: 2.5900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8512e-01 -XStrontianite: 7.1488e-01 +XAragonite: 2.8517e-01 +XStrontianite: 7.1483e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3719,8 +3721,8 @@ Simulation number: 4 Reaction step number: 260 SrCO3 added: 2.6000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8385e-01 -XStrontianite: 7.1615e-01 +XAragonite: 2.8390e-01 +XStrontianite: 7.1610e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3732,8 +3734,8 @@ Simulation number: 4 Reaction step number: 261 SrCO3 added: 2.6100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8260e-01 -XStrontianite: 7.1740e-01 +XAragonite: 2.8264e-01 +XStrontianite: 7.1736e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3745,8 +3747,8 @@ Simulation number: 4 Reaction step number: 262 SrCO3 added: 2.6200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8135e-01 -XStrontianite: 7.1865e-01 +XAragonite: 2.8140e-01 +XStrontianite: 7.1860e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3758,8 +3760,8 @@ Simulation number: 4 Reaction step number: 263 SrCO3 added: 2.6300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8012e-01 -XStrontianite: 7.1988e-01 +XAragonite: 2.8016e-01 +XStrontianite: 7.1984e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3771,8 +3773,8 @@ Simulation number: 4 Reaction step number: 264 SrCO3 added: 2.6400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7889e-01 -XStrontianite: 7.2111e-01 +XAragonite: 2.7894e-01 +XStrontianite: 7.2106e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3784,8 +3786,8 @@ Simulation number: 4 Reaction step number: 265 SrCO3 added: 2.6500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7768e-01 -XStrontianite: 7.2232e-01 +XAragonite: 2.7773e-01 +XStrontianite: 7.2227e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3797,8 +3799,8 @@ Simulation number: 4 Reaction step number: 266 SrCO3 added: 2.6600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7648e-01 -XStrontianite: 7.2352e-01 +XAragonite: 2.7652e-01 +XStrontianite: 7.2348e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3810,8 +3812,8 @@ Simulation number: 4 Reaction step number: 267 SrCO3 added: 2.6700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7529e-01 -XStrontianite: 7.2471e-01 +XAragonite: 2.7533e-01 +XStrontianite: 7.2467e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3823,8 +3825,8 @@ Simulation number: 4 Reaction step number: 268 SrCO3 added: 2.6800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7411e-01 -XStrontianite: 7.2589e-01 +XAragonite: 2.7415e-01 +XStrontianite: 7.2585e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3836,8 +3838,8 @@ Simulation number: 4 Reaction step number: 269 SrCO3 added: 2.6900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7293e-01 -XStrontianite: 7.2707e-01 +XAragonite: 2.7298e-01 +XStrontianite: 7.2702e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3849,8 +3851,8 @@ Simulation number: 4 Reaction step number: 270 SrCO3 added: 2.7000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7177e-01 -XStrontianite: 7.2823e-01 +XAragonite: 2.7182e-01 +XStrontianite: 7.2818e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3862,8 +3864,8 @@ Simulation number: 4 Reaction step number: 271 SrCO3 added: 2.7100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7062e-01 -XStrontianite: 7.2938e-01 +XAragonite: 2.7067e-01 +XStrontianite: 7.2933e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3875,8 +3877,8 @@ Simulation number: 4 Reaction step number: 272 SrCO3 added: 2.7200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6948e-01 -XStrontianite: 7.3052e-01 +XAragonite: 2.6952e-01 +XStrontianite: 7.3048e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3888,8 +3890,8 @@ Simulation number: 4 Reaction step number: 273 SrCO3 added: 2.7300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6835e-01 -XStrontianite: 7.3165e-01 +XAragonite: 2.6839e-01 +XStrontianite: 7.3161e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3901,8 +3903,8 @@ Simulation number: 4 Reaction step number: 274 SrCO3 added: 2.7400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6722e-01 -XStrontianite: 7.3278e-01 +XAragonite: 2.6727e-01 +XStrontianite: 7.3273e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3914,8 +3916,8 @@ Simulation number: 4 Reaction step number: 275 SrCO3 added: 2.7500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6611e-01 -XStrontianite: 7.3389e-01 +XAragonite: 2.6615e-01 +XStrontianite: 7.3385e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3927,8 +3929,8 @@ Simulation number: 4 Reaction step number: 276 SrCO3 added: 2.7600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6501e-01 -XStrontianite: 7.3499e-01 +XAragonite: 2.6505e-01 +XStrontianite: 7.3495e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3940,8 +3942,8 @@ Simulation number: 4 Reaction step number: 277 SrCO3 added: 2.7700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6391e-01 -XStrontianite: 7.3609e-01 +XAragonite: 2.6395e-01 +XStrontianite: 7.3605e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3953,8 +3955,8 @@ Simulation number: 4 Reaction step number: 278 SrCO3 added: 2.7800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6282e-01 -XStrontianite: 7.3718e-01 +XAragonite: 2.6287e-01 +XStrontianite: 7.3713e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3966,8 +3968,8 @@ Simulation number: 4 Reaction step number: 279 SrCO3 added: 2.7900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6175e-01 -XStrontianite: 7.3825e-01 +XAragonite: 2.6179e-01 +XStrontianite: 7.3821e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3979,8 +3981,8 @@ Simulation number: 4 Reaction step number: 280 SrCO3 added: 2.8000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6068e-01 -XStrontianite: 7.3932e-01 +XAragonite: 2.6072e-01 +XStrontianite: 7.3928e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -3992,8 +3994,8 @@ Simulation number: 4 Reaction step number: 281 SrCO3 added: 2.8100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5962e-01 -XStrontianite: 7.4038e-01 +XAragonite: 2.5966e-01 +XStrontianite: 7.4034e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4005,8 +4007,8 @@ Simulation number: 4 Reaction step number: 282 SrCO3 added: 2.8200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5857e-01 -XStrontianite: 7.4143e-01 +XAragonite: 2.5861e-01 +XStrontianite: 7.4139e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4018,8 +4020,8 @@ Simulation number: 4 Reaction step number: 283 SrCO3 added: 2.8300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5752e-01 -XStrontianite: 7.4248e-01 +XAragonite: 2.5757e-01 +XStrontianite: 7.4243e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4031,8 +4033,8 @@ Simulation number: 4 Reaction step number: 284 SrCO3 added: 2.8400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5649e-01 -XStrontianite: 7.4351e-01 +XAragonite: 2.5653e-01 +XStrontianite: 7.4347e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4044,8 +4046,8 @@ Simulation number: 4 Reaction step number: 285 SrCO3 added: 2.8500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5546e-01 -XStrontianite: 7.4454e-01 +XAragonite: 2.5551e-01 +XStrontianite: 7.4449e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4057,8 +4059,8 @@ Simulation number: 4 Reaction step number: 286 SrCO3 added: 2.8600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5445e-01 -XStrontianite: 7.4555e-01 +XAragonite: 2.5449e-01 +XStrontianite: 7.4551e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4070,8 +4072,8 @@ Simulation number: 4 Reaction step number: 287 SrCO3 added: 2.8700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5344e-01 -XStrontianite: 7.4656e-01 +XAragonite: 2.5348e-01 +XStrontianite: 7.4652e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4083,8 +4085,8 @@ Simulation number: 4 Reaction step number: 288 SrCO3 added: 2.8800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5243e-01 -XStrontianite: 7.4757e-01 +XAragonite: 2.5248e-01 +XStrontianite: 7.4752e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4096,8 +4098,8 @@ Simulation number: 4 Reaction step number: 289 SrCO3 added: 2.8900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5144e-01 -XStrontianite: 7.4856e-01 +XAragonite: 2.5148e-01 +XStrontianite: 7.4852e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4109,8 +4111,8 @@ Simulation number: 4 Reaction step number: 290 SrCO3 added: 2.9000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5045e-01 -XStrontianite: 7.4955e-01 +XAragonite: 2.5050e-01 +XStrontianite: 7.4950e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4122,8 +4124,8 @@ Simulation number: 4 Reaction step number: 291 SrCO3 added: 2.9100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4948e-01 -XStrontianite: 7.5052e-01 +XAragonite: 2.4952e-01 +XStrontianite: 7.5048e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4135,8 +4137,8 @@ Simulation number: 4 Reaction step number: 292 SrCO3 added: 2.9200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4851e-01 -XStrontianite: 7.5149e-01 +XAragonite: 2.4855e-01 +XStrontianite: 7.5145e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4148,8 +4150,8 @@ Simulation number: 4 Reaction step number: 293 SrCO3 added: 2.9300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4754e-01 -XStrontianite: 7.5246e-01 +XAragonite: 2.4758e-01 +XStrontianite: 7.5242e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4161,8 +4163,8 @@ Simulation number: 4 Reaction step number: 294 SrCO3 added: 2.9400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4659e-01 -XStrontianite: 7.5341e-01 +XAragonite: 2.4663e-01 +XStrontianite: 7.5337e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4174,8 +4176,8 @@ Simulation number: 4 Reaction step number: 295 SrCO3 added: 2.9500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4564e-01 -XStrontianite: 7.5436e-01 +XAragonite: 2.4568e-01 +XStrontianite: 7.5432e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4187,8 +4189,8 @@ Simulation number: 4 Reaction step number: 296 SrCO3 added: 2.9600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4470e-01 -XStrontianite: 7.5530e-01 +XAragonite: 2.4474e-01 +XStrontianite: 7.5526e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4200,8 +4202,8 @@ Simulation number: 4 Reaction step number: 297 SrCO3 added: 2.9700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4376e-01 -XStrontianite: 7.5624e-01 +XAragonite: 2.4380e-01 +XStrontianite: 7.5620e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4213,8 +4215,8 @@ Simulation number: 4 Reaction step number: 298 SrCO3 added: 2.9800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4284e-01 -XStrontianite: 7.5716e-01 +XAragonite: 2.4288e-01 +XStrontianite: 7.5712e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4226,8 +4228,8 @@ Simulation number: 4 Reaction step number: 299 SrCO3 added: 2.9900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4192e-01 -XStrontianite: 7.5808e-01 +XAragonite: 2.4196e-01 +XStrontianite: 7.5804e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4239,8 +4241,8 @@ Simulation number: 4 Reaction step number: 300 SrCO3 added: 3.0000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4100e-01 -XStrontianite: 7.5900e-01 +XAragonite: 2.4104e-01 +XStrontianite: 7.5896e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4252,8 +4254,8 @@ Simulation number: 4 Reaction step number: 301 SrCO3 added: 3.0100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4010e-01 -XStrontianite: 7.5990e-01 +XAragonite: 2.4014e-01 +XStrontianite: 7.5986e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4265,8 +4267,8 @@ Simulation number: 4 Reaction step number: 302 SrCO3 added: 3.0200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3920e-01 -XStrontianite: 7.6080e-01 +XAragonite: 2.3924e-01 +XStrontianite: 7.6076e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4278,8 +4280,8 @@ Simulation number: 4 Reaction step number: 303 SrCO3 added: 3.0300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3830e-01 -XStrontianite: 7.6170e-01 +XAragonite: 2.3835e-01 +XStrontianite: 7.6165e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4291,8 +4293,8 @@ Simulation number: 4 Reaction step number: 304 SrCO3 added: 3.0400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3742e-01 -XStrontianite: 7.6258e-01 +XAragonite: 2.3746e-01 +XStrontianite: 7.6254e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4304,8 +4306,8 @@ Simulation number: 4 Reaction step number: 305 SrCO3 added: 3.0500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3654e-01 -XStrontianite: 7.6346e-01 +XAragonite: 2.3658e-01 +XStrontianite: 7.6342e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4317,8 +4319,8 @@ Simulation number: 4 Reaction step number: 306 SrCO3 added: 3.0600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3567e-01 -XStrontianite: 7.6433e-01 +XAragonite: 2.3571e-01 +XStrontianite: 7.6429e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4330,8 +4332,8 @@ Simulation number: 4 Reaction step number: 307 SrCO3 added: 3.0700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3480e-01 -XStrontianite: 7.6520e-01 +XAragonite: 2.3484e-01 +XStrontianite: 7.6516e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4343,8 +4345,8 @@ Simulation number: 4 Reaction step number: 308 SrCO3 added: 3.0800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3394e-01 -XStrontianite: 7.6606e-01 +XAragonite: 2.3398e-01 +XStrontianite: 7.6602e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4356,8 +4358,8 @@ Simulation number: 4 Reaction step number: 309 SrCO3 added: 3.0900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3309e-01 -XStrontianite: 7.6691e-01 +XAragonite: 2.3313e-01 +XStrontianite: 7.6687e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4369,8 +4371,8 @@ Simulation number: 4 Reaction step number: 310 SrCO3 added: 3.1000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3224e-01 -XStrontianite: 7.6776e-01 +XAragonite: 2.3228e-01 +XStrontianite: 7.6772e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4382,8 +4384,8 @@ Simulation number: 4 Reaction step number: 311 SrCO3 added: 3.1100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3140e-01 -XStrontianite: 7.6860e-01 +XAragonite: 2.3144e-01 +XStrontianite: 7.6856e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4395,8 +4397,8 @@ Simulation number: 4 Reaction step number: 312 SrCO3 added: 3.1200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3056e-01 -XStrontianite: 7.6944e-01 +XAragonite: 2.3060e-01 +XStrontianite: 7.6940e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4408,8 +4410,8 @@ Simulation number: 4 Reaction step number: 313 SrCO3 added: 3.1300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2973e-01 -XStrontianite: 7.7027e-01 +XAragonite: 2.2977e-01 +XStrontianite: 7.7023e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4421,8 +4423,8 @@ Simulation number: 4 Reaction step number: 314 SrCO3 added: 3.1400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2891e-01 -XStrontianite: 7.7109e-01 +XAragonite: 2.2895e-01 +XStrontianite: 7.7105e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4434,8 +4436,8 @@ Simulation number: 4 Reaction step number: 315 SrCO3 added: 3.1500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2809e-01 -XStrontianite: 7.7191e-01 +XAragonite: 2.2813e-01 +XStrontianite: 7.7187e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4447,8 +4449,8 @@ Simulation number: 4 Reaction step number: 316 SrCO3 added: 3.1600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2728e-01 -XStrontianite: 7.7272e-01 +XAragonite: 2.2732e-01 +XStrontianite: 7.7268e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4460,8 +4462,8 @@ Simulation number: 4 Reaction step number: 317 SrCO3 added: 3.1700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2647e-01 -XStrontianite: 7.7353e-01 +XAragonite: 2.2651e-01 +XStrontianite: 7.7349e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4473,8 +4475,8 @@ Simulation number: 4 Reaction step number: 318 SrCO3 added: 3.1800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2567e-01 -XStrontianite: 7.7433e-01 +XAragonite: 2.2571e-01 +XStrontianite: 7.7429e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4486,8 +4488,8 @@ Simulation number: 4 Reaction step number: 319 SrCO3 added: 3.1900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2488e-01 -XStrontianite: 7.7512e-01 +XAragonite: 2.2492e-01 +XStrontianite: 7.7508e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4499,8 +4501,8 @@ Simulation number: 4 Reaction step number: 320 SrCO3 added: 3.2000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2409e-01 -XStrontianite: 7.7591e-01 +XAragonite: 2.2413e-01 +XStrontianite: 7.7587e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4512,8 +4514,8 @@ Simulation number: 4 Reaction step number: 321 SrCO3 added: 3.2100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2330e-01 -XStrontianite: 7.7670e-01 +XAragonite: 2.2334e-01 +XStrontianite: 7.7666e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4525,8 +4527,8 @@ Simulation number: 4 Reaction step number: 322 SrCO3 added: 3.2200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2253e-01 -XStrontianite: 7.7747e-01 +XAragonite: 2.2257e-01 +XStrontianite: 7.7743e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4538,8 +4540,8 @@ Simulation number: 4 Reaction step number: 323 SrCO3 added: 3.2300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2175e-01 -XStrontianite: 7.7825e-01 +XAragonite: 2.2179e-01 +XStrontianite: 7.7821e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4551,8 +4553,8 @@ Simulation number: 4 Reaction step number: 324 SrCO3 added: 3.2400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2099e-01 -XStrontianite: 7.7901e-01 +XAragonite: 2.2103e-01 +XStrontianite: 7.7897e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4564,8 +4566,8 @@ Simulation number: 4 Reaction step number: 325 SrCO3 added: 3.2500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2022e-01 -XStrontianite: 7.7978e-01 +XAragonite: 2.2026e-01 +XStrontianite: 7.7974e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4577,8 +4579,8 @@ Simulation number: 4 Reaction step number: 326 SrCO3 added: 3.2600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1947e-01 -XStrontianite: 7.8053e-01 +XAragonite: 2.1951e-01 +XStrontianite: 7.8049e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4590,8 +4592,8 @@ Simulation number: 4 Reaction step number: 327 SrCO3 added: 3.2700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1872e-01 -XStrontianite: 7.8128e-01 +XAragonite: 2.1876e-01 +XStrontianite: 7.8124e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4603,8 +4605,8 @@ Simulation number: 4 Reaction step number: 328 SrCO3 added: 3.2800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1797e-01 -XStrontianite: 7.8203e-01 +XAragonite: 2.1801e-01 +XStrontianite: 7.8199e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4616,8 +4618,8 @@ Simulation number: 4 Reaction step number: 329 SrCO3 added: 3.2900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1723e-01 -XStrontianite: 7.8277e-01 +XAragonite: 2.1727e-01 +XStrontianite: 7.8273e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4629,8 +4631,8 @@ Simulation number: 4 Reaction step number: 330 SrCO3 added: 3.3000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1649e-01 -XStrontianite: 7.8351e-01 +XAragonite: 2.1653e-01 +XStrontianite: 7.8347e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4642,8 +4644,8 @@ Simulation number: 4 Reaction step number: 331 SrCO3 added: 3.3100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1576e-01 -XStrontianite: 7.8424e-01 +XAragonite: 2.1580e-01 +XStrontianite: 7.8420e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4655,8 +4657,8 @@ Simulation number: 4 Reaction step number: 332 SrCO3 added: 3.3200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1503e-01 -XStrontianite: 7.8497e-01 +XAragonite: 2.1507e-01 +XStrontianite: 7.8493e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4668,8 +4670,8 @@ Simulation number: 4 Reaction step number: 333 SrCO3 added: 3.3300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1431e-01 -XStrontianite: 7.8569e-01 +XAragonite: 2.1435e-01 +XStrontianite: 7.8565e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4681,8 +4683,8 @@ Simulation number: 4 Reaction step number: 334 SrCO3 added: 3.3400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1360e-01 -XStrontianite: 7.8640e-01 +XAragonite: 2.1363e-01 +XStrontianite: 7.8637e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4694,8 +4696,8 @@ Simulation number: 4 Reaction step number: 335 SrCO3 added: 3.3500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1288e-01 -XStrontianite: 7.8712e-01 +XAragonite: 2.1292e-01 +XStrontianite: 7.8708e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4707,8 +4709,8 @@ Simulation number: 4 Reaction step number: 336 SrCO3 added: 3.3600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1218e-01 -XStrontianite: 7.8782e-01 +XAragonite: 2.1221e-01 +XStrontianite: 7.8779e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4720,8 +4722,8 @@ Simulation number: 4 Reaction step number: 337 SrCO3 added: 3.3700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1147e-01 -XStrontianite: 7.8853e-01 +XAragonite: 2.1151e-01 +XStrontianite: 7.8849e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4733,8 +4735,8 @@ Simulation number: 4 Reaction step number: 338 SrCO3 added: 3.3800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1078e-01 -XStrontianite: 7.8922e-01 +XAragonite: 2.1081e-01 +XStrontianite: 7.8919e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4746,8 +4748,8 @@ Simulation number: 4 Reaction step number: 339 SrCO3 added: 3.3900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1008e-01 -XStrontianite: 7.8992e-01 +XAragonite: 2.1012e-01 +XStrontianite: 7.8988e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4759,8 +4761,8 @@ Simulation number: 4 Reaction step number: 340 SrCO3 added: 3.4000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0939e-01 -XStrontianite: 7.9061e-01 +XAragonite: 2.0943e-01 +XStrontianite: 7.9057e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4772,8 +4774,8 @@ Simulation number: 4 Reaction step number: 341 SrCO3 added: 3.4100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0871e-01 -XStrontianite: 7.9129e-01 +XAragonite: 2.0875e-01 +XStrontianite: 7.9125e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4785,8 +4787,8 @@ Simulation number: 4 Reaction step number: 342 SrCO3 added: 3.4200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0803e-01 -XStrontianite: 7.9197e-01 +XAragonite: 2.0807e-01 +XStrontianite: 7.9193e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4798,8 +4800,8 @@ Simulation number: 4 Reaction step number: 343 SrCO3 added: 3.4300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0735e-01 -XStrontianite: 7.9265e-01 +XAragonite: 2.0739e-01 +XStrontianite: 7.9261e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4811,8 +4813,8 @@ Simulation number: 4 Reaction step number: 344 SrCO3 added: 3.4400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0668e-01 -XStrontianite: 7.9332e-01 +XAragonite: 2.0672e-01 +XStrontianite: 7.9328e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4824,8 +4826,8 @@ Simulation number: 4 Reaction step number: 345 SrCO3 added: 3.4500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0602e-01 -XStrontianite: 7.9398e-01 +XAragonite: 2.0605e-01 +XStrontianite: 7.9395e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4837,8 +4839,8 @@ Simulation number: 4 Reaction step number: 346 SrCO3 added: 3.4600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0535e-01 -XStrontianite: 7.9465e-01 +XAragonite: 2.0539e-01 +XStrontianite: 7.9461e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4850,8 +4852,8 @@ Simulation number: 4 Reaction step number: 347 SrCO3 added: 3.4700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0469e-01 -XStrontianite: 7.9531e-01 +XAragonite: 2.0473e-01 +XStrontianite: 7.9527e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4863,8 +4865,8 @@ Simulation number: 4 Reaction step number: 348 SrCO3 added: 3.4800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0404e-01 -XStrontianite: 7.9596e-01 +XAragonite: 2.0408e-01 +XStrontianite: 7.9592e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4876,8 +4878,8 @@ Simulation number: 4 Reaction step number: 349 SrCO3 added: 3.4900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0339e-01 -XStrontianite: 7.9661e-01 +XAragonite: 2.0343e-01 +XStrontianite: 7.9657e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4889,8 +4891,8 @@ Simulation number: 4 Reaction step number: 350 SrCO3 added: 3.5000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0274e-01 -XStrontianite: 7.9726e-01 +XAragonite: 2.0278e-01 +XStrontianite: 7.9722e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4902,8 +4904,8 @@ Simulation number: 4 Reaction step number: 351 SrCO3 added: 3.5100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0210e-01 -XStrontianite: 7.9790e-01 +XAragonite: 2.0214e-01 +XStrontianite: 7.9786e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4915,8 +4917,8 @@ Simulation number: 4 Reaction step number: 352 SrCO3 added: 3.5200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0147e-01 -XStrontianite: 7.9853e-01 +XAragonite: 2.0150e-01 +XStrontianite: 7.9850e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4928,8 +4930,8 @@ Simulation number: 4 Reaction step number: 353 SrCO3 added: 3.5300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0083e-01 -XStrontianite: 7.9917e-01 +XAragonite: 2.0087e-01 +XStrontianite: 7.9913e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4941,8 +4943,8 @@ Simulation number: 4 Reaction step number: 354 SrCO3 added: 3.5400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0020e-01 -XStrontianite: 7.9980e-01 +XAragonite: 2.0024e-01 +XStrontianite: 7.9976e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4954,8 +4956,8 @@ Simulation number: 4 Reaction step number: 355 SrCO3 added: 3.5500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9958e-01 -XStrontianite: 8.0042e-01 +XAragonite: 1.9961e-01 +XStrontianite: 8.0039e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4967,8 +4969,8 @@ Simulation number: 4 Reaction step number: 356 SrCO3 added: 3.5600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9895e-01 -XStrontianite: 8.0105e-01 +XAragonite: 1.9899e-01 +XStrontianite: 8.0101e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4980,8 +4982,8 @@ Simulation number: 4 Reaction step number: 357 SrCO3 added: 3.5700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9834e-01 -XStrontianite: 8.0166e-01 +XAragonite: 1.9837e-01 +XStrontianite: 8.0163e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -4993,8 +4995,8 @@ Simulation number: 4 Reaction step number: 358 SrCO3 added: 3.5800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9772e-01 -XStrontianite: 8.0228e-01 +XAragonite: 1.9776e-01 +XStrontianite: 8.0224e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5006,8 +5008,8 @@ Simulation number: 4 Reaction step number: 359 SrCO3 added: 3.5900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9711e-01 -XStrontianite: 8.0289e-01 +XAragonite: 1.9715e-01 +XStrontianite: 8.0285e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5019,8 +5021,8 @@ Simulation number: 4 Reaction step number: 360 SrCO3 added: 3.6000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9651e-01 -XStrontianite: 8.0349e-01 +XAragonite: 1.9654e-01 +XStrontianite: 8.0346e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5032,8 +5034,8 @@ Simulation number: 4 Reaction step number: 361 SrCO3 added: 3.6100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9590e-01 -XStrontianite: 8.0410e-01 +XAragonite: 1.9594e-01 +XStrontianite: 8.0406e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5045,8 +5047,8 @@ Simulation number: 4 Reaction step number: 362 SrCO3 added: 3.6200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9530e-01 -XStrontianite: 8.0470e-01 +XAragonite: 1.9534e-01 +XStrontianite: 8.0466e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5058,8 +5060,8 @@ Simulation number: 4 Reaction step number: 363 SrCO3 added: 3.6300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9471e-01 -XStrontianite: 8.0529e-01 +XAragonite: 1.9474e-01 +XStrontianite: 8.0526e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5071,8 +5073,8 @@ Simulation number: 4 Reaction step number: 364 SrCO3 added: 3.6400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9412e-01 -XStrontianite: 8.0588e-01 +XAragonite: 1.9415e-01 +XStrontianite: 8.0585e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5084,8 +5086,8 @@ Simulation number: 4 Reaction step number: 365 SrCO3 added: 3.6500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9353e-01 -XStrontianite: 8.0647e-01 +XAragonite: 1.9356e-01 +XStrontianite: 8.0644e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5097,8 +5099,8 @@ Simulation number: 4 Reaction step number: 366 SrCO3 added: 3.6600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9294e-01 -XStrontianite: 8.0706e-01 +XAragonite: 1.9298e-01 +XStrontianite: 8.0702e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5110,8 +5112,8 @@ Simulation number: 4 Reaction step number: 367 SrCO3 added: 3.6700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9236e-01 -XStrontianite: 8.0764e-01 +XAragonite: 1.9240e-01 +XStrontianite: 8.0760e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5123,8 +5125,8 @@ Simulation number: 4 Reaction step number: 368 SrCO3 added: 3.6800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9178e-01 -XStrontianite: 8.0822e-01 +XAragonite: 1.9182e-01 +XStrontianite: 8.0818e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5136,8 +5138,8 @@ Simulation number: 4 Reaction step number: 369 SrCO3 added: 3.6900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9121e-01 -XStrontianite: 8.0879e-01 +XAragonite: 1.9125e-01 +XStrontianite: 8.0875e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5149,8 +5151,8 @@ Simulation number: 4 Reaction step number: 370 SrCO3 added: 3.7000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9064e-01 -XStrontianite: 8.0936e-01 +XAragonite: 1.9068e-01 +XStrontianite: 8.0932e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5162,8 +5164,8 @@ Simulation number: 4 Reaction step number: 371 SrCO3 added: 3.7100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9007e-01 -XStrontianite: 8.0993e-01 +XAragonite: 1.9011e-01 +XStrontianite: 8.0989e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5175,8 +5177,8 @@ Simulation number: 4 Reaction step number: 372 SrCO3 added: 3.7200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8951e-01 -XStrontianite: 8.1049e-01 +XAragonite: 1.8954e-01 +XStrontianite: 8.1046e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5188,8 +5190,8 @@ Simulation number: 4 Reaction step number: 373 SrCO3 added: 3.7300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8895e-01 -XStrontianite: 8.1105e-01 +XAragonite: 1.8898e-01 +XStrontianite: 8.1102e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5201,8 +5203,8 @@ Simulation number: 4 Reaction step number: 374 SrCO3 added: 3.7400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8839e-01 -XStrontianite: 8.1161e-01 +XAragonite: 1.8843e-01 +XStrontianite: 8.1157e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5214,8 +5216,8 @@ Simulation number: 4 Reaction step number: 375 SrCO3 added: 3.7500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8784e-01 -XStrontianite: 8.1216e-01 +XAragonite: 1.8787e-01 +XStrontianite: 8.1213e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5227,8 +5229,8 @@ Simulation number: 4 Reaction step number: 376 SrCO3 added: 3.7600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8729e-01 -XStrontianite: 8.1271e-01 +XAragonite: 1.8732e-01 +XStrontianite: 8.1268e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5240,8 +5242,8 @@ Simulation number: 4 Reaction step number: 377 SrCO3 added: 3.7700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8674e-01 -XStrontianite: 8.1326e-01 +XAragonite: 1.8677e-01 +XStrontianite: 8.1323e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5253,8 +5255,8 @@ Simulation number: 4 Reaction step number: 378 SrCO3 added: 3.7800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8619e-01 -XStrontianite: 8.1381e-01 +XAragonite: 1.8623e-01 +XStrontianite: 8.1377e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5266,8 +5268,8 @@ Simulation number: 4 Reaction step number: 379 SrCO3 added: 3.7900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8565e-01 -XStrontianite: 8.1435e-01 +XAragonite: 1.8569e-01 +XStrontianite: 8.1431e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5279,8 +5281,8 @@ Simulation number: 4 Reaction step number: 380 SrCO3 added: 3.8000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8511e-01 -XStrontianite: 8.1489e-01 +XAragonite: 1.8515e-01 +XStrontianite: 8.1485e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5292,8 +5294,8 @@ Simulation number: 4 Reaction step number: 381 SrCO3 added: 3.8100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8458e-01 -XStrontianite: 8.1542e-01 +XAragonite: 1.8461e-01 +XStrontianite: 8.1539e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5305,8 +5307,8 @@ Simulation number: 4 Reaction step number: 382 SrCO3 added: 3.8200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8405e-01 -XStrontianite: 8.1595e-01 +XAragonite: 1.8408e-01 +XStrontianite: 8.1592e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5318,8 +5320,8 @@ Simulation number: 4 Reaction step number: 383 SrCO3 added: 3.8300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8352e-01 -XStrontianite: 8.1648e-01 +XAragonite: 1.8355e-01 +XStrontianite: 8.1645e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5331,8 +5333,8 @@ Simulation number: 4 Reaction step number: 384 SrCO3 added: 3.8400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8299e-01 -XStrontianite: 8.1701e-01 +XAragonite: 1.8303e-01 +XStrontianite: 8.1697e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5344,8 +5346,8 @@ Simulation number: 4 Reaction step number: 385 SrCO3 added: 3.8500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8247e-01 -XStrontianite: 8.1753e-01 +XAragonite: 1.8250e-01 +XStrontianite: 8.1750e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5357,8 +5359,8 @@ Simulation number: 4 Reaction step number: 386 SrCO3 added: 3.8600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8195e-01 -XStrontianite: 8.1805e-01 +XAragonite: 1.8198e-01 +XStrontianite: 8.1802e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5370,8 +5372,8 @@ Simulation number: 4 Reaction step number: 387 SrCO3 added: 3.8700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8143e-01 -XStrontianite: 8.1857e-01 +XAragonite: 1.8147e-01 +XStrontianite: 8.1853e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5383,8 +5385,8 @@ Simulation number: 4 Reaction step number: 388 SrCO3 added: 3.8800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8092e-01 -XStrontianite: 8.1908e-01 +XAragonite: 1.8095e-01 +XStrontianite: 8.1905e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5396,8 +5398,8 @@ Simulation number: 4 Reaction step number: 389 SrCO3 added: 3.8900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8041e-01 -XStrontianite: 8.1959e-01 +XAragonite: 1.8044e-01 +XStrontianite: 8.1956e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5409,8 +5411,8 @@ Simulation number: 4 Reaction step number: 390 SrCO3 added: 3.9000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7990e-01 -XStrontianite: 8.2010e-01 +XAragonite: 1.7993e-01 +XStrontianite: 8.2007e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5422,8 +5424,8 @@ Simulation number: 4 Reaction step number: 391 SrCO3 added: 3.9100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7939e-01 -XStrontianite: 8.2061e-01 +XAragonite: 1.7943e-01 +XStrontianite: 8.2057e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5435,8 +5437,8 @@ Simulation number: 4 Reaction step number: 392 SrCO3 added: 3.9200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7889e-01 -XStrontianite: 8.2111e-01 +XAragonite: 1.7892e-01 +XStrontianite: 8.2108e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5448,8 +5450,8 @@ Simulation number: 4 Reaction step number: 393 SrCO3 added: 3.9300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7839e-01 -XStrontianite: 8.2161e-01 +XAragonite: 1.7842e-01 +XStrontianite: 8.2158e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5461,8 +5463,8 @@ Simulation number: 4 Reaction step number: 394 SrCO3 added: 3.9400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7789e-01 -XStrontianite: 8.2211e-01 +XAragonite: 1.7793e-01 +XStrontianite: 8.2207e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5474,8 +5476,8 @@ Simulation number: 4 Reaction step number: 395 SrCO3 added: 3.9500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7740e-01 -XStrontianite: 8.2260e-01 +XAragonite: 1.7743e-01 +XStrontianite: 8.2257e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5487,8 +5489,8 @@ Simulation number: 4 Reaction step number: 396 SrCO3 added: 3.9600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7691e-01 -XStrontianite: 8.2309e-01 +XAragonite: 1.7694e-01 +XStrontianite: 8.2306e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5500,8 +5502,8 @@ Simulation number: 4 Reaction step number: 397 SrCO3 added: 3.9700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7642e-01 -XStrontianite: 8.2358e-01 +XAragonite: 1.7645e-01 +XStrontianite: 8.2355e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5513,8 +5515,8 @@ Simulation number: 4 Reaction step number: 398 SrCO3 added: 3.9800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7593e-01 -XStrontianite: 8.2407e-01 +XAragonite: 1.7597e-01 +XStrontianite: 8.2403e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5526,8 +5528,8 @@ Simulation number: 4 Reaction step number: 399 SrCO3 added: 3.9900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7545e-01 -XStrontianite: 8.2455e-01 +XAragonite: 1.7548e-01 +XStrontianite: 8.2452e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5539,8 +5541,8 @@ Simulation number: 4 Reaction step number: 400 SrCO3 added: 4.0000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7497e-01 -XStrontianite: 8.2503e-01 +XAragonite: 1.7500e-01 +XStrontianite: 8.2500e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5552,8 +5554,8 @@ Simulation number: 4 Reaction step number: 401 SrCO3 added: 4.0100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7449e-01 -XStrontianite: 8.2551e-01 +XAragonite: 1.7452e-01 +XStrontianite: 8.2548e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5565,8 +5567,8 @@ Simulation number: 4 Reaction step number: 402 SrCO3 added: 4.0200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7402e-01 -XStrontianite: 8.2598e-01 +XAragonite: 1.7405e-01 +XStrontianite: 8.2595e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5578,8 +5580,8 @@ Simulation number: 4 Reaction step number: 403 SrCO3 added: 4.0300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7354e-01 -XStrontianite: 8.2646e-01 +XAragonite: 1.7358e-01 +XStrontianite: 8.2642e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5591,8 +5593,8 @@ Simulation number: 4 Reaction step number: 404 SrCO3 added: 4.0400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7307e-01 -XStrontianite: 8.2693e-01 +XAragonite: 1.7311e-01 +XStrontianite: 8.2689e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5604,8 +5606,8 @@ Simulation number: 4 Reaction step number: 405 SrCO3 added: 4.0500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7260e-01 -XStrontianite: 8.2740e-01 +XAragonite: 1.7264e-01 +XStrontianite: 8.2736e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5617,8 +5619,8 @@ Simulation number: 4 Reaction step number: 406 SrCO3 added: 4.0600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7214e-01 -XStrontianite: 8.2786e-01 +XAragonite: 1.7217e-01 +XStrontianite: 8.2783e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5630,8 +5632,8 @@ Simulation number: 4 Reaction step number: 407 SrCO3 added: 4.0700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7168e-01 -XStrontianite: 8.2832e-01 +XAragonite: 1.7171e-01 +XStrontianite: 8.2829e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5643,8 +5645,8 @@ Simulation number: 4 Reaction step number: 408 SrCO3 added: 4.0800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7122e-01 -XStrontianite: 8.2878e-01 +XAragonite: 1.7125e-01 +XStrontianite: 8.2875e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5656,8 +5658,8 @@ Simulation number: 4 Reaction step number: 409 SrCO3 added: 4.0900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7076e-01 -XStrontianite: 8.2924e-01 +XAragonite: 1.7079e-01 +XStrontianite: 8.2921e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5669,8 +5671,8 @@ Simulation number: 4 Reaction step number: 410 SrCO3 added: 4.1000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7030e-01 -XStrontianite: 8.2970e-01 +XAragonite: 1.7034e-01 +XStrontianite: 8.2966e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5682,8 +5684,8 @@ Simulation number: 4 Reaction step number: 411 SrCO3 added: 4.1100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6985e-01 -XStrontianite: 8.3015e-01 +XAragonite: 1.6988e-01 +XStrontianite: 8.3012e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5695,8 +5697,8 @@ Simulation number: 4 Reaction step number: 412 SrCO3 added: 4.1200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6940e-01 -XStrontianite: 8.3060e-01 +XAragonite: 1.6943e-01 +XStrontianite: 8.3057e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5708,8 +5710,8 @@ Simulation number: 4 Reaction step number: 413 SrCO3 added: 4.1300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6895e-01 -XStrontianite: 8.3105e-01 +XAragonite: 1.6898e-01 +XStrontianite: 8.3102e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5721,8 +5723,8 @@ Simulation number: 4 Reaction step number: 414 SrCO3 added: 4.1400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6851e-01 -XStrontianite: 8.3149e-01 +XAragonite: 1.6854e-01 +XStrontianite: 8.3146e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5734,8 +5736,8 @@ Simulation number: 4 Reaction step number: 415 SrCO3 added: 4.1500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6806e-01 -XStrontianite: 8.3194e-01 +XAragonite: 1.6809e-01 +XStrontianite: 8.3191e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5747,8 +5749,8 @@ Simulation number: 4 Reaction step number: 416 SrCO3 added: 4.1600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6762e-01 -XStrontianite: 8.3238e-01 +XAragonite: 1.6765e-01 +XStrontianite: 8.3235e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5760,8 +5762,8 @@ Simulation number: 4 Reaction step number: 417 SrCO3 added: 4.1700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6718e-01 -XStrontianite: 8.3282e-01 +XAragonite: 1.6721e-01 +XStrontianite: 8.3279e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5773,8 +5775,8 @@ Simulation number: 4 Reaction step number: 418 SrCO3 added: 4.1800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6675e-01 -XStrontianite: 8.3325e-01 +XAragonite: 1.6678e-01 +XStrontianite: 8.3322e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5786,8 +5788,8 @@ Simulation number: 4 Reaction step number: 419 SrCO3 added: 4.1900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6631e-01 -XStrontianite: 8.3369e-01 +XAragonite: 1.6634e-01 +XStrontianite: 8.3366e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5799,8 +5801,8 @@ Simulation number: 4 Reaction step number: 420 SrCO3 added: 4.2000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6588e-01 -XStrontianite: 8.3412e-01 +XAragonite: 1.6591e-01 +XStrontianite: 8.3409e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5812,8 +5814,8 @@ Simulation number: 4 Reaction step number: 421 SrCO3 added: 4.2100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6545e-01 -XStrontianite: 8.3455e-01 +XAragonite: 1.6548e-01 +XStrontianite: 8.3452e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5825,8 +5827,8 @@ Simulation number: 4 Reaction step number: 422 SrCO3 added: 4.2200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6502e-01 -XStrontianite: 8.3498e-01 +XAragonite: 1.6505e-01 +XStrontianite: 8.3495e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5838,8 +5840,8 @@ Simulation number: 4 Reaction step number: 423 SrCO3 added: 4.2300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6460e-01 -XStrontianite: 8.3540e-01 +XAragonite: 1.6463e-01 +XStrontianite: 8.3537e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5851,8 +5853,8 @@ Simulation number: 4 Reaction step number: 424 SrCO3 added: 4.2400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6417e-01 -XStrontianite: 8.3583e-01 +XAragonite: 1.6421e-01 +XStrontianite: 8.3579e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5864,8 +5866,8 @@ Simulation number: 4 Reaction step number: 425 SrCO3 added: 4.2500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6375e-01 -XStrontianite: 8.3625e-01 +XAragonite: 1.6378e-01 +XStrontianite: 8.3622e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5877,8 +5879,8 @@ Simulation number: 4 Reaction step number: 426 SrCO3 added: 4.2600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6333e-01 -XStrontianite: 8.3667e-01 +XAragonite: 1.6337e-01 +XStrontianite: 8.3663e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5890,8 +5892,8 @@ Simulation number: 4 Reaction step number: 427 SrCO3 added: 4.2700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6292e-01 -XStrontianite: 8.3708e-01 +XAragonite: 1.6295e-01 +XStrontianite: 8.3705e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5903,8 +5905,8 @@ Simulation number: 4 Reaction step number: 428 SrCO3 added: 4.2800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6250e-01 -XStrontianite: 8.3750e-01 +XAragonite: 1.6253e-01 +XStrontianite: 8.3747e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5916,8 +5918,8 @@ Simulation number: 4 Reaction step number: 429 SrCO3 added: 4.2900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6209e-01 -XStrontianite: 8.3791e-01 +XAragonite: 1.6212e-01 +XStrontianite: 8.3788e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5929,8 +5931,8 @@ Simulation number: 4 Reaction step number: 430 SrCO3 added: 4.3000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6168e-01 -XStrontianite: 8.3832e-01 +XAragonite: 1.6171e-01 +XStrontianite: 8.3829e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5942,8 +5944,8 @@ Simulation number: 4 Reaction step number: 431 SrCO3 added: 4.3100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6127e-01 -XStrontianite: 8.3873e-01 +XAragonite: 1.6130e-01 +XStrontianite: 8.3870e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5955,8 +5957,8 @@ Simulation number: 4 Reaction step number: 432 SrCO3 added: 4.3200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6087e-01 -XStrontianite: 8.3913e-01 +XAragonite: 1.6090e-01 +XStrontianite: 8.3910e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5968,8 +5970,8 @@ Simulation number: 4 Reaction step number: 433 SrCO3 added: 4.3300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6046e-01 -XStrontianite: 8.3954e-01 +XAragonite: 1.6049e-01 +XStrontianite: 8.3951e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5981,8 +5983,8 @@ Simulation number: 4 Reaction step number: 434 SrCO3 added: 4.3400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6006e-01 -XStrontianite: 8.3994e-01 +XAragonite: 1.6009e-01 +XStrontianite: 8.3991e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -5994,8 +5996,8 @@ Simulation number: 4 Reaction step number: 435 SrCO3 added: 4.3500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5966e-01 -XStrontianite: 8.4034e-01 +XAragonite: 1.5969e-01 +XStrontianite: 8.4031e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6007,8 +6009,8 @@ Simulation number: 4 Reaction step number: 436 SrCO3 added: 4.3600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5926e-01 -XStrontianite: 8.4074e-01 +XAragonite: 1.5929e-01 +XStrontianite: 8.4071e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6020,8 +6022,8 @@ Simulation number: 4 Reaction step number: 437 SrCO3 added: 4.3700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5886e-01 -XStrontianite: 8.4114e-01 +XAragonite: 1.5890e-01 +XStrontianite: 8.4110e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6033,8 +6035,8 @@ Simulation number: 4 Reaction step number: 438 SrCO3 added: 4.3800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5847e-01 -XStrontianite: 8.4153e-01 +XAragonite: 1.5850e-01 +XStrontianite: 8.4150e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6046,8 +6048,8 @@ Simulation number: 4 Reaction step number: 439 SrCO3 added: 4.3900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5808e-01 -XStrontianite: 8.4192e-01 +XAragonite: 1.5811e-01 +XStrontianite: 8.4189e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6059,8 +6061,8 @@ Simulation number: 4 Reaction step number: 440 SrCO3 added: 4.4000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5769e-01 -XStrontianite: 8.4231e-01 +XAragonite: 1.5772e-01 +XStrontianite: 8.4228e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6072,8 +6074,8 @@ Simulation number: 4 Reaction step number: 441 SrCO3 added: 4.4100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5730e-01 -XStrontianite: 8.4270e-01 +XAragonite: 1.5733e-01 +XStrontianite: 8.4267e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6085,8 +6087,8 @@ Simulation number: 4 Reaction step number: 442 SrCO3 added: 4.4200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5691e-01 -XStrontianite: 8.4309e-01 +XAragonite: 1.5694e-01 +XStrontianite: 8.4306e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6098,8 +6100,8 @@ Simulation number: 4 Reaction step number: 443 SrCO3 added: 4.4300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5653e-01 -XStrontianite: 8.4347e-01 +XAragonite: 1.5656e-01 +XStrontianite: 8.4344e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6111,8 +6113,8 @@ Simulation number: 4 Reaction step number: 444 SrCO3 added: 4.4400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5615e-01 -XStrontianite: 8.4385e-01 +XAragonite: 1.5618e-01 +XStrontianite: 8.4382e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6124,8 +6126,8 @@ Simulation number: 4 Reaction step number: 445 SrCO3 added: 4.4500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5576e-01 -XStrontianite: 8.4424e-01 +XAragonite: 1.5579e-01 +XStrontianite: 8.4421e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6137,8 +6139,8 @@ Simulation number: 4 Reaction step number: 446 SrCO3 added: 4.4600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5539e-01 -XStrontianite: 8.4461e-01 +XAragonite: 1.5542e-01 +XStrontianite: 8.4458e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6150,8 +6152,8 @@ Simulation number: 4 Reaction step number: 447 SrCO3 added: 4.4700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5501e-01 -XStrontianite: 8.4499e-01 +XAragonite: 1.5504e-01 +XStrontianite: 8.4496e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6163,8 +6165,8 @@ Simulation number: 4 Reaction step number: 448 SrCO3 added: 4.4800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5463e-01 -XStrontianite: 8.4537e-01 +XAragonite: 1.5466e-01 +XStrontianite: 8.4534e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6176,8 +6178,8 @@ Simulation number: 4 Reaction step number: 449 SrCO3 added: 4.4900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5426e-01 -XStrontianite: 8.4574e-01 +XAragonite: 1.5429e-01 +XStrontianite: 8.4571e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6189,8 +6191,8 @@ Simulation number: 4 Reaction step number: 450 SrCO3 added: 4.5000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5389e-01 -XStrontianite: 8.4611e-01 +XAragonite: 1.5392e-01 +XStrontianite: 8.4608e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6202,8 +6204,8 @@ Simulation number: 4 Reaction step number: 451 SrCO3 added: 4.5100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5352e-01 -XStrontianite: 8.4648e-01 +XAragonite: 1.5355e-01 +XStrontianite: 8.4645e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6215,8 +6217,8 @@ Simulation number: 4 Reaction step number: 452 SrCO3 added: 4.5200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5315e-01 -XStrontianite: 8.4685e-01 +XAragonite: 1.5318e-01 +XStrontianite: 8.4682e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6228,8 +6230,8 @@ Simulation number: 4 Reaction step number: 453 SrCO3 added: 4.5300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5278e-01 -XStrontianite: 8.4722e-01 +XAragonite: 1.5281e-01 +XStrontianite: 8.4719e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6241,8 +6243,8 @@ Simulation number: 4 Reaction step number: 454 SrCO3 added: 4.5400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5242e-01 -XStrontianite: 8.4758e-01 +XAragonite: 1.5245e-01 +XStrontianite: 8.4755e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6254,8 +6256,8 @@ Simulation number: 4 Reaction step number: 455 SrCO3 added: 4.5500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5206e-01 -XStrontianite: 8.4794e-01 +XAragonite: 1.5209e-01 +XStrontianite: 8.4791e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6267,8 +6269,8 @@ Simulation number: 4 Reaction step number: 456 SrCO3 added: 4.5600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5169e-01 -XStrontianite: 8.4831e-01 +XAragonite: 1.5172e-01 +XStrontianite: 8.4828e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6280,8 +6282,8 @@ Simulation number: 4 Reaction step number: 457 SrCO3 added: 4.5700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5133e-01 -XStrontianite: 8.4867e-01 +XAragonite: 1.5136e-01 +XStrontianite: 8.4864e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6293,8 +6295,8 @@ Simulation number: 4 Reaction step number: 458 SrCO3 added: 4.5800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5098e-01 -XStrontianite: 8.4902e-01 +XAragonite: 1.5101e-01 +XStrontianite: 8.4899e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6306,8 +6308,8 @@ Simulation number: 4 Reaction step number: 459 SrCO3 added: 4.5900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5062e-01 -XStrontianite: 8.4938e-01 +XAragonite: 1.5065e-01 +XStrontianite: 8.4935e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6319,8 +6321,8 @@ Simulation number: 4 Reaction step number: 460 SrCO3 added: 4.6000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5027e-01 -XStrontianite: 8.4973e-01 +XAragonite: 1.5030e-01 +XStrontianite: 8.4970e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6332,8 +6334,8 @@ Simulation number: 4 Reaction step number: 461 SrCO3 added: 4.6100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4991e-01 -XStrontianite: 8.5009e-01 +XAragonite: 1.4994e-01 +XStrontianite: 8.5006e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6345,8 +6347,8 @@ Simulation number: 4 Reaction step number: 462 SrCO3 added: 4.6200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4956e-01 -XStrontianite: 8.5044e-01 +XAragonite: 1.4959e-01 +XStrontianite: 8.5041e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6358,8 +6360,8 @@ Simulation number: 4 Reaction step number: 463 SrCO3 added: 4.6300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4921e-01 -XStrontianite: 8.5079e-01 +XAragonite: 1.4924e-01 +XStrontianite: 8.5076e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6371,8 +6373,8 @@ Simulation number: 4 Reaction step number: 464 SrCO3 added: 4.6400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4887e-01 -XStrontianite: 8.5113e-01 +XAragonite: 1.4889e-01 +XStrontianite: 8.5111e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6384,8 +6386,8 @@ Simulation number: 4 Reaction step number: 465 SrCO3 added: 4.6500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4852e-01 -XStrontianite: 8.5148e-01 +XAragonite: 1.4855e-01 +XStrontianite: 8.5145e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6397,8 +6399,8 @@ Simulation number: 4 Reaction step number: 466 SrCO3 added: 4.6600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4817e-01 -XStrontianite: 8.5183e-01 +XAragonite: 1.4820e-01 +XStrontianite: 8.5180e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6410,8 +6412,8 @@ Simulation number: 4 Reaction step number: 467 SrCO3 added: 4.6700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4783e-01 -XStrontianite: 8.5217e-01 +XAragonite: 1.4786e-01 +XStrontianite: 8.5214e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6423,8 +6425,8 @@ Simulation number: 4 Reaction step number: 468 SrCO3 added: 4.6800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4749e-01 -XStrontianite: 8.5251e-01 +XAragonite: 1.4752e-01 +XStrontianite: 8.5248e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6436,8 +6438,8 @@ Simulation number: 4 Reaction step number: 469 SrCO3 added: 4.6900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4715e-01 -XStrontianite: 8.5285e-01 +XAragonite: 1.4718e-01 +XStrontianite: 8.5282e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6449,8 +6451,8 @@ Simulation number: 4 Reaction step number: 470 SrCO3 added: 4.7000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4681e-01 -XStrontianite: 8.5319e-01 +XAragonite: 1.4684e-01 +XStrontianite: 8.5316e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6462,8 +6464,8 @@ Simulation number: 4 Reaction step number: 471 SrCO3 added: 4.7100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4648e-01 -XStrontianite: 8.5352e-01 +XAragonite: 1.4650e-01 +XStrontianite: 8.5350e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6475,8 +6477,8 @@ Simulation number: 4 Reaction step number: 472 SrCO3 added: 4.7200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4614e-01 -XStrontianite: 8.5386e-01 +XAragonite: 1.4617e-01 +XStrontianite: 8.5383e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6488,8 +6490,8 @@ Simulation number: 4 Reaction step number: 473 SrCO3 added: 4.7300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4581e-01 -XStrontianite: 8.5419e-01 +XAragonite: 1.4584e-01 +XStrontianite: 8.5416e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6501,8 +6503,8 @@ Simulation number: 4 Reaction step number: 474 SrCO3 added: 4.7400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4547e-01 -XStrontianite: 8.5453e-01 +XAragonite: 1.4550e-01 +XStrontianite: 8.5450e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6514,8 +6516,8 @@ Simulation number: 4 Reaction step number: 475 SrCO3 added: 4.7500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4514e-01 -XStrontianite: 8.5486e-01 +XAragonite: 1.4517e-01 +XStrontianite: 8.5483e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6527,8 +6529,8 @@ Simulation number: 4 Reaction step number: 476 SrCO3 added: 4.7600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4481e-01 -XStrontianite: 8.5519e-01 +XAragonite: 1.4484e-01 +XStrontianite: 8.5516e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6540,8 +6542,8 @@ Simulation number: 4 Reaction step number: 477 SrCO3 added: 4.7700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4449e-01 -XStrontianite: 8.5551e-01 +XAragonite: 1.4452e-01 +XStrontianite: 8.5548e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6553,8 +6555,8 @@ Simulation number: 4 Reaction step number: 478 SrCO3 added: 4.7800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4416e-01 -XStrontianite: 8.5584e-01 +XAragonite: 1.4419e-01 +XStrontianite: 8.5581e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6566,8 +6568,8 @@ Simulation number: 4 Reaction step number: 479 SrCO3 added: 4.7900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4384e-01 -XStrontianite: 8.5616e-01 +XAragonite: 1.4386e-01 +XStrontianite: 8.5614e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6579,8 +6581,8 @@ Simulation number: 4 Reaction step number: 480 SrCO3 added: 4.8000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4351e-01 -XStrontianite: 8.5649e-01 +XAragonite: 1.4354e-01 +XStrontianite: 8.5646e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6592,8 +6594,8 @@ Simulation number: 4 Reaction step number: 481 SrCO3 added: 4.8100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4319e-01 -XStrontianite: 8.5681e-01 +XAragonite: 1.4322e-01 +XStrontianite: 8.5678e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6605,8 +6607,8 @@ Simulation number: 4 Reaction step number: 482 SrCO3 added: 4.8200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4287e-01 -XStrontianite: 8.5713e-01 +XAragonite: 1.4290e-01 +XStrontianite: 8.5710e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6618,8 +6620,8 @@ Simulation number: 4 Reaction step number: 483 SrCO3 added: 4.8300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4255e-01 -XStrontianite: 8.5745e-01 +XAragonite: 1.4258e-01 +XStrontianite: 8.5742e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6631,8 +6633,8 @@ Simulation number: 4 Reaction step number: 484 SrCO3 added: 4.8400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4223e-01 -XStrontianite: 8.5777e-01 +XAragonite: 1.4226e-01 +XStrontianite: 8.5774e-01 XCa: 9.0898e-01 XSr: 9.1023e-02 Misc 1: 4.8032e-03 @@ -6647,7 +6649,7 @@ Log Sigma pi: -8.2974e+00 XAragonite: 1.4211e-01 XStrontianite: 8.5789e-01 XCa: 9.0896e-01 -XSr: 9.1045e-02 +XSr: 9.1042e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6659,8 +6661,8 @@ SrCO3 added: 4.8600e-03 Log Sigma pi: -8.2976e+00 XAragonite: 1.4207e-01 XStrontianite: 8.5793e-01 -XCa: 9.0892e-01 -XSr: 9.1077e-02 +XCa: 9.0893e-01 +XSr: 9.1074e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6670,10 +6672,10 @@ Simulation number: 4 Reaction step number: 487 SrCO3 added: 4.8700e-03 Log Sigma pi: -8.2977e+00 -XAragonite: 1.4202e-01 -XStrontianite: 8.5798e-01 +XAragonite: 1.4203e-01 +XStrontianite: 8.5797e-01 XCa: 9.0889e-01 -XSr: 9.1109e-02 +XSr: 9.1106e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6686,7 +6688,7 @@ Log Sigma pi: -8.2978e+00 XAragonite: 1.4198e-01 XStrontianite: 8.5802e-01 XCa: 9.0886e-01 -XSr: 9.1141e-02 +XSr: 9.1138e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6699,7 +6701,7 @@ Log Sigma pi: -8.2980e+00 XAragonite: 1.4194e-01 XStrontianite: 8.5806e-01 XCa: 9.0883e-01 -XSr: 9.1173e-02 +XSr: 9.1170e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6711,8 +6713,8 @@ SrCO3 added: 4.9000e-03 Log Sigma pi: -8.2981e+00 XAragonite: 1.4190e-01 XStrontianite: 8.5810e-01 -XCa: 9.0879e-01 -XSr: 9.1205e-02 +XCa: 9.0880e-01 +XSr: 9.1202e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6722,10 +6724,10 @@ Simulation number: 4 Reaction step number: 491 SrCO3 added: 4.9100e-03 Log Sigma pi: -8.2982e+00 -XAragonite: 1.4185e-01 -XStrontianite: 8.5815e-01 -XCa: 9.0876e-01 -XSr: 9.1237e-02 +XAragonite: 1.4186e-01 +XStrontianite: 8.5814e-01 +XCa: 9.0877e-01 +XSr: 9.1234e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6734,11 +6736,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 492 SrCO3 added: 4.9200e-03 -Log Sigma pi: -8.2984e+00 +Log Sigma pi: -8.2983e+00 XAragonite: 1.4181e-01 XStrontianite: 8.5819e-01 XCa: 9.0873e-01 -XSr: 9.1269e-02 +XSr: 9.1266e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6751,7 +6753,7 @@ Log Sigma pi: -8.2985e+00 XAragonite: 1.4177e-01 XStrontianite: 8.5823e-01 XCa: 9.0870e-01 -XSr: 9.1301e-02 +XSr: 9.1298e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6764,7 +6766,7 @@ Log Sigma pi: -8.2986e+00 XAragonite: 1.4173e-01 XStrontianite: 8.5827e-01 XCa: 9.0867e-01 -XSr: 9.1333e-02 +XSr: 9.1330e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6774,10 +6776,10 @@ Simulation number: 4 Reaction step number: 495 SrCO3 added: 4.9500e-03 Log Sigma pi: -8.2987e+00 -XAragonite: 1.4168e-01 -XStrontianite: 8.5832e-01 -XCa: 9.0863e-01 -XSr: 9.1365e-02 +XAragonite: 1.4169e-01 +XStrontianite: 8.5831e-01 +XCa: 9.0864e-01 +XSr: 9.1362e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6787,10 +6789,10 @@ Simulation number: 4 Reaction step number: 496 SrCO3 added: 4.9600e-03 Log Sigma pi: -8.2989e+00 -XAragonite: 1.4164e-01 -XStrontianite: 8.5836e-01 -XCa: 9.0860e-01 -XSr: 9.1397e-02 +XAragonite: 1.4165e-01 +XStrontianite: 8.5835e-01 +XCa: 9.0861e-01 +XSr: 9.1394e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6803,7 +6805,7 @@ Log Sigma pi: -8.2990e+00 XAragonite: 1.4160e-01 XStrontianite: 8.5840e-01 XCa: 9.0857e-01 -XSr: 9.1429e-02 +XSr: 9.1426e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6816,7 +6818,7 @@ Log Sigma pi: -8.2991e+00 XAragonite: 1.4156e-01 XStrontianite: 8.5844e-01 XCa: 9.0854e-01 -XSr: 9.1461e-02 +XSr: 9.1458e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6825,11 +6827,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 499 SrCO3 added: 4.9900e-03 -Log Sigma pi: -8.2993e+00 +Log Sigma pi: -8.2992e+00 XAragonite: 1.4152e-01 XStrontianite: 8.5848e-01 XCa: 9.0851e-01 -XSr: 9.1493e-02 +XSr: 9.1490e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6839,10 +6841,10 @@ Simulation number: 4 Reaction step number: 500 SrCO3 added: 5.0000e-03 Log Sigma pi: -8.2994e+00 -XAragonite: 1.4147e-01 -XStrontianite: 8.5853e-01 -XCa: 9.0847e-01 -XSr: 9.1525e-02 +XAragonite: 1.4148e-01 +XStrontianite: 8.5852e-01 +XCa: 9.0848e-01 +XSr: 9.1522e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6858,10 +6860,10 @@ Simulation number: 5 Reaction step number: 1 SrCO3 added: 5.0000e-03 Log Sigma pi: -8.2994e+00 -XAragonite: 1.4147e-01 -XStrontianite: 8.5853e-01 -XCa: 9.0847e-01 -XSr: 9.1525e-02 +XAragonite: 1.4148e-01 +XStrontianite: 8.5852e-01 +XCa: 9.0848e-01 +XSr: 9.1522e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6897,8 +6899,8 @@ Simulation number: 5 Reaction step number: 4 SrCO3 added: 2.0000e-02 Log Sigma pi: -8.4405e+00 -XAragonite: 1.0243e-01 -XStrontianite: 8.9757e-01 +XAragonite: 1.0242e-01 +XStrontianite: 8.9758e-01 XCa: 8.6700e-01 XSr: 1.3300e-01 Misc 1: 4.8032e-03 @@ -6910,10 +6912,10 @@ Simulation number: 5 Reaction step number: 5 SrCO3 added: 2.5000e-02 Log Sigma pi: -8.4739e+00 -XAragonite: 9.4793e-02 +XAragonite: 9.4788e-02 XStrontianite: 9.0521e-01 -XCa: 8.5502e-01 -XSr: 1.4498e-01 +XCa: 8.5501e-01 +XSr: 1.4499e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6923,10 +6925,10 @@ Simulation number: 5 Reaction step number: 6 SrCO3 added: 3.0000e-02 Log Sigma pi: -8.5033e+00 -XAragonite: 8.8460e-02 -XStrontianite: 9.1154e-01 -XCa: 8.4366e-01 -XSr: 1.5634e-01 +XAragonite: 8.8454e-02 +XStrontianite: 9.1155e-01 +XCa: 8.4365e-01 +XSr: 1.5635e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6936,10 +6938,10 @@ Simulation number: 5 Reaction step number: 7 SrCO3 added: 3.5000e-02 Log Sigma pi: -8.5296e+00 -XAragonite: 8.3090e-02 -XStrontianite: 9.1691e-01 -XCa: 8.3282e-01 -XSr: 1.6718e-01 +XAragonite: 8.3084e-02 +XStrontianite: 9.1692e-01 +XCa: 8.3281e-01 +XSr: 1.6719e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6949,10 +6951,10 @@ Simulation number: 5 Reaction step number: 8 SrCO3 added: 4.0000e-02 Log Sigma pi: -8.5534e+00 -XAragonite: 7.8458e-02 -XStrontianite: 9.2154e-01 -XCa: 8.2244e-01 -XSr: 1.7756e-01 +XAragonite: 7.8452e-02 +XStrontianite: 9.2155e-01 +XCa: 8.2242e-01 +XSr: 1.7758e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6961,11 +6963,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 9 SrCO3 added: 4.5000e-02 -Log Sigma pi: -8.5750e+00 -XAragonite: 7.4408e-02 -XStrontianite: 9.2559e-01 -XCa: 8.1246e-01 -XSr: 1.8754e-01 +Log Sigma pi: -8.5751e+00 +XAragonite: 7.4402e-02 +XStrontianite: 9.2560e-01 +XCa: 8.1245e-01 +XSr: 1.8755e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6975,10 +6977,10 @@ Simulation number: 5 Reaction step number: 10 SrCO3 added: 5.0000e-02 Log Sigma pi: -8.5949e+00 -XAragonite: 7.0827e-02 -XStrontianite: 9.2917e-01 -XCa: 8.0286e-01 -XSr: 1.9714e-01 +XAragonite: 7.0821e-02 +XStrontianite: 9.2918e-01 +XCa: 8.0284e-01 +XSr: 1.9716e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6988,10 +6990,10 @@ Simulation number: 5 Reaction step number: 11 SrCO3 added: 5.5000e-02 Log Sigma pi: -8.6133e+00 -XAragonite: 6.7631e-02 +XAragonite: 6.7625e-02 XStrontianite: 9.3237e-01 -XCa: 7.9359e-01 -XSr: 2.0641e-01 +XCa: 7.9357e-01 +XSr: 2.0643e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7001,10 +7003,10 @@ Simulation number: 5 Reaction step number: 12 SrCO3 added: 6.0000e-02 Log Sigma pi: -8.6303e+00 -XAragonite: 6.4756e-02 -XStrontianite: 9.3524e-01 -XCa: 7.8462e-01 -XSr: 2.1538e-01 +XAragonite: 6.4751e-02 +XStrontianite: 9.3525e-01 +XCa: 7.8460e-01 +XSr: 2.1540e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7014,10 +7016,10 @@ Simulation number: 5 Reaction step number: 13 SrCO3 added: 6.5000e-02 Log Sigma pi: -8.6462e+00 -XAragonite: 6.2153e-02 +XAragonite: 6.2147e-02 XStrontianite: 9.3785e-01 -XCa: 7.7595e-01 -XSr: 2.2405e-01 +XCa: 7.7593e-01 +XSr: 2.2407e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7027,10 +7029,10 @@ Simulation number: 5 Reaction step number: 14 SrCO3 added: 7.0000e-02 Log Sigma pi: -8.6610e+00 -XAragonite: 5.9781e-02 +XAragonite: 5.9776e-02 XStrontianite: 9.4022e-01 -XCa: 7.6753e-01 -XSr: 2.3247e-01 +XCa: 7.6751e-01 +XSr: 2.3249e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7040,10 +7042,10 @@ Simulation number: 5 Reaction step number: 15 SrCO3 added: 7.5000e-02 Log Sigma pi: -8.6750e+00 -XAragonite: 5.7610e-02 -XStrontianite: 9.4239e-01 -XCa: 7.5937e-01 -XSr: 2.4063e-01 +XAragonite: 5.7604e-02 +XStrontianite: 9.4240e-01 +XCa: 7.5935e-01 +XSr: 2.4065e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7053,10 +7055,10 @@ Simulation number: 5 Reaction step number: 16 SrCO3 added: 8.0000e-02 Log Sigma pi: -8.6881e+00 -XAragonite: 5.5612e-02 +XAragonite: 5.5606e-02 XStrontianite: 9.4439e-01 -XCa: 7.5144e-01 -XSr: 2.4856e-01 +XCa: 7.5142e-01 +XSr: 2.4858e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7066,10 +7068,10 @@ Simulation number: 5 Reaction step number: 17 SrCO3 added: 8.5000e-02 Log Sigma pi: -8.7005e+00 -XAragonite: 5.3766e-02 -XStrontianite: 9.4623e-01 -XCa: 7.4372e-01 -XSr: 2.5628e-01 +XAragonite: 5.3761e-02 +XStrontianite: 9.4624e-01 +XCa: 7.4370e-01 +XSr: 2.5630e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7079,10 +7081,10 @@ Simulation number: 5 Reaction step number: 18 SrCO3 added: 9.0000e-02 Log Sigma pi: -8.7122e+00 -XAragonite: 5.2054e-02 +XAragonite: 5.2050e-02 XStrontianite: 9.4795e-01 -XCa: 7.3622e-01 -XSr: 2.6378e-01 +XCa: 7.3619e-01 +XSr: 2.6381e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7091,11 +7093,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 19 SrCO3 added: 9.5000e-02 -Log Sigma pi: -8.7233e+00 -XAragonite: 5.0462e-02 +Log Sigma pi: -8.7234e+00 +XAragonite: 5.0457e-02 XStrontianite: 9.4954e-01 -XCa: 7.2891e-01 -XSr: 2.7109e-01 +XCa: 7.2888e-01 +XSr: 2.7112e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7105,10 +7107,10 @@ Simulation number: 5 Reaction step number: 20 SrCO3 added: 1.0000e-01 Log Sigma pi: -8.7339e+00 -XAragonite: 4.8976e-02 -XStrontianite: 9.5102e-01 -XCa: 7.2178e-01 -XSr: 2.7822e-01 +XAragonite: 4.8972e-02 +XStrontianite: 9.5103e-01 +XCa: 7.2176e-01 +XSr: 2.7824e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7124,10 +7126,10 @@ Simulation number: 6 Reaction step number: 1 SrCO3 added: 1.0000e-01 Log Sigma pi: -8.7339e+00 -XAragonite: 4.8976e-02 -XStrontianite: 9.5102e-01 -XCa: 7.2178e-01 -XSr: 2.7822e-01 +XAragonite: 4.8972e-02 +XStrontianite: 9.5103e-01 +XCa: 7.2176e-01 +XSr: 2.7824e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7137,10 +7139,10 @@ Simulation number: 6 Reaction step number: 2 SrCO3 added: 2.0000e-01 Log Sigma pi: -8.8751e+00 -XAragonite: 3.1479e-02 +XAragonite: 3.1476e-02 XStrontianite: 9.6852e-01 -XCa: 6.0794e-01 -XSr: 3.9206e-01 +XCa: 6.0792e-01 +XSr: 3.9208e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7149,11 +7151,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 3 SrCO3 added: 3.0000e-01 -Log Sigma pi: -8.9519e+00 -XAragonite: 2.3571e-02 +Log Sigma pi: -8.9520e+00 +XAragonite: 2.3569e-02 XStrontianite: 9.7643e-01 -XCa: 5.2860e-01 -XSr: 4.7140e-01 +XCa: 5.2858e-01 +XSr: 4.7142e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7163,10 +7165,10 @@ Simulation number: 6 Reaction step number: 4 SrCO3 added: 4.0000e-01 Log Sigma pi: -9.0019e+00 -XAragonite: 1.8958e-02 +XAragonite: 1.8957e-02 XStrontianite: 9.8104e-01 -XCa: 4.6901e-01 -XSr: 5.3099e-01 +XCa: 4.6899e-01 +XSr: 5.3101e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7176,10 +7178,10 @@ Simulation number: 6 Reaction step number: 5 SrCO3 added: 5.0000e-01 Log Sigma pi: -9.0375e+00 -XAragonite: 1.5905e-02 -XStrontianite: 9.8409e-01 -XCa: 4.2220e-01 -XSr: 5.7780e-01 +XAragonite: 1.5904e-02 +XStrontianite: 9.8410e-01 +XCa: 4.2219e-01 +XSr: 5.7781e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7189,10 +7191,10 @@ Simulation number: 6 Reaction step number: 6 SrCO3 added: 6.0000e-01 Log Sigma pi: -9.0643e+00 -XAragonite: 1.3724e-02 +XAragonite: 1.3723e-02 XStrontianite: 9.8628e-01 -XCa: 3.8428e-01 -XSr: 6.1572e-01 +XCa: 3.8427e-01 +XSr: 6.1573e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7202,10 +7204,10 @@ Simulation number: 6 Reaction step number: 7 SrCO3 added: 7.0000e-01 Log Sigma pi: -9.0854e+00 -XAragonite: 1.2082e-02 +XAragonite: 1.2081e-02 XStrontianite: 9.8792e-01 -XCa: 3.5285e-01 -XSr: 6.4715e-01 +XCa: 3.5284e-01 +XSr: 6.4716e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7217,8 +7219,8 @@ SrCO3 added: 8.0000e-01 Log Sigma pi: -9.1024e+00 XAragonite: 1.0798e-02 XStrontianite: 9.8920e-01 -XCa: 3.2632e-01 -XSr: 6.7368e-01 +XCa: 3.2631e-01 +XSr: 6.7369e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7228,10 +7230,10 @@ Simulation number: 6 Reaction step number: 9 SrCO3 added: 9.0000e-01 Log Sigma pi: -9.1165e+00 -XAragonite: 9.7664e-03 +XAragonite: 9.7659e-03 XStrontianite: 9.9023e-01 -XCa: 3.0360e-01 -XSr: 6.9640e-01 +XCa: 3.0358e-01 +XSr: 6.9642e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7241,10 +7243,10 @@ Simulation number: 6 Reaction step number: 10 SrCO3 added: 1 Log Sigma pi: -9.1284e+00 -XAragonite: 8.9175e-03 +XAragonite: 8.9171e-03 XStrontianite: 9.9108e-01 -XCa: 2.8390e-01 -XSr: 7.1610e-01 +XCa: 2.8389e-01 +XSr: 7.1611e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7254,10 +7256,10 @@ Simulation number: 6 Reaction step number: 11 SrCO3 added: 1.1000e+00 Log Sigma pi: -9.1385e+00 -XAragonite: 8.2065e-03 +XAragonite: 8.2062e-03 XStrontianite: 9.9179e-01 -XCa: 2.6665e-01 -XSr: 7.3335e-01 +XCa: 2.6664e-01 +XSr: 7.3336e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7267,10 +7269,10 @@ Simulation number: 6 Reaction step number: 12 SrCO3 added: 1.2000e+00 Log Sigma pi: -9.1472e+00 -XAragonite: 7.6019e-03 +XAragonite: 7.6017e-03 XStrontianite: 9.9240e-01 -XCa: 2.5141e-01 -XSr: 7.4859e-01 +XCa: 2.5140e-01 +XSr: 7.4860e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7280,10 +7282,10 @@ Simulation number: 6 Reaction step number: 13 SrCO3 added: 1.3000e+00 Log Sigma pi: -9.1549e+00 -XAragonite: 7.0814e-03 +XAragonite: 7.0811e-03 XStrontianite: 9.9292e-01 -XCa: 2.3785e-01 -XSr: 7.6215e-01 +XCa: 2.3784e-01 +XSr: 7.6216e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7293,10 +7295,10 @@ Simulation number: 6 Reaction step number: 14 SrCO3 added: 1.4000e+00 Log Sigma pi: -9.1616e+00 -XAragonite: 6.6283e-03 +XAragonite: 6.6281e-03 XStrontianite: 9.9337e-01 -XCa: 2.2569e-01 -XSr: 7.7431e-01 +XCa: 2.2568e-01 +XSr: 7.7432e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7306,10 +7308,10 @@ Simulation number: 6 Reaction step number: 15 SrCO3 added: 1.5000e+00 Log Sigma pi: -9.1676e+00 -XAragonite: 6.2303e-03 +XAragonite: 6.2301e-03 XStrontianite: 9.9377e-01 -XCa: 2.1473e-01 -XSr: 7.8527e-01 +XCa: 2.1472e-01 +XSr: 7.8528e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7319,7 +7321,7 @@ Simulation number: 6 Reaction step number: 16 SrCO3 added: 1.6000e+00 Log Sigma pi: -9.1730e+00 -XAragonite: 5.8778e-03 +XAragonite: 5.8776e-03 XStrontianite: 9.9412e-01 XCa: 2.0479e-01 XSr: 7.9521e-01 @@ -7332,10 +7334,10 @@ Simulation number: 6 Reaction step number: 17 SrCO3 added: 1.7000e+00 Log Sigma pi: -9.1778e+00 -XAragonite: 5.5634e-03 +XAragonite: 5.5632e-03 XStrontianite: 9.9444e-01 -XCa: 1.9575e-01 -XSr: 8.0425e-01 +XCa: 1.9574e-01 +XSr: 8.0426e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7345,7 +7347,7 @@ Simulation number: 6 Reaction step number: 18 SrCO3 added: 1.8000e+00 Log Sigma pi: -9.1822e+00 -XAragonite: 5.2812e-03 +XAragonite: 5.2810e-03 XStrontianite: 9.9472e-01 XCa: 1.8747e-01 XSr: 8.1253e-01 @@ -7358,7 +7360,7 @@ Simulation number: 6 Reaction step number: 19 SrCO3 added: 1.9000e+00 Log Sigma pi: -9.1861e+00 -XAragonite: 5.0264e-03 +XAragonite: 5.0263e-03 XStrontianite: 9.9497e-01 XCa: 1.7987e-01 XSr: 8.2013e-01 @@ -7371,7 +7373,7 @@ Simulation number: 6 Reaction step number: 20 SrCO3 added: 2 Log Sigma pi: -9.1898e+00 -XAragonite: 4.7952e-03 +XAragonite: 4.7951e-03 XStrontianite: 9.9520e-01 XCa: 1.7287e-01 XSr: 8.2713e-01 @@ -7384,7 +7386,7 @@ Simulation number: 6 Reaction step number: 21 SrCO3 added: 2.1000e+00 Log Sigma pi: -9.1931e+00 -XAragonite: 4.5845e-03 +XAragonite: 4.5844e-03 XStrontianite: 9.9542e-01 XCa: 1.6640e-01 XSr: 8.3360e-01 @@ -7397,7 +7399,7 @@ Simulation number: 6 Reaction step number: 22 SrCO3 added: 2.2000e+00 Log Sigma pi: -9.1962e+00 -XAragonite: 4.3917e-03 +XAragonite: 4.3916e-03 XStrontianite: 9.9561e-01 XCa: 1.6040e-01 XSr: 8.3960e-01 @@ -7410,10 +7412,10 @@ Simulation number: 6 Reaction step number: 23 SrCO3 added: 2.3000e+00 Log Sigma pi: -9.1990e+00 -XAragonite: 4.2145e-03 +XAragonite: 4.2144e-03 XStrontianite: 9.9579e-01 -XCa: 1.5482e-01 -XSr: 8.4518e-01 +XCa: 1.5481e-01 +XSr: 8.4519e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7423,7 +7425,7 @@ Simulation number: 6 Reaction step number: 24 SrCO3 added: 2.4000e+00 Log Sigma pi: -9.2016e+00 -XAragonite: 4.0511e-03 +XAragonite: 4.0510e-03 XStrontianite: 9.9595e-01 XCa: 1.4961e-01 XSr: 8.5039e-01 @@ -7462,10 +7464,10 @@ Simulation number: 6 Reaction step number: 27 SrCO3 added: 2.7000e+00 Log Sigma pi: -9.2084e+00 -XAragonite: 3.6293e-03 +XAragonite: 3.6292e-03 XStrontianite: 9.9637e-01 -XCa: 1.3592e-01 -XSr: 8.6408e-01 +XCa: 1.3591e-01 +XSr: 8.6409e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7475,7 +7477,7 @@ Simulation number: 6 Reaction step number: 28 SrCO3 added: 2.8000e+00 Log Sigma pi: -9.2104e+00 -XAragonite: 3.5077e-03 +XAragonite: 3.5076e-03 XStrontianite: 9.9649e-01 XCa: 1.3189e-01 XSr: 8.6811e-01 @@ -7501,10 +7503,10 @@ Simulation number: 6 Reaction step number: 30 SrCO3 added: 3 Log Sigma pi: -9.2140e+00 -XAragonite: 3.2874e-03 +XAragonite: 3.2873e-03 XStrontianite: 9.9671e-01 -XCa: 1.2453e-01 -XSr: 8.7547e-01 +XCa: 1.2452e-01 +XSr: 8.7548e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7527,7 +7529,7 @@ Simulation number: 6 Reaction step number: 32 SrCO3 added: 3.2000e+00 Log Sigma pi: -9.2172e+00 -XAragonite: 3.0932e-03 +XAragonite: 3.0931e-03 XStrontianite: 9.9691e-01 XCa: 1.1794e-01 XSr: 8.8206e-01 @@ -7540,7 +7542,7 @@ Simulation number: 6 Reaction step number: 33 SrCO3 added: 3.3000e+00 Log Sigma pi: -9.2187e+00 -XAragonite: 3.0045e-03 +XAragonite: 3.0044e-03 XStrontianite: 9.9700e-01 XCa: 1.1490e-01 XSr: 8.8510e-01 @@ -7568,8 +7570,8 @@ SrCO3 added: 3.5000e+00 Log Sigma pi: -9.2214e+00 XAragonite: 2.8415e-03 XStrontianite: 9.9716e-01 -XCa: 1.0928e-01 -XSr: 8.9072e-01 +XCa: 1.0927e-01 +XSr: 8.9073e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7594,8 +7596,8 @@ SrCO3 added: 3.7000e+00 Log Sigma pi: -9.2239e+00 XAragonite: 2.6954e-03 XStrontianite: 9.9730e-01 -XCa: 1.0418e-01 -XSr: 8.9582e-01 +XCa: 1.0417e-01 +XSr: 8.9583e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7605,7 +7607,7 @@ Simulation number: 6 Reaction step number: 38 SrCO3 added: 3.8000e+00 Log Sigma pi: -9.2250e+00 -XAragonite: 2.6279e-03 +XAragonite: 2.6278e-03 XStrontianite: 9.9737e-01 XCa: 1.0180e-01 XSr: 8.9820e-01 @@ -7620,7 +7622,7 @@ SrCO3 added: 3.9000e+00 Log Sigma pi: -9.2261e+00 XAragonite: 2.5636e-03 XStrontianite: 9.9744e-01 -XCa: 9.9531e-02 +XCa: 9.9529e-02 XSr: 9.0047e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7633,7 +7635,7 @@ SrCO3 added: 4 Log Sigma pi: -9.2271e+00 XAragonite: 2.5024e-03 XStrontianite: 9.9750e-01 -XCa: 9.7361e-02 +XCa: 9.7359e-02 XSr: 9.0264e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7646,7 +7648,7 @@ SrCO3 added: 4.1000e+00 Log Sigma pi: -9.2281e+00 XAragonite: 2.4441e-03 XStrontianite: 9.9756e-01 -XCa: 9.5284e-02 +XCa: 9.5282e-02 XSr: 9.0472e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7657,9 +7659,9 @@ Simulation number: 6 Reaction step number: 42 SrCO3 added: 4.2000e+00 Log Sigma pi: -9.2290e+00 -XAragonite: 2.3885e-03 +XAragonite: 2.3884e-03 XStrontianite: 9.9761e-01 -XCa: 9.3294e-02 +XCa: 9.3292e-02 XSr: 9.0671e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7672,8 +7674,8 @@ SrCO3 added: 4.3000e+00 Log Sigma pi: -9.2299e+00 XAragonite: 2.3353e-03 XStrontianite: 9.9766e-01 -XCa: 9.1385e-02 -XSr: 9.0861e-01 +XCa: 9.1384e-02 +XSr: 9.0862e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7683,9 +7685,9 @@ Simulation number: 6 Reaction step number: 44 SrCO3 added: 4.4000e+00 Log Sigma pi: -9.2308e+00 -XAragonite: 2.2845e-03 +XAragonite: 2.2844e-03 XStrontianite: 9.9772e-01 -XCa: 8.9553e-02 +XCa: 8.9552e-02 XSr: 9.1045e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7698,7 +7700,7 @@ SrCO3 added: 4.5000e+00 Log Sigma pi: -9.2316e+00 XAragonite: 2.2358e-03 XStrontianite: 9.9776e-01 -XCa: 8.7794e-02 +XCa: 8.7792e-02 XSr: 9.1221e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7711,7 +7713,7 @@ SrCO3 added: 4.6000e+00 Log Sigma pi: -9.2324e+00 XAragonite: 2.1891e-03 XStrontianite: 9.9781e-01 -XCa: 8.6102e-02 +XCa: 8.6101e-02 XSr: 9.1390e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7724,7 +7726,7 @@ SrCO3 added: 4.7000e+00 Log Sigma pi: -9.2332e+00 XAragonite: 2.1444e-03 XStrontianite: 9.9786e-01 -XCa: 8.4474e-02 +XCa: 8.4473e-02 XSr: 9.1553e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7735,9 +7737,9 @@ Simulation number: 6 Reaction step number: 48 SrCO3 added: 4.8000e+00 Log Sigma pi: -9.2339e+00 -XAragonite: 2.1015e-03 +XAragonite: 2.1014e-03 XStrontianite: 9.9790e-01 -XCa: 8.2907e-02 +XCa: 8.2906e-02 XSr: 9.1709e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7750,7 +7752,7 @@ SrCO3 added: 4.9000e+00 Log Sigma pi: -9.2346e+00 XAragonite: 2.0602e-03 XStrontianite: 9.9794e-01 -XCa: 8.1397e-02 +XCa: 8.1396e-02 XSr: 9.1860e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7761,9 +7763,9 @@ Simulation number: 6 Reaction step number: 50 SrCO3 added: 5 Log Sigma pi: -9.2353e+00 -XAragonite: 2.0206e-03 +XAragonite: 2.0205e-03 XStrontianite: 9.9798e-01 -XCa: 7.9941e-02 +XCa: 7.9940e-02 XSr: 9.2006e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7776,7 +7778,7 @@ SrCO3 added: 5.1000e+00 Log Sigma pi: -9.2359e+00 XAragonite: 1.9824e-03 XStrontianite: 9.9802e-01 -XCa: 7.8536e-02 +XCa: 7.8535e-02 XSr: 9.2146e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7787,9 +7789,9 @@ Simulation number: 6 Reaction step number: 52 SrCO3 added: 5.2000e+00 Log Sigma pi: -9.2366e+00 -XAragonite: 1.9457e-03 +XAragonite: 1.9456e-03 XStrontianite: 9.9805e-01 -XCa: 7.7180e-02 +XCa: 7.7179e-02 XSr: 9.2282e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7802,7 +7804,7 @@ SrCO3 added: 5.3000e+00 Log Sigma pi: -9.2372e+00 XAragonite: 1.9102e-03 XStrontianite: 9.9809e-01 -XCa: 7.5870e-02 +XCa: 7.5869e-02 XSr: 9.2413e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7815,7 +7817,7 @@ SrCO3 added: 5.4000e+00 Log Sigma pi: -9.2378e+00 XAragonite: 1.8761e-03 XStrontianite: 9.9812e-01 -XCa: 7.4604e-02 +XCa: 7.4603e-02 XSr: 9.2540e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7828,7 +7830,7 @@ SrCO3 added: 5.5000e+00 Log Sigma pi: -9.2383e+00 XAragonite: 1.8432e-03 XStrontianite: 9.9816e-01 -XCa: 7.3380e-02 +XCa: 7.3379e-02 XSr: 9.2662e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7841,7 +7843,7 @@ SrCO3 added: 5.6000e+00 Log Sigma pi: -9.2389e+00 XAragonite: 1.8114e-03 XStrontianite: 9.9819e-01 -XCa: 7.2195e-02 +XCa: 7.2194e-02 XSr: 9.2781e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7852,9 +7854,9 @@ Simulation number: 6 Reaction step number: 57 SrCO3 added: 5.7000e+00 Log Sigma pi: -9.2394e+00 -XAragonite: 1.7807e-03 +XAragonite: 1.7806e-03 XStrontianite: 9.9822e-01 -XCa: 7.1047e-02 +XCa: 7.1046e-02 XSr: 9.2895e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7865,9 +7867,9 @@ Simulation number: 6 Reaction step number: 58 SrCO3 added: 5.8000e+00 Log Sigma pi: -9.2399e+00 -XAragonite: 1.7510e-03 +XAragonite: 1.7509e-03 XStrontianite: 9.9825e-01 -XCa: 6.9936e-02 +XCa: 6.9935e-02 XSr: 9.3006e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7880,7 +7882,7 @@ SrCO3 added: 5.9000e+00 Log Sigma pi: -9.2404e+00 XAragonite: 1.7222e-03 XStrontianite: 9.9828e-01 -XCa: 6.8859e-02 +XCa: 6.8858e-02 XSr: 9.3114e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7891,9 +7893,9 @@ Simulation number: 6 Reaction step number: 60 SrCO3 added: 6 Log Sigma pi: -9.2409e+00 -XAragonite: 1.6945e-03 +XAragonite: 1.6944e-03 XStrontianite: 9.9831e-01 -XCa: 6.7815e-02 +XCa: 6.7814e-02 XSr: 9.3219e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7919,7 +7921,7 @@ SrCO3 added: 6.2000e+00 Log Sigma pi: -9.2418e+00 XAragonite: 1.6415e-03 XStrontianite: 9.9836e-01 -XCa: 6.5818e-02 +XCa: 6.5817e-02 XSr: 9.3418e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7932,7 +7934,7 @@ SrCO3 added: 6.3000e+00 Log Sigma pi: -9.2422e+00 XAragonite: 1.6162e-03 XStrontianite: 9.9838e-01 -XCa: 6.4864e-02 +XCa: 6.4863e-02 XSr: 9.3514e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7945,7 +7947,7 @@ SrCO3 added: 6.4000e+00 Log Sigma pi: -9.2427e+00 XAragonite: 1.5917e-03 XStrontianite: 9.9841e-01 -XCa: 6.3936e-02 +XCa: 6.3935e-02 XSr: 9.3606e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7958,7 +7960,7 @@ SrCO3 added: 6.5000e+00 Log Sigma pi: -9.2431e+00 XAragonite: 1.5680e-03 XStrontianite: 9.9843e-01 -XCa: 6.3035e-02 +XCa: 6.3034e-02 XSr: 9.3697e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7971,7 +7973,7 @@ SrCO3 added: 6.6000e+00 Log Sigma pi: -9.2435e+00 XAragonite: 1.5449e-03 XStrontianite: 9.9846e-01 -XCa: 6.2159e-02 +XCa: 6.2158e-02 XSr: 9.3784e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7984,7 +7986,7 @@ SrCO3 added: 6.7000e+00 Log Sigma pi: -9.2439e+00 XAragonite: 1.5225e-03 XStrontianite: 9.9848e-01 -XCa: 6.1307e-02 +XCa: 6.1306e-02 XSr: 9.3869e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7995,9 +7997,9 @@ Simulation number: 6 Reaction step number: 68 SrCO3 added: 6.8000e+00 Log Sigma pi: -9.2442e+00 -XAragonite: 1.5008e-03 +XAragonite: 1.5007e-03 XStrontianite: 9.9850e-01 -XCa: 6.0478e-02 +XCa: 6.0477e-02 XSr: 9.3952e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8010,7 +8012,7 @@ SrCO3 added: 6.9000e+00 Log Sigma pi: -9.2446e+00 XAragonite: 1.4796e-03 XStrontianite: 9.9852e-01 -XCa: 5.9671e-02 +XCa: 5.9670e-02 XSr: 9.4033e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8024,7 +8026,7 @@ Log Sigma pi: -9.2450e+00 XAragonite: 1.4591e-03 XStrontianite: 9.9854e-01 XCa: 5.8885e-02 -XSr: 9.4111e-01 +XSr: 9.4112e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8036,7 +8038,7 @@ SrCO3 added: 7.1000e+00 Log Sigma pi: -9.2453e+00 XAragonite: 1.4391e-03 XStrontianite: 9.9856e-01 -XCa: 5.8120e-02 +XCa: 5.8119e-02 XSr: 9.4188e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8049,7 +8051,7 @@ SrCO3 added: 7.2000e+00 Log Sigma pi: -9.2457e+00 XAragonite: 1.4196e-03 XStrontianite: 9.9858e-01 -XCa: 5.7375e-02 +XCa: 5.7374e-02 XSr: 9.4263e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8062,7 +8064,7 @@ SrCO3 added: 7.3000e+00 Log Sigma pi: -9.2460e+00 XAragonite: 1.4007e-03 XStrontianite: 9.9860e-01 -XCa: 5.6648e-02 +XCa: 5.6647e-02 XSr: 9.4335e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8088,7 +8090,7 @@ SrCO3 added: 7.5000e+00 Log Sigma pi: -9.2466e+00 XAragonite: 1.3643e-03 XStrontianite: 9.9864e-01 -XCa: 5.5249e-02 +XCa: 5.5248e-02 XSr: 9.4475e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8114,7 +8116,7 @@ SrCO3 added: 7.7000e+00 Log Sigma pi: -9.2472e+00 XAragonite: 1.3298e-03 XStrontianite: 9.9867e-01 -XCa: 5.3917e-02 +XCa: 5.3916e-02 XSr: 9.4608e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8125,9 +8127,9 @@ Simulation number: 6 Reaction step number: 78 SrCO3 added: 7.8000e+00 Log Sigma pi: -9.2475e+00 -XAragonite: 1.3132e-03 +XAragonite: 1.3131e-03 XStrontianite: 9.9869e-01 -XCa: 5.3275e-02 +XCa: 5.3274e-02 XSr: 9.4673e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8140,7 +8142,7 @@ SrCO3 added: 7.9000e+00 Log Sigma pi: -9.2478e+00 XAragonite: 1.2969e-03 XStrontianite: 9.9870e-01 -XCa: 5.2648e-02 +XCa: 5.2647e-02 XSr: 9.4735e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8154,7 +8156,7 @@ Log Sigma pi: -9.2481e+00 XAragonite: 1.2811e-03 XStrontianite: 9.9872e-01 XCa: 5.2035e-02 -XSr: 9.4796e-01 +XSr: 9.4797e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8166,7 +8168,7 @@ SrCO3 added: 8.1000e+00 Log Sigma pi: -9.2484e+00 XAragonite: 1.2657e-03 XStrontianite: 9.9873e-01 -XCa: 5.1437e-02 +XCa: 5.1436e-02 XSr: 9.4856e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8192,7 +8194,7 @@ SrCO3 added: 8.3000e+00 Log Sigma pi: -9.2489e+00 XAragonite: 1.2359e-03 XStrontianite: 9.9876e-01 -XCa: 5.0281e-02 +XCa: 5.0280e-02 XSr: 9.4972e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8203,9 +8205,9 @@ Simulation number: 6 Reaction step number: 84 SrCO3 added: 8.4000e+00 Log Sigma pi: -9.2491e+00 -XAragonite: 1.2216e-03 +XAragonite: 1.2215e-03 XStrontianite: 9.9878e-01 -XCa: 4.9722e-02 +XCa: 4.9721e-02 XSr: 9.5028e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8219,7 +8221,7 @@ Log Sigma pi: -9.2494e+00 XAragonite: 1.2075e-03 XStrontianite: 9.9879e-01 XCa: 4.9175e-02 -XSr: 9.5082e-01 +XSr: 9.5083e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8231,7 +8233,7 @@ SrCO3 added: 8.6000e+00 Log Sigma pi: -9.2496e+00 XAragonite: 1.1938e-03 XStrontianite: 9.9881e-01 -XCa: 4.8641e-02 +XCa: 4.8640e-02 XSr: 9.5136e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8283,7 +8285,7 @@ SrCO3 added: 9 Log Sigma pi: -9.2505e+00 XAragonite: 1.1419e-03 XStrontianite: 9.9886e-01 -XCa: 4.6614e-02 +XCa: 4.6613e-02 XSr: 9.5339e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8296,7 +8298,7 @@ SrCO3 added: 9.1000e+00 Log Sigma pi: -9.2507e+00 XAragonite: 1.1296e-03 XStrontianite: 9.9887e-01 -XCa: 4.6133e-02 +XCa: 4.6132e-02 XSr: 9.5387e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8320,9 +8322,9 @@ Simulation number: 6 Reaction step number: 93 SrCO3 added: 9.3000e+00 Log Sigma pi: -9.2512e+00 -XAragonite: 1.1059e-03 +XAragonite: 1.1058e-03 XStrontianite: 9.9889e-01 -XCa: 4.5201e-02 +XCa: 4.5200e-02 XSr: 9.5480e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8335,7 +8337,7 @@ SrCO3 added: 9.4000e+00 Log Sigma pi: -9.2514e+00 XAragonite: 1.0943e-03 XStrontianite: 9.9891e-01 -XCa: 4.4749e-02 +XCa: 4.4748e-02 XSr: 9.5525e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8346,9 +8348,9 @@ Simulation number: 6 Reaction step number: 95 SrCO3 added: 9.5000e+00 Log Sigma pi: -9.2516e+00 -XAragonite: 1.0831e-03 +XAragonite: 1.0830e-03 XStrontianite: 9.9892e-01 -XCa: 4.4306e-02 +XCa: 4.4305e-02 XSr: 9.5569e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8375,7 +8377,7 @@ Log Sigma pi: -9.2519e+00 XAragonite: 1.0612e-03 XStrontianite: 9.9894e-01 XCa: 4.3445e-02 -XSr: 9.5655e-01 +XSr: 9.5656e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8400,7 +8402,7 @@ SrCO3 added: 9.9000e+00 Log Sigma pi: -9.2523e+00 XAragonite: 1.0402e-03 XStrontianite: 9.9896e-01 -XCa: 4.2618e-02 +XCa: 4.2617e-02 XSr: 9.5738e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8418,7 +8420,3 @@ XSr: 9.5778e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 -------------------------------- -End of Run after 0.217 Seconds. -------------------------------- - diff --git a/ex10.sel b/ex10.sel index dfc85ca0..4d715b9c 100644 --- a/ex10.sel +++ b/ex10.sel @@ -1,621 +1,621 @@ reaction lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 mol_Arag mol_Stront - 1.0000e-05 -8.3356e+00 9.9996e-01 4.2174e-05 9.9905e-01 9.5080e-04 1.0000e-10 1.0000e-10 6.5436e-06 2.7598e-10 - 2.0000e-05 -8.3352e+00 9.9992e-01 8.4457e-05 9.9810e-01 1.9009e-03 1.0000e-10 1.0000e-10 1.3085e-05 1.1052e-09 - 3.0000e-05 -8.3348e+00 9.9987e-01 1.2685e-04 9.9715e-01 2.8504e-03 1.0000e-10 1.0000e-10 1.9624e-05 2.4897e-09 - 4.0000e-05 -8.3345e+00 9.9983e-01 1.6935e-04 9.9620e-01 3.7992e-03 1.0000e-10 1.0000e-10 2.6162e-05 4.4313e-09 - 5.0000e-05 -8.3341e+00 9.9979e-01 2.1197e-04 9.9525e-01 4.7472e-03 1.0000e-10 1.0000e-10 3.2697e-05 6.9322e-09 - 6.0000e-05 -8.3337e+00 9.9975e-01 2.5470e-04 9.9431e-01 5.6947e-03 1.0000e-10 1.0000e-10 3.9230e-05 9.9942e-09 - 7.0000e-05 -8.3333e+00 9.9970e-01 2.9754e-04 9.9336e-01 6.6414e-03 1.0000e-10 1.0000e-10 4.5761e-05 1.3619e-08 - 8.0000e-05 -8.3329e+00 9.9966e-01 3.4049e-04 9.9241e-01 7.5875e-03 1.0000e-10 1.0000e-10 5.2289e-05 1.7810e-08 - 9.0000e-05 -8.3325e+00 9.9962e-01 3.8355e-04 9.9147e-01 8.5329e-03 1.0000e-10 1.0000e-10 5.8816e-05 2.2568e-08 - 1.0000e-04 -8.3321e+00 9.9957e-01 4.2673e-04 9.9052e-01 9.4776e-03 1.0000e-10 1.0000e-10 6.5340e-05 2.7895e-08 - 1.1000e-04 -8.3317e+00 9.9953e-01 4.7002e-04 9.8958e-01 1.0422e-02 1.0000e-10 1.0000e-10 7.1863e-05 3.3793e-08 - 1.2000e-04 -8.3314e+00 9.9949e-01 5.1343e-04 9.8864e-01 1.1365e-02 1.0000e-10 1.0000e-10 7.8383e-05 4.0265e-08 - 1.3000e-04 -8.3310e+00 9.9944e-01 5.5695e-04 9.8769e-01 1.2308e-02 1.0000e-10 1.0000e-10 8.4901e-05 4.7312e-08 - 1.4000e-04 -8.3306e+00 9.9940e-01 6.0059e-04 9.8675e-01 1.3250e-02 1.0000e-10 1.0000e-10 9.1417e-05 5.4937e-08 - 1.5000e-04 -8.3302e+00 9.9936e-01 6.4434e-04 9.8581e-01 1.4191e-02 1.0000e-10 1.0000e-10 9.7931e-05 6.3142e-08 - 1.6000e-04 -8.3298e+00 9.9931e-01 6.8821e-04 9.8487e-01 1.5132e-02 1.0000e-10 1.0000e-10 1.0444e-04 7.1928e-08 - 1.7000e-04 -8.3294e+00 9.9927e-01 7.3220e-04 9.8393e-01 1.6072e-02 1.0000e-10 1.0000e-10 1.1095e-04 8.1298e-08 - 1.8000e-04 -8.3290e+00 9.9922e-01 7.7630e-04 9.8299e-01 1.7011e-02 1.0000e-10 1.0000e-10 1.1746e-04 9.1255e-08 - 1.9000e-04 -8.3286e+00 9.9918e-01 8.2052e-04 9.8205e-01 1.7949e-02 1.0000e-10 1.0000e-10 1.2397e-04 1.0180e-07 - 2.0000e-04 -8.3283e+00 9.9914e-01 8.6486e-04 9.8111e-01 1.8887e-02 1.0000e-10 1.0000e-10 1.3047e-04 1.1293e-07 - 2.1000e-04 -8.3279e+00 9.9909e-01 9.0932e-04 9.8018e-01 1.9825e-02 1.0000e-10 1.0000e-10 1.3697e-04 1.2466e-07 - 2.2000e-04 -8.3275e+00 9.9905e-01 9.5390e-04 9.7924e-01 2.0761e-02 1.0000e-10 1.0000e-10 1.4347e-04 1.3699e-07 - 2.3000e-04 -8.3271e+00 9.9900e-01 9.9860e-04 9.7830e-01 2.1697e-02 1.0000e-10 1.0000e-10 1.4997e-04 1.4990e-07 - 2.4000e-04 -8.3267e+00 9.9896e-01 1.0434e-03 9.7737e-01 2.2632e-02 1.0000e-10 1.0000e-10 1.5646e-04 1.6342e-07 - 2.5000e-04 -8.3263e+00 9.9891e-01 1.0884e-03 9.7643e-01 2.3567e-02 1.0000e-10 1.0000e-10 1.6295e-04 1.7754e-07 - 2.6000e-04 -8.3259e+00 9.9887e-01 1.1334e-03 9.7550e-01 2.4501e-02 1.0000e-10 1.0000e-10 1.6944e-04 1.9227e-07 - 2.7000e-04 -8.3255e+00 9.9882e-01 1.1786e-03 9.7457e-01 2.5434e-02 1.0000e-10 1.0000e-10 1.7593e-04 2.0760e-07 - 2.8000e-04 -8.3252e+00 9.9878e-01 1.2239e-03 9.7363e-01 2.6367e-02 1.0000e-10 1.0000e-10 1.8242e-04 2.2354e-07 - 2.9000e-04 -8.3248e+00 9.9873e-01 1.2693e-03 9.7270e-01 2.7298e-02 1.0000e-10 1.0000e-10 1.8890e-04 2.4008e-07 - 3.0000e-04 -8.3244e+00 9.9869e-01 1.3149e-03 9.7177e-01 2.8230e-02 1.0000e-10 1.0000e-10 1.9538e-04 2.5725e-07 - 3.1000e-04 -8.3240e+00 9.9864e-01 1.3606e-03 9.7084e-01 2.9160e-02 1.0000e-10 1.0000e-10 2.0186e-04 2.7502e-07 - 3.2000e-04 -8.3236e+00 9.9859e-01 1.4064e-03 9.6991e-01 3.0090e-02 1.0000e-10 1.0000e-10 2.0834e-04 2.9342e-07 - 3.3000e-04 -8.3232e+00 9.9855e-01 1.4523e-03 9.6898e-01 3.1019e-02 1.0000e-10 1.0000e-10 2.1481e-04 3.1243e-07 - 3.4000e-04 -8.3228e+00 9.9850e-01 1.4984e-03 9.6805e-01 3.1948e-02 1.0000e-10 1.0000e-10 2.2129e-04 3.3207e-07 - 3.5000e-04 -8.3224e+00 9.9846e-01 1.5445e-03 9.6712e-01 3.2875e-02 1.0000e-10 1.0000e-10 2.2776e-04 3.5233e-07 - 3.6000e-04 -8.3220e+00 9.9841e-01 1.5908e-03 9.6620e-01 3.3803e-02 1.0000e-10 1.0000e-10 2.3423e-04 3.7321e-07 - 3.7000e-04 -8.3217e+00 9.9836e-01 1.6373e-03 9.6527e-01 3.4729e-02 1.0000e-10 1.0000e-10 2.4069e-04 3.9473e-07 - 3.8000e-04 -8.3213e+00 9.9832e-01 1.6838e-03 9.6435e-01 3.5655e-02 1.0000e-10 1.0000e-10 2.4716e-04 4.1688e-07 - 3.9000e-04 -8.3209e+00 9.9827e-01 1.7305e-03 9.6342e-01 3.6580e-02 1.0000e-10 1.0000e-10 2.5362e-04 4.3966e-07 - 4.0000e-04 -8.3205e+00 9.9822e-01 1.7774e-03 9.6250e-01 3.7504e-02 1.0000e-10 1.0000e-10 2.6008e-04 4.6308e-07 - 4.1000e-04 -8.3201e+00 9.9818e-01 1.8243e-03 9.6157e-01 3.8428e-02 1.0000e-10 1.0000e-10 2.6654e-04 4.8714e-07 - 4.2000e-04 -8.3197e+00 9.9813e-01 1.8714e-03 9.6065e-01 3.9351e-02 1.0000e-10 1.0000e-10 2.7300e-04 5.1184e-07 - 4.3000e-04 -8.3193e+00 9.9808e-01 1.9186e-03 9.5973e-01 4.0273e-02 1.0000e-10 1.0000e-10 2.7945e-04 5.3718e-07 - 4.4000e-04 -8.3189e+00 9.9803e-01 1.9660e-03 9.5880e-01 4.1195e-02 1.0000e-10 1.0000e-10 2.8590e-04 5.6317e-07 - 4.5000e-04 -8.3185e+00 9.9799e-01 2.0134e-03 9.5788e-01 4.2116e-02 1.0000e-10 1.0000e-10 2.9235e-04 5.8981e-07 - 4.6000e-04 -8.3182e+00 9.9794e-01 2.0610e-03 9.5696e-01 4.3037e-02 1.0000e-10 1.0000e-10 2.9880e-04 6.1711e-07 - 4.7000e-04 -8.3178e+00 9.9789e-01 2.1088e-03 9.5604e-01 4.3956e-02 1.0000e-10 1.0000e-10 3.0524e-04 6.4505e-07 - 4.8000e-04 -8.3174e+00 9.9784e-01 2.1567e-03 9.5512e-01 4.4875e-02 1.0000e-10 1.0000e-10 3.1169e-04 6.7365e-07 - 4.9000e-04 -8.3170e+00 9.9780e-01 2.2047e-03 9.5421e-01 4.5794e-02 1.0000e-10 1.0000e-10 3.1813e-04 7.0292e-07 - 5.0000e-04 -8.3166e+00 9.9775e-01 2.2528e-03 9.5329e-01 4.6711e-02 1.0000e-10 1.0000e-10 3.2456e-04 7.3284e-07 - 5.1000e-04 -8.3162e+00 9.9770e-01 2.3011e-03 9.5237e-01 4.7628e-02 1.0000e-10 1.0000e-10 3.3100e-04 7.6343e-07 - 5.2000e-04 -8.3158e+00 9.9765e-01 2.3495e-03 9.5146e-01 4.8545e-02 1.0000e-10 1.0000e-10 3.3743e-04 7.9468e-07 - 5.3000e-04 -8.3154e+00 9.9760e-01 2.3981e-03 9.5054e-01 4.9460e-02 1.0000e-10 1.0000e-10 3.4387e-04 8.2661e-07 - 5.4000e-04 -8.3150e+00 9.9755e-01 2.4468e-03 9.4962e-01 5.0375e-02 1.0000e-10 1.0000e-10 3.5030e-04 8.5920e-07 - 5.5000e-04 -8.3146e+00 9.9750e-01 2.4956e-03 9.4871e-01 5.1289e-02 1.0000e-10 1.0000e-10 3.5672e-04 8.9248e-07 - 5.6000e-04 -8.3143e+00 9.9746e-01 2.5446e-03 9.4780e-01 5.2203e-02 1.0000e-10 1.0000e-10 3.6315e-04 9.2643e-07 - 5.7000e-04 -8.3139e+00 9.9741e-01 2.5937e-03 9.4688e-01 5.3116e-02 1.0000e-10 1.0000e-10 3.6957e-04 9.6106e-07 - 5.8000e-04 -8.3135e+00 9.9736e-01 2.6430e-03 9.4597e-01 5.4028e-02 1.0000e-10 1.0000e-10 3.7599e-04 9.9638e-07 - 5.9000e-04 -8.3131e+00 9.9731e-01 2.6924e-03 9.4506e-01 5.4940e-02 1.0000e-10 1.0000e-10 3.8241e-04 1.0324e-06 - 6.0000e-04 -8.3127e+00 9.9726e-01 2.7419e-03 9.4415e-01 5.5851e-02 1.0000e-10 1.0000e-10 3.8883e-04 1.0691e-06 - 6.1000e-04 -8.3123e+00 9.9721e-01 2.7916e-03 9.4324e-01 5.6761e-02 1.0000e-10 1.0000e-10 3.9524e-04 1.1064e-06 - 6.2000e-04 -8.3119e+00 9.9716e-01 2.8414e-03 9.4233e-01 5.7671e-02 1.0000e-10 1.0000e-10 4.0166e-04 1.1445e-06 - 6.3000e-04 -8.3115e+00 9.9711e-01 2.8914e-03 9.4142e-01 5.8580e-02 1.0000e-10 1.0000e-10 4.0807e-04 1.1833e-06 - 6.4000e-04 -8.3111e+00 9.9706e-01 2.9415e-03 9.4051e-01 5.9488e-02 1.0000e-10 1.0000e-10 4.1447e-04 1.2228e-06 - 6.5000e-04 -8.3107e+00 9.9701e-01 2.9918e-03 9.3960e-01 6.0395e-02 1.0000e-10 1.0000e-10 4.2088e-04 1.2629e-06 - 6.6000e-04 -8.3104e+00 9.9696e-01 3.0422e-03 9.3870e-01 6.1302e-02 1.0000e-10 1.0000e-10 4.2728e-04 1.3038e-06 - 6.7000e-04 -8.3100e+00 9.9691e-01 3.0927e-03 9.3779e-01 6.2208e-02 1.0000e-10 1.0000e-10 4.3369e-04 1.3454e-06 - 6.8000e-04 -8.3096e+00 9.9686e-01 3.1434e-03 9.3689e-01 6.3114e-02 1.0000e-10 1.0000e-10 4.4008e-04 1.3877e-06 - 6.9000e-04 -8.3092e+00 9.9681e-01 3.1943e-03 9.3598e-01 6.4019e-02 1.0000e-10 1.0000e-10 4.4648e-04 1.4307e-06 - 7.0000e-04 -8.3088e+00 9.9675e-01 3.2453e-03 9.3508e-01 6.4923e-02 1.0000e-10 1.0000e-10 4.5288e-04 1.4745e-06 - 7.1000e-04 -8.3084e+00 9.9670e-01 3.2964e-03 9.3417e-01 6.5826e-02 1.0000e-10 1.0000e-10 4.5927e-04 1.5189e-06 - 7.2000e-04 -8.3080e+00 9.9665e-01 3.3477e-03 9.3327e-01 6.6729e-02 1.0000e-10 1.0000e-10 4.6566e-04 1.5641e-06 - 7.3000e-04 -8.3076e+00 9.9660e-01 3.3991e-03 9.3237e-01 6.7631e-02 1.0000e-10 1.0000e-10 4.7205e-04 1.6100e-06 - 7.4000e-04 -8.3072e+00 9.9655e-01 3.4507e-03 9.3147e-01 6.8533e-02 1.0000e-10 1.0000e-10 4.7843e-04 1.6567e-06 - 7.5000e-04 -8.3068e+00 9.9650e-01 3.5025e-03 9.3057e-01 6.9434e-02 1.0000e-10 1.0000e-10 4.8482e-04 1.7040e-06 - 7.6000e-04 -8.3064e+00 9.9645e-01 3.5544e-03 9.2967e-01 7.0334e-02 1.0000e-10 1.0000e-10 4.9120e-04 1.7521e-06 - 7.7000e-04 -8.3061e+00 9.9639e-01 3.6065e-03 9.2877e-01 7.1233e-02 1.0000e-10 1.0000e-10 4.9758e-04 1.8010e-06 - 7.8000e-04 -8.3057e+00 9.9634e-01 3.6587e-03 9.2787e-01 7.2132e-02 1.0000e-10 1.0000e-10 5.0395e-04 1.8506e-06 - 7.9000e-04 -8.3053e+00 9.9629e-01 3.7110e-03 9.2697e-01 7.3030e-02 1.0000e-10 1.0000e-10 5.1033e-04 1.9009e-06 - 8.0000e-04 -8.3049e+00 9.9624e-01 3.7636e-03 9.2607e-01 7.3928e-02 1.0000e-10 1.0000e-10 5.1670e-04 1.9520e-06 - 8.1000e-04 -8.3045e+00 9.9618e-01 3.8163e-03 9.2518e-01 7.4824e-02 1.0000e-10 1.0000e-10 5.2307e-04 2.0038e-06 - 8.2000e-04 -8.3041e+00 9.9613e-01 3.8691e-03 9.2428e-01 7.5720e-02 1.0000e-10 1.0000e-10 5.2944e-04 2.0564e-06 - 8.3000e-04 -8.3037e+00 9.9608e-01 3.9221e-03 9.2338e-01 7.6616e-02 1.0000e-10 1.0000e-10 5.3581e-04 2.1098e-06 - 8.4000e-04 -8.3033e+00 9.9602e-01 3.9753e-03 9.2249e-01 7.7511e-02 1.0000e-10 1.0000e-10 5.4217e-04 2.1639e-06 - 8.5000e-04 -8.3029e+00 9.9597e-01 4.0286e-03 9.2160e-01 7.8405e-02 1.0000e-10 1.0000e-10 5.4853e-04 2.2187e-06 - 8.6000e-04 -8.3025e+00 9.9592e-01 4.0821e-03 9.2070e-01 7.9298e-02 1.0000e-10 1.0000e-10 5.5489e-04 2.2744e-06 - 8.7000e-04 -8.3021e+00 9.9586e-01 4.1357e-03 9.1981e-01 8.0191e-02 1.0000e-10 1.0000e-10 5.6125e-04 2.3308e-06 - 8.8000e-04 -8.3017e+00 9.9581e-01 4.1895e-03 9.1892e-01 8.1083e-02 1.0000e-10 1.0000e-10 5.6760e-04 2.3880e-06 - 8.9000e-04 -8.3014e+00 9.9576e-01 4.2435e-03 9.1803e-01 8.1974e-02 1.0000e-10 1.0000e-10 5.7396e-04 2.4459e-06 - 9.0000e-04 -8.3010e+00 9.9570e-01 4.2976e-03 9.1714e-01 8.2865e-02 1.0000e-10 1.0000e-10 5.8031e-04 2.5047e-06 - 9.1000e-04 -8.3006e+00 9.9565e-01 4.3519e-03 9.1625e-01 8.3755e-02 1.0000e-10 1.0000e-10 5.8666e-04 2.5642e-06 - 9.2000e-04 -8.3002e+00 9.9559e-01 4.4064e-03 9.1536e-01 8.4644e-02 1.0000e-10 1.0000e-10 5.9300e-04 2.6245e-06 - 9.3000e-04 -8.2998e+00 9.9554e-01 4.4610e-03 9.1447e-01 8.5533e-02 1.0000e-10 1.0000e-10 5.9934e-04 2.6857e-06 - 9.4000e-04 -8.2994e+00 9.9548e-01 4.5158e-03 9.1358e-01 8.6421e-02 1.0000e-10 1.0000e-10 6.0569e-04 2.7476e-06 - 9.5000e-04 -8.2990e+00 9.9543e-01 4.5708e-03 9.1269e-01 8.7308e-02 1.0000e-10 1.0000e-10 6.1203e-04 2.8103e-06 - 9.6000e-04 -8.2986e+00 9.9537e-01 4.6259e-03 9.1181e-01 8.8195e-02 1.0000e-10 1.0000e-10 6.1836e-04 2.8738e-06 - 9.7000e-04 -8.2982e+00 9.9532e-01 4.6812e-03 9.1092e-01 8.9081e-02 1.0000e-10 1.0000e-10 6.2470e-04 2.9381e-06 - 9.8000e-04 -8.2978e+00 9.9526e-01 4.7367e-03 9.1003e-01 8.9966e-02 1.0000e-10 1.0000e-10 6.3103e-04 3.0032e-06 - 9.9000e-04 -8.2974e+00 9.9521e-01 4.7924e-03 9.0915e-01 9.0851e-02 1.0000e-10 1.0000e-10 6.3736e-04 3.0692e-06 - 1.0000e-03 -8.2974e+00 9.8286e-01 1.7141e-02 9.0898e-01 9.1023e-02 6.4033e-04 9.3967e-06 6.3859e-04 1.1137e-05 - 1.0100e-03 -8.2974e+00 9.6796e-01 3.2039e-02 9.0898e-01 9.1023e-02 6.3867e-04 2.1063e-05 6.3859e-04 2.1137e-05 - 1.0200e-03 -8.2974e+00 9.5351e-01 4.6492e-02 9.0898e-01 9.1023e-02 6.3700e-04 3.2729e-05 6.3859e-04 3.1137e-05 - 1.0300e-03 -8.2974e+00 9.3948e-01 6.0519e-02 9.0898e-01 9.1023e-02 6.3533e-04 4.4395e-05 6.3859e-04 4.1137e-05 - 1.0400e-03 -8.2974e+00 9.2586e-01 7.4140e-02 9.0898e-01 9.1023e-02 6.3367e-04 5.6062e-05 6.3859e-04 5.1137e-05 - 1.0500e-03 -8.2974e+00 9.1263e-01 8.7372e-02 9.0898e-01 9.1023e-02 6.3200e-04 6.7728e-05 6.3859e-04 6.1137e-05 - 1.0600e-03 -8.2974e+00 8.9977e-01 1.0023e-01 9.0898e-01 9.1023e-02 6.3033e-04 7.9394e-05 6.3859e-04 7.1137e-05 - 1.0700e-03 -8.2974e+00 8.8727e-01 1.1273e-01 9.0898e-01 9.1023e-02 6.2867e-04 9.1060e-05 6.3859e-04 8.1137e-05 - 1.0800e-03 -8.2974e+00 8.7511e-01 1.2489e-01 9.0898e-01 9.1023e-02 6.2700e-04 1.0273e-04 6.3859e-04 9.1137e-05 - 1.0900e-03 -8.2974e+00 8.6328e-01 1.3672e-01 9.0898e-01 9.1023e-02 6.2534e-04 1.1439e-04 6.3859e-04 1.0114e-04 - 1.1000e-03 -8.2974e+00 8.5176e-01 1.4824e-01 9.0898e-01 9.1023e-02 6.2367e-04 1.2606e-04 6.3859e-04 1.1114e-04 - 1.1100e-03 -8.2974e+00 8.4055e-01 1.5945e-01 9.0898e-01 9.1023e-02 6.2200e-04 1.3772e-04 6.3859e-04 1.2114e-04 - 1.1200e-03 -8.2974e+00 8.2963e-01 1.7037e-01 9.0898e-01 9.1023e-02 6.2034e-04 1.4939e-04 6.3859e-04 1.3114e-04 - 1.1300e-03 -8.2974e+00 8.1899e-01 1.8101e-01 9.0898e-01 9.1023e-02 6.1867e-04 1.6106e-04 6.3859e-04 1.4114e-04 - 1.1400e-03 -8.2974e+00 8.0862e-01 1.9138e-01 9.0898e-01 9.1023e-02 6.1700e-04 1.7272e-04 6.3859e-04 1.5114e-04 - 1.1500e-03 -8.2974e+00 7.9851e-01 2.0149e-01 9.0898e-01 9.1023e-02 6.1534e-04 1.8439e-04 6.3859e-04 1.6114e-04 - 1.1600e-03 -8.2974e+00 7.8865e-01 2.1135e-01 9.0898e-01 9.1023e-02 6.1367e-04 1.9606e-04 6.3859e-04 1.7114e-04 - 1.1700e-03 -8.2974e+00 7.7903e-01 2.2097e-01 9.0898e-01 9.1023e-02 6.1201e-04 2.0772e-04 6.3859e-04 1.8114e-04 - 1.1800e-03 -8.2974e+00 7.6964e-01 2.3036e-01 9.0898e-01 9.1023e-02 6.1034e-04 2.1939e-04 6.3859e-04 1.9114e-04 - 1.1900e-03 -8.2974e+00 7.6047e-01 2.3953e-01 9.0898e-01 9.1023e-02 6.0867e-04 2.3105e-04 6.3859e-04 2.0114e-04 - 1.2000e-03 -8.2974e+00 7.5152e-01 2.4848e-01 9.0898e-01 9.1023e-02 6.0701e-04 2.4272e-04 6.3859e-04 2.1114e-04 - 1.2100e-03 -8.2974e+00 7.4278e-01 2.5722e-01 9.0898e-01 9.1023e-02 6.0534e-04 2.5439e-04 6.3859e-04 2.2114e-04 - 1.2200e-03 -8.2974e+00 7.3424e-01 2.6576e-01 9.0898e-01 9.1023e-02 6.0367e-04 2.6605e-04 6.3859e-04 2.3114e-04 - 1.2300e-03 -8.2974e+00 7.2590e-01 2.7410e-01 9.0898e-01 9.1023e-02 6.0201e-04 2.7772e-04 6.3859e-04 2.4114e-04 - 1.2400e-03 -8.2974e+00 7.1774e-01 2.8226e-01 9.0898e-01 9.1023e-02 6.0034e-04 2.8939e-04 6.3859e-04 2.5114e-04 - 1.2500e-03 -8.2974e+00 7.0976e-01 2.9024e-01 9.0898e-01 9.1023e-02 5.9868e-04 3.0105e-04 6.3859e-04 2.6114e-04 - 1.2600e-03 -8.2974e+00 7.0196e-01 2.9804e-01 9.0898e-01 9.1023e-02 5.9701e-04 3.1272e-04 6.3859e-04 2.7114e-04 - 1.2700e-03 -8.2974e+00 6.9433e-01 3.0567e-01 9.0898e-01 9.1023e-02 5.9534e-04 3.2438e-04 6.3859e-04 2.8114e-04 - 1.2800e-03 -8.2974e+00 6.8686e-01 3.1314e-01 9.0898e-01 9.1023e-02 5.9368e-04 3.3605e-04 6.3859e-04 2.9114e-04 - 1.2900e-03 -8.2974e+00 6.7955e-01 3.2045e-01 9.0898e-01 9.1023e-02 5.9201e-04 3.4772e-04 6.3859e-04 3.0114e-04 - 1.3000e-03 -8.2974e+00 6.7239e-01 3.2761e-01 9.0898e-01 9.1023e-02 5.9035e-04 3.5938e-04 6.3859e-04 3.1114e-04 - 1.3100e-03 -8.2974e+00 6.6539e-01 3.3461e-01 9.0898e-01 9.1023e-02 5.8868e-04 3.7105e-04 6.3859e-04 3.2114e-04 - 1.3200e-03 -8.2974e+00 6.5853e-01 3.4147e-01 9.0898e-01 9.1023e-02 5.8701e-04 3.8272e-04 6.3859e-04 3.3114e-04 - 1.3300e-03 -8.2974e+00 6.5180e-01 3.4820e-01 9.0898e-01 9.1023e-02 5.8535e-04 3.9438e-04 6.3859e-04 3.4114e-04 - 1.3400e-03 -8.2974e+00 6.4522e-01 3.5478e-01 9.0898e-01 9.1023e-02 5.8368e-04 4.0605e-04 6.3859e-04 3.5114e-04 - 1.3500e-03 -8.2974e+00 6.3877e-01 3.6123e-01 9.0898e-01 9.1023e-02 5.8201e-04 4.1771e-04 6.3859e-04 3.6114e-04 - 1.3600e-03 -8.2974e+00 6.3244e-01 3.6756e-01 9.0898e-01 9.1023e-02 5.8035e-04 4.2938e-04 6.3859e-04 3.7114e-04 - 1.3700e-03 -8.2974e+00 6.2624e-01 3.7376e-01 9.0898e-01 9.1023e-02 5.7868e-04 4.4105e-04 6.3859e-04 3.8114e-04 - 1.3800e-03 -8.2974e+00 6.2016e-01 3.7984e-01 9.0898e-01 9.1023e-02 5.7702e-04 4.5271e-04 6.3859e-04 3.9114e-04 - 1.3900e-03 -8.2974e+00 6.1419e-01 3.8581e-01 9.0898e-01 9.1023e-02 5.7535e-04 4.6438e-04 6.3859e-04 4.0114e-04 - 1.4000e-03 -8.2974e+00 6.0834e-01 3.9166e-01 9.0898e-01 9.1023e-02 5.7368e-04 4.7604e-04 6.3859e-04 4.1114e-04 - 1.4100e-03 -8.2974e+00 6.0260e-01 3.9740e-01 9.0898e-01 9.1023e-02 5.7202e-04 4.8771e-04 6.3859e-04 4.2114e-04 - 1.4200e-03 -8.2974e+00 5.9697e-01 4.0303e-01 9.0898e-01 9.1023e-02 5.7035e-04 4.9938e-04 6.3859e-04 4.3114e-04 - 1.4300e-03 -8.2974e+00 5.9144e-01 4.0856e-01 9.0898e-01 9.1023e-02 5.6868e-04 5.1104e-04 6.3859e-04 4.4114e-04 - 1.4400e-03 -8.2974e+00 5.8601e-01 4.1399e-01 9.0898e-01 9.1023e-02 5.6702e-04 5.2271e-04 6.3859e-04 4.5114e-04 - 1.4500e-03 -8.2974e+00 5.8068e-01 4.1932e-01 9.0898e-01 9.1023e-02 5.6535e-04 5.3438e-04 6.3859e-04 4.6114e-04 - 1.4600e-03 -8.2974e+00 5.7545e-01 4.2455e-01 9.0898e-01 9.1023e-02 5.6369e-04 5.4604e-04 6.3859e-04 4.7114e-04 - 1.4700e-03 -8.2974e+00 5.7031e-01 4.2969e-01 9.0898e-01 9.1023e-02 5.6202e-04 5.5771e-04 6.3859e-04 4.8114e-04 - 1.4800e-03 -8.2974e+00 5.6526e-01 4.3474e-01 9.0898e-01 9.1023e-02 5.6035e-04 5.6937e-04 6.3859e-04 4.9114e-04 - 1.4900e-03 -8.2974e+00 5.6030e-01 4.3970e-01 9.0898e-01 9.1023e-02 5.5869e-04 5.8104e-04 6.3859e-04 5.0114e-04 - 1.5000e-03 -8.2974e+00 5.5543e-01 4.4457e-01 9.0898e-01 9.1023e-02 5.5702e-04 5.9271e-04 6.3859e-04 5.1114e-04 - 1.5100e-03 -8.2974e+00 5.5064e-01 4.4936e-01 9.0898e-01 9.1023e-02 5.5536e-04 6.0437e-04 6.3859e-04 5.2114e-04 - 1.5200e-03 -8.2974e+00 5.4593e-01 4.5407e-01 9.0898e-01 9.1023e-02 5.5369e-04 6.1604e-04 6.3859e-04 5.3114e-04 - 1.5300e-03 -8.2974e+00 5.4130e-01 4.5870e-01 9.0898e-01 9.1023e-02 5.5202e-04 6.2771e-04 6.3859e-04 5.4114e-04 - 1.5400e-03 -8.2974e+00 5.3675e-01 4.6325e-01 9.0898e-01 9.1023e-02 5.5036e-04 6.3937e-04 6.3859e-04 5.5114e-04 - 1.5500e-03 -8.2974e+00 5.3228e-01 4.6772e-01 9.0898e-01 9.1023e-02 5.4869e-04 6.5104e-04 6.3859e-04 5.6114e-04 - 1.5600e-03 -8.2974e+00 5.2788e-01 4.7212e-01 9.0898e-01 9.1023e-02 5.4702e-04 6.6270e-04 6.3859e-04 5.7114e-04 - 1.5700e-03 -8.2974e+00 5.2355e-01 4.7645e-01 9.0898e-01 9.1023e-02 5.4536e-04 6.7437e-04 6.3859e-04 5.8114e-04 - 1.5800e-03 -8.2974e+00 5.1929e-01 4.8071e-01 9.0898e-01 9.1023e-02 5.4369e-04 6.8604e-04 6.3859e-04 5.9114e-04 - 1.5900e-03 -8.2974e+00 5.1511e-01 4.8489e-01 9.0898e-01 9.1023e-02 5.4203e-04 6.9770e-04 6.3859e-04 6.0114e-04 - 1.6000e-03 -8.2974e+00 5.1098e-01 4.8902e-01 9.0898e-01 9.1023e-02 5.4036e-04 7.0937e-04 6.3859e-04 6.1114e-04 - 1.6100e-03 -8.2974e+00 5.0693e-01 4.9307e-01 9.0898e-01 9.1023e-02 5.3869e-04 7.2104e-04 6.3859e-04 6.2114e-04 - 1.6200e-03 -8.2974e+00 5.0294e-01 4.9706e-01 9.0898e-01 9.1023e-02 5.3703e-04 7.3270e-04 6.3859e-04 6.3114e-04 - 1.6300e-03 -8.2974e+00 4.9901e-01 5.0099e-01 9.0898e-01 9.1023e-02 5.3536e-04 7.4437e-04 6.3859e-04 6.4114e-04 - 1.6400e-03 -8.2974e+00 4.9514e-01 5.0486e-01 9.0898e-01 9.1023e-02 5.3369e-04 7.5603e-04 6.3859e-04 6.5114e-04 - 1.6500e-03 -8.2974e+00 4.9133e-01 5.0867e-01 9.0898e-01 9.1023e-02 5.3203e-04 7.6770e-04 6.3859e-04 6.6114e-04 - 1.6600e-03 -8.2974e+00 4.8758e-01 5.1242e-01 9.0898e-01 9.1023e-02 5.3036e-04 7.7937e-04 6.3859e-04 6.7114e-04 - 1.6700e-03 -8.2974e+00 4.8388e-01 5.1612e-01 9.0898e-01 9.1023e-02 5.2870e-04 7.9103e-04 6.3859e-04 6.8114e-04 - 1.6800e-03 -8.2974e+00 4.8024e-01 5.1976e-01 9.0898e-01 9.1023e-02 5.2703e-04 8.0270e-04 6.3859e-04 6.9114e-04 - 1.6900e-03 -8.2974e+00 4.7666e-01 5.2334e-01 9.0898e-01 9.1023e-02 5.2536e-04 8.1436e-04 6.3859e-04 7.0114e-04 - 1.7000e-03 -8.2974e+00 4.7313e-01 5.2687e-01 9.0898e-01 9.1023e-02 5.2370e-04 8.2603e-04 6.3859e-04 7.1114e-04 - 1.7100e-03 -8.2974e+00 4.6965e-01 5.3035e-01 9.0898e-01 9.1023e-02 5.2203e-04 8.3770e-04 6.3859e-04 7.2114e-04 - 1.7200e-03 -8.2974e+00 4.6622e-01 5.3378e-01 9.0898e-01 9.1023e-02 5.2036e-04 8.4936e-04 6.3859e-04 7.3114e-04 - 1.7300e-03 -8.2974e+00 4.6284e-01 5.3716e-01 9.0898e-01 9.1023e-02 5.1870e-04 8.6103e-04 6.3859e-04 7.4114e-04 - 1.7400e-03 -8.2974e+00 4.5951e-01 5.4049e-01 9.0898e-01 9.1023e-02 5.1703e-04 8.7270e-04 6.3859e-04 7.5114e-04 - 1.7500e-03 -8.2974e+00 4.5623e-01 5.4377e-01 9.0898e-01 9.1023e-02 5.1537e-04 8.8436e-04 6.3859e-04 7.6114e-04 - 1.7600e-03 -8.2974e+00 4.5299e-01 5.4701e-01 9.0898e-01 9.1023e-02 5.1370e-04 8.9603e-04 6.3859e-04 7.7114e-04 - 1.7700e-03 -8.2974e+00 4.4980e-01 5.5020e-01 9.0898e-01 9.1023e-02 5.1203e-04 9.0769e-04 6.3859e-04 7.8114e-04 - 1.7800e-03 -8.2974e+00 4.4665e-01 5.5335e-01 9.0898e-01 9.1023e-02 5.1037e-04 9.1936e-04 6.3859e-04 7.9114e-04 - 1.7900e-03 -8.2974e+00 4.4355e-01 5.5645e-01 9.0898e-01 9.1023e-02 5.0870e-04 9.3103e-04 6.3859e-04 8.0114e-04 - 1.8000e-03 -8.2974e+00 4.4049e-01 5.5951e-01 9.0898e-01 9.1023e-02 5.0704e-04 9.4269e-04 6.3859e-04 8.1114e-04 - 1.8100e-03 -8.2974e+00 4.3747e-01 5.6253e-01 9.0898e-01 9.1023e-02 5.0537e-04 9.5436e-04 6.3859e-04 8.2114e-04 - 1.8200e-03 -8.2974e+00 4.3450e-01 5.6550e-01 9.0898e-01 9.1023e-02 5.0370e-04 9.6603e-04 6.3859e-04 8.3114e-04 - 1.8300e-03 -8.2974e+00 4.3156e-01 5.6844e-01 9.0898e-01 9.1023e-02 5.0204e-04 9.7769e-04 6.3859e-04 8.4114e-04 - 1.8400e-03 -8.2974e+00 4.2866e-01 5.7134e-01 9.0898e-01 9.1023e-02 5.0037e-04 9.8936e-04 6.3859e-04 8.5114e-04 - 1.8500e-03 -8.2974e+00 4.2580e-01 5.7420e-01 9.0898e-01 9.1023e-02 4.9870e-04 1.0010e-03 6.3859e-04 8.6114e-04 - 1.8600e-03 -8.2974e+00 4.2298e-01 5.7702e-01 9.0898e-01 9.1023e-02 4.9704e-04 1.0127e-03 6.3859e-04 8.7114e-04 - 1.8700e-03 -8.2974e+00 4.2020e-01 5.7980e-01 9.0898e-01 9.1023e-02 4.9537e-04 1.0244e-03 6.3859e-04 8.8114e-04 - 1.8800e-03 -8.2974e+00 4.1745e-01 5.8255e-01 9.0898e-01 9.1023e-02 4.9371e-04 1.0360e-03 6.3859e-04 8.9114e-04 - 1.8900e-03 -8.2974e+00 4.1474e-01 5.8526e-01 9.0898e-01 9.1023e-02 4.9204e-04 1.0477e-03 6.3859e-04 9.0114e-04 - 1.9000e-03 -8.2974e+00 4.1207e-01 5.8793e-01 9.0898e-01 9.1023e-02 4.9037e-04 1.0594e-03 6.3859e-04 9.1114e-04 - 1.9100e-03 -8.2974e+00 4.0942e-01 5.9058e-01 9.0898e-01 9.1023e-02 4.8871e-04 1.0710e-03 6.3859e-04 9.2114e-04 - 1.9200e-03 -8.2974e+00 4.0682e-01 5.9318e-01 9.0898e-01 9.1023e-02 4.8704e-04 1.0827e-03 6.3859e-04 9.3114e-04 - 1.9300e-03 -8.2974e+00 4.0424e-01 5.9576e-01 9.0898e-01 9.1023e-02 4.8537e-04 1.0944e-03 6.3859e-04 9.4114e-04 - 1.9400e-03 -8.2974e+00 4.0170e-01 5.9830e-01 9.0898e-01 9.1023e-02 4.8371e-04 1.1060e-03 6.3859e-04 9.5114e-04 - 1.9500e-03 -8.2974e+00 3.9919e-01 6.0081e-01 9.0898e-01 9.1023e-02 4.8204e-04 1.1177e-03 6.3859e-04 9.6114e-04 - 1.9600e-03 -8.2974e+00 3.9671e-01 6.0329e-01 9.0898e-01 9.1023e-02 4.8038e-04 1.1294e-03 6.3859e-04 9.7114e-04 - 1.9700e-03 -8.2974e+00 3.9426e-01 6.0574e-01 9.0898e-01 9.1023e-02 4.7871e-04 1.1410e-03 6.3859e-04 9.8114e-04 - 1.9800e-03 -8.2974e+00 3.9184e-01 6.0816e-01 9.0898e-01 9.1023e-02 4.7704e-04 1.1527e-03 6.3859e-04 9.9114e-04 - 1.9900e-03 -8.2974e+00 3.8945e-01 6.1055e-01 9.0898e-01 9.1023e-02 4.7538e-04 1.1644e-03 6.3859e-04 1.0011e-03 - 2.0000e-03 -8.2974e+00 3.8709e-01 6.1291e-01 9.0898e-01 9.1023e-02 4.7371e-04 1.1760e-03 6.3859e-04 1.0111e-03 - 2.0100e-03 -8.2974e+00 3.8476e-01 6.1524e-01 9.0898e-01 9.1023e-02 4.7205e-04 1.1877e-03 6.3859e-04 1.0211e-03 - 2.0200e-03 -8.2974e+00 3.8245e-01 6.1755e-01 9.0898e-01 9.1023e-02 4.7038e-04 1.1993e-03 6.3859e-04 1.0311e-03 - 2.0300e-03 -8.2974e+00 3.8018e-01 6.1982e-01 9.0898e-01 9.1023e-02 4.6871e-04 1.2110e-03 6.3859e-04 1.0411e-03 - 2.0400e-03 -8.2974e+00 3.7793e-01 6.2207e-01 9.0898e-01 9.1023e-02 4.6705e-04 1.2227e-03 6.3859e-04 1.0511e-03 - 2.0500e-03 -8.2974e+00 3.7570e-01 6.2430e-01 9.0898e-01 9.1023e-02 4.6538e-04 1.2343e-03 6.3859e-04 1.0611e-03 - 2.0600e-03 -8.2974e+00 3.7350e-01 6.2650e-01 9.0898e-01 9.1023e-02 4.6371e-04 1.2460e-03 6.3859e-04 1.0711e-03 - 2.0700e-03 -8.2974e+00 3.7133e-01 6.2867e-01 9.0898e-01 9.1023e-02 4.6205e-04 1.2577e-03 6.3859e-04 1.0811e-03 - 2.0800e-03 -8.2974e+00 3.6919e-01 6.3081e-01 9.0898e-01 9.1023e-02 4.6038e-04 1.2693e-03 6.3859e-04 1.0911e-03 - 2.0900e-03 -8.2974e+00 3.6706e-01 6.3294e-01 9.0898e-01 9.1023e-02 4.5872e-04 1.2810e-03 6.3859e-04 1.1011e-03 - 2.1000e-03 -8.2974e+00 3.6497e-01 6.3503e-01 9.0898e-01 9.1023e-02 4.5705e-04 1.2927e-03 6.3859e-04 1.1111e-03 - 2.1100e-03 -8.2974e+00 3.6289e-01 6.3711e-01 9.0898e-01 9.1023e-02 4.5538e-04 1.3043e-03 6.3859e-04 1.1211e-03 - 2.1200e-03 -8.2974e+00 3.6084e-01 6.3916e-01 9.0898e-01 9.1023e-02 4.5372e-04 1.3160e-03 6.3859e-04 1.1311e-03 - 2.1300e-03 -8.2974e+00 3.5881e-01 6.4119e-01 9.0898e-01 9.1023e-02 4.5205e-04 1.3277e-03 6.3859e-04 1.1411e-03 - 2.1400e-03 -8.2974e+00 3.5681e-01 6.4319e-01 9.0898e-01 9.1023e-02 4.5038e-04 1.3393e-03 6.3859e-04 1.1511e-03 - 2.1500e-03 -8.2974e+00 3.5483e-01 6.4517e-01 9.0898e-01 9.1023e-02 4.4872e-04 1.3510e-03 6.3859e-04 1.1611e-03 - 2.1600e-03 -8.2974e+00 3.5287e-01 6.4713e-01 9.0898e-01 9.1023e-02 4.4705e-04 1.3627e-03 6.3859e-04 1.1711e-03 - 2.1700e-03 -8.2974e+00 3.5093e-01 6.4907e-01 9.0898e-01 9.1023e-02 4.4539e-04 1.3743e-03 6.3859e-04 1.1811e-03 - 2.1800e-03 -8.2974e+00 3.4901e-01 6.5099e-01 9.0898e-01 9.1023e-02 4.4372e-04 1.3860e-03 6.3859e-04 1.1911e-03 - 2.1900e-03 -8.2974e+00 3.4711e-01 6.5289e-01 9.0898e-01 9.1023e-02 4.4205e-04 1.3977e-03 6.3859e-04 1.2011e-03 - 2.2000e-03 -8.2974e+00 3.4524e-01 6.5476e-01 9.0898e-01 9.1023e-02 4.4039e-04 1.4093e-03 6.3859e-04 1.2111e-03 - 2.2100e-03 -8.2974e+00 3.4338e-01 6.5662e-01 9.0898e-01 9.1023e-02 4.3872e-04 1.4210e-03 6.3859e-04 1.2211e-03 - 2.2200e-03 -8.2974e+00 3.4154e-01 6.5846e-01 9.0898e-01 9.1023e-02 4.3705e-04 1.4327e-03 6.3859e-04 1.2311e-03 - 2.2300e-03 -8.2974e+00 3.3973e-01 6.6027e-01 9.0898e-01 9.1023e-02 4.3539e-04 1.4443e-03 6.3859e-04 1.2411e-03 - 2.2400e-03 -8.2974e+00 3.3793e-01 6.6207e-01 9.0898e-01 9.1023e-02 4.3372e-04 1.4560e-03 6.3859e-04 1.2511e-03 - 2.2500e-03 -8.2974e+00 3.3615e-01 6.6385e-01 9.0898e-01 9.1023e-02 4.3206e-04 1.4677e-03 6.3859e-04 1.2611e-03 - 2.2600e-03 -8.2974e+00 3.3439e-01 6.6561e-01 9.0898e-01 9.1023e-02 4.3039e-04 1.4793e-03 6.3859e-04 1.2711e-03 - 2.2700e-03 -8.2974e+00 3.3265e-01 6.6735e-01 9.0898e-01 9.1023e-02 4.2872e-04 1.4910e-03 6.3859e-04 1.2811e-03 - 2.2800e-03 -8.2974e+00 3.3092e-01 6.6908e-01 9.0898e-01 9.1023e-02 4.2706e-04 1.5027e-03 6.3859e-04 1.2911e-03 - 2.2900e-03 -8.2974e+00 3.2922e-01 6.7078e-01 9.0898e-01 9.1023e-02 4.2539e-04 1.5143e-03 6.3859e-04 1.3011e-03 - 2.3000e-03 -8.2974e+00 3.2753e-01 6.7247e-01 9.0898e-01 9.1023e-02 4.2373e-04 1.5260e-03 6.3859e-04 1.3111e-03 - 2.3100e-03 -8.2974e+00 3.2586e-01 6.7414e-01 9.0898e-01 9.1023e-02 4.2206e-04 1.5377e-03 6.3859e-04 1.3211e-03 - 2.3200e-03 -8.2974e+00 3.2420e-01 6.7580e-01 9.0898e-01 9.1023e-02 4.2039e-04 1.5493e-03 6.3859e-04 1.3311e-03 - 2.3300e-03 -8.2974e+00 3.2257e-01 6.7743e-01 9.0898e-01 9.1023e-02 4.1873e-04 1.5610e-03 6.3859e-04 1.3411e-03 - 2.3400e-03 -8.2974e+00 3.2094e-01 6.7906e-01 9.0898e-01 9.1023e-02 4.1706e-04 1.5727e-03 6.3859e-04 1.3511e-03 - 2.3500e-03 -8.2974e+00 3.1934e-01 6.8066e-01 9.0898e-01 9.1023e-02 4.1539e-04 1.5843e-03 6.3859e-04 1.3611e-03 - 2.3600e-03 -8.2974e+00 3.1775e-01 6.8225e-01 9.0898e-01 9.1023e-02 4.1373e-04 1.5960e-03 6.3859e-04 1.3711e-03 - 2.3700e-03 -8.2974e+00 3.1618e-01 6.8382e-01 9.0898e-01 9.1023e-02 4.1206e-04 1.6077e-03 6.3859e-04 1.3811e-03 - 2.3800e-03 -8.2974e+00 3.1462e-01 6.8538e-01 9.0898e-01 9.1023e-02 4.1040e-04 1.6193e-03 6.3859e-04 1.3911e-03 - 2.3900e-03 -8.2974e+00 3.1308e-01 6.8692e-01 9.0898e-01 9.1023e-02 4.0873e-04 1.6310e-03 6.3859e-04 1.4011e-03 - 2.4000e-03 -8.2974e+00 3.1155e-01 6.8845e-01 9.0898e-01 9.1023e-02 4.0706e-04 1.6427e-03 6.3859e-04 1.4111e-03 - 2.4100e-03 -8.2974e+00 3.1004e-01 6.8996e-01 9.0898e-01 9.1023e-02 4.0540e-04 1.6543e-03 6.3859e-04 1.4211e-03 - 2.4200e-03 -8.2974e+00 3.0854e-01 6.9146e-01 9.0898e-01 9.1023e-02 4.0373e-04 1.6660e-03 6.3859e-04 1.4311e-03 - 2.4300e-03 -8.2974e+00 3.0706e-01 6.9294e-01 9.0898e-01 9.1023e-02 4.0206e-04 1.6777e-03 6.3859e-04 1.4411e-03 - 2.4400e-03 -8.2974e+00 3.0559e-01 6.9441e-01 9.0898e-01 9.1023e-02 4.0040e-04 1.6893e-03 6.3859e-04 1.4511e-03 - 2.4500e-03 -8.2974e+00 3.0413e-01 6.9587e-01 9.0898e-01 9.1023e-02 3.9873e-04 1.7010e-03 6.3859e-04 1.4611e-03 - 2.4600e-03 -8.2974e+00 3.0269e-01 6.9731e-01 9.0898e-01 9.1023e-02 3.9707e-04 1.7127e-03 6.3859e-04 1.4711e-03 - 2.4700e-03 -8.2974e+00 3.0126e-01 6.9874e-01 9.0898e-01 9.1023e-02 3.9540e-04 1.7243e-03 6.3859e-04 1.4811e-03 - 2.4800e-03 -8.2974e+00 2.9985e-01 7.0015e-01 9.0898e-01 9.1023e-02 3.9373e-04 1.7360e-03 6.3859e-04 1.4911e-03 - 2.4900e-03 -8.2974e+00 2.9845e-01 7.0155e-01 9.0898e-01 9.1023e-02 3.9207e-04 1.7477e-03 6.3859e-04 1.5011e-03 - 2.5000e-03 -8.2974e+00 2.9706e-01 7.0294e-01 9.0898e-01 9.1023e-02 3.9040e-04 1.7593e-03 6.3859e-04 1.5111e-03 - 2.5100e-03 -8.2974e+00 2.9568e-01 7.0432e-01 9.0898e-01 9.1023e-02 3.8873e-04 1.7710e-03 6.3859e-04 1.5211e-03 - 2.5200e-03 -8.2974e+00 2.9432e-01 7.0568e-01 9.0898e-01 9.1023e-02 3.8707e-04 1.7827e-03 6.3859e-04 1.5311e-03 - 2.5300e-03 -8.2974e+00 2.9297e-01 7.0703e-01 9.0898e-01 9.1023e-02 3.8540e-04 1.7943e-03 6.3859e-04 1.5411e-03 - 2.5400e-03 -8.2974e+00 2.9163e-01 7.0837e-01 9.0898e-01 9.1023e-02 3.8374e-04 1.8060e-03 6.3859e-04 1.5511e-03 - 2.5500e-03 -8.2974e+00 2.9030e-01 7.0970e-01 9.0898e-01 9.1023e-02 3.8207e-04 1.8177e-03 6.3859e-04 1.5611e-03 - 2.5600e-03 -8.2974e+00 2.8899e-01 7.1101e-01 9.0898e-01 9.1023e-02 3.8040e-04 1.8293e-03 6.3859e-04 1.5711e-03 - 2.5700e-03 -8.2974e+00 2.8769e-01 7.1231e-01 9.0898e-01 9.1023e-02 3.7874e-04 1.8410e-03 6.3859e-04 1.5811e-03 - 2.5800e-03 -8.2974e+00 2.8640e-01 7.1360e-01 9.0898e-01 9.1023e-02 3.7707e-04 1.8527e-03 6.3859e-04 1.5911e-03 - 2.5900e-03 -8.2974e+00 2.8512e-01 7.1488e-01 9.0898e-01 9.1023e-02 3.7541e-04 1.8643e-03 6.3859e-04 1.6011e-03 - 2.6000e-03 -8.2974e+00 2.8385e-01 7.1615e-01 9.0898e-01 9.1023e-02 3.7374e-04 1.8760e-03 6.3859e-04 1.6111e-03 - 2.6100e-03 -8.2974e+00 2.8260e-01 7.1740e-01 9.0898e-01 9.1023e-02 3.7207e-04 1.8877e-03 6.3859e-04 1.6211e-03 - 2.6200e-03 -8.2974e+00 2.8135e-01 7.1865e-01 9.0898e-01 9.1023e-02 3.7041e-04 1.8993e-03 6.3859e-04 1.6311e-03 - 2.6300e-03 -8.2974e+00 2.8012e-01 7.1988e-01 9.0898e-01 9.1023e-02 3.6874e-04 1.9110e-03 6.3859e-04 1.6411e-03 - 2.6400e-03 -8.2974e+00 2.7889e-01 7.2111e-01 9.0898e-01 9.1023e-02 3.6707e-04 1.9227e-03 6.3859e-04 1.6511e-03 - 2.6500e-03 -8.2974e+00 2.7768e-01 7.2232e-01 9.0898e-01 9.1023e-02 3.6541e-04 1.9343e-03 6.3859e-04 1.6611e-03 - 2.6600e-03 -8.2974e+00 2.7648e-01 7.2352e-01 9.0898e-01 9.1023e-02 3.6374e-04 1.9460e-03 6.3859e-04 1.6711e-03 - 2.6700e-03 -8.2974e+00 2.7529e-01 7.2471e-01 9.0898e-01 9.1023e-02 3.6208e-04 1.9577e-03 6.3859e-04 1.6811e-03 - 2.6800e-03 -8.2974e+00 2.7411e-01 7.2589e-01 9.0898e-01 9.1023e-02 3.6041e-04 1.9693e-03 6.3859e-04 1.6911e-03 - 2.6900e-03 -8.2974e+00 2.7293e-01 7.2707e-01 9.0898e-01 9.1023e-02 3.5874e-04 1.9810e-03 6.3859e-04 1.7011e-03 - 2.7000e-03 -8.2974e+00 2.7177e-01 7.2823e-01 9.0898e-01 9.1023e-02 3.5708e-04 1.9927e-03 6.3859e-04 1.7111e-03 - 2.7100e-03 -8.2974e+00 2.7062e-01 7.2938e-01 9.0898e-01 9.1023e-02 3.5541e-04 2.0043e-03 6.3859e-04 1.7211e-03 - 2.7200e-03 -8.2974e+00 2.6948e-01 7.3052e-01 9.0898e-01 9.1023e-02 3.5374e-04 2.0160e-03 6.3859e-04 1.7311e-03 - 2.7300e-03 -8.2974e+00 2.6835e-01 7.3165e-01 9.0898e-01 9.1023e-02 3.5208e-04 2.0276e-03 6.3859e-04 1.7411e-03 - 2.7400e-03 -8.2974e+00 2.6722e-01 7.3278e-01 9.0898e-01 9.1023e-02 3.5041e-04 2.0393e-03 6.3859e-04 1.7511e-03 - 2.7500e-03 -8.2974e+00 2.6611e-01 7.3389e-01 9.0898e-01 9.1023e-02 3.4875e-04 2.0510e-03 6.3859e-04 1.7611e-03 - 2.7600e-03 -8.2974e+00 2.6501e-01 7.3499e-01 9.0898e-01 9.1023e-02 3.4708e-04 2.0626e-03 6.3859e-04 1.7711e-03 - 2.7700e-03 -8.2974e+00 2.6391e-01 7.3609e-01 9.0898e-01 9.1023e-02 3.4541e-04 2.0743e-03 6.3859e-04 1.7811e-03 - 2.7800e-03 -8.2974e+00 2.6282e-01 7.3718e-01 9.0898e-01 9.1023e-02 3.4375e-04 2.0860e-03 6.3859e-04 1.7911e-03 - 2.7900e-03 -8.2974e+00 2.6175e-01 7.3825e-01 9.0898e-01 9.1023e-02 3.4208e-04 2.0976e-03 6.3859e-04 1.8011e-03 - 2.8000e-03 -8.2974e+00 2.6068e-01 7.3932e-01 9.0898e-01 9.1023e-02 3.4042e-04 2.1093e-03 6.3859e-04 1.8111e-03 - 2.8100e-03 -8.2974e+00 2.5962e-01 7.4038e-01 9.0898e-01 9.1023e-02 3.3875e-04 2.1210e-03 6.3859e-04 1.8211e-03 - 2.8200e-03 -8.2974e+00 2.5857e-01 7.4143e-01 9.0898e-01 9.1023e-02 3.3708e-04 2.1326e-03 6.3859e-04 1.8311e-03 - 2.8300e-03 -8.2974e+00 2.5752e-01 7.4248e-01 9.0898e-01 9.1023e-02 3.3542e-04 2.1443e-03 6.3859e-04 1.8411e-03 - 2.8400e-03 -8.2974e+00 2.5649e-01 7.4351e-01 9.0898e-01 9.1023e-02 3.3375e-04 2.1560e-03 6.3859e-04 1.8511e-03 - 2.8500e-03 -8.2974e+00 2.5546e-01 7.4454e-01 9.0898e-01 9.1023e-02 3.3208e-04 2.1676e-03 6.3859e-04 1.8611e-03 - 2.8600e-03 -8.2974e+00 2.5445e-01 7.4555e-01 9.0898e-01 9.1023e-02 3.3042e-04 2.1793e-03 6.3859e-04 1.8711e-03 - 2.8700e-03 -8.2974e+00 2.5344e-01 7.4656e-01 9.0898e-01 9.1023e-02 3.2875e-04 2.1910e-03 6.3859e-04 1.8811e-03 - 2.8800e-03 -8.2974e+00 2.5243e-01 7.4757e-01 9.0898e-01 9.1023e-02 3.2709e-04 2.2026e-03 6.3859e-04 1.8911e-03 - 2.8900e-03 -8.2974e+00 2.5144e-01 7.4856e-01 9.0898e-01 9.1023e-02 3.2542e-04 2.2143e-03 6.3859e-04 1.9011e-03 - 2.9000e-03 -8.2974e+00 2.5045e-01 7.4955e-01 9.0898e-01 9.1023e-02 3.2375e-04 2.2260e-03 6.3859e-04 1.9111e-03 - 2.9100e-03 -8.2974e+00 2.4948e-01 7.5052e-01 9.0898e-01 9.1023e-02 3.2209e-04 2.2376e-03 6.3859e-04 1.9211e-03 - 2.9200e-03 -8.2974e+00 2.4851e-01 7.5149e-01 9.0898e-01 9.1023e-02 3.2042e-04 2.2493e-03 6.3859e-04 1.9311e-03 - 2.9300e-03 -8.2974e+00 2.4754e-01 7.5246e-01 9.0898e-01 9.1023e-02 3.1875e-04 2.2610e-03 6.3859e-04 1.9411e-03 - 2.9400e-03 -8.2974e+00 2.4659e-01 7.5341e-01 9.0898e-01 9.1023e-02 3.1709e-04 2.2726e-03 6.3859e-04 1.9511e-03 - 2.9500e-03 -8.2974e+00 2.4564e-01 7.5436e-01 9.0898e-01 9.1023e-02 3.1542e-04 2.2843e-03 6.3859e-04 1.9611e-03 - 2.9600e-03 -8.2974e+00 2.4470e-01 7.5530e-01 9.0898e-01 9.1023e-02 3.1376e-04 2.2960e-03 6.3859e-04 1.9711e-03 - 2.9700e-03 -8.2974e+00 2.4376e-01 7.5624e-01 9.0898e-01 9.1023e-02 3.1209e-04 2.3076e-03 6.3859e-04 1.9811e-03 - 2.9800e-03 -8.2974e+00 2.4284e-01 7.5716e-01 9.0898e-01 9.1023e-02 3.1042e-04 2.3193e-03 6.3859e-04 1.9911e-03 - 2.9900e-03 -8.2974e+00 2.4192e-01 7.5808e-01 9.0898e-01 9.1023e-02 3.0876e-04 2.3310e-03 6.3859e-04 2.0011e-03 - 3.0000e-03 -8.2974e+00 2.4100e-01 7.5900e-01 9.0898e-01 9.1023e-02 3.0709e-04 2.3426e-03 6.3859e-04 2.0111e-03 - 3.0100e-03 -8.2974e+00 2.4010e-01 7.5990e-01 9.0898e-01 9.1023e-02 3.0542e-04 2.3543e-03 6.3859e-04 2.0211e-03 - 3.0200e-03 -8.2974e+00 2.3920e-01 7.6080e-01 9.0898e-01 9.1023e-02 3.0376e-04 2.3660e-03 6.3859e-04 2.0311e-03 - 3.0300e-03 -8.2974e+00 2.3830e-01 7.6170e-01 9.0898e-01 9.1023e-02 3.0209e-04 2.3776e-03 6.3859e-04 2.0411e-03 - 3.0400e-03 -8.2974e+00 2.3742e-01 7.6258e-01 9.0898e-01 9.1023e-02 3.0043e-04 2.3893e-03 6.3859e-04 2.0511e-03 - 3.0500e-03 -8.2974e+00 2.3654e-01 7.6346e-01 9.0898e-01 9.1023e-02 2.9876e-04 2.4010e-03 6.3859e-04 2.0611e-03 - 3.0600e-03 -8.2974e+00 2.3567e-01 7.6433e-01 9.0898e-01 9.1023e-02 2.9709e-04 2.4126e-03 6.3859e-04 2.0711e-03 - 3.0700e-03 -8.2974e+00 2.3480e-01 7.6520e-01 9.0898e-01 9.1023e-02 2.9543e-04 2.4243e-03 6.3859e-04 2.0811e-03 - 3.0800e-03 -8.2974e+00 2.3394e-01 7.6606e-01 9.0898e-01 9.1023e-02 2.9376e-04 2.4360e-03 6.3859e-04 2.0911e-03 - 3.0900e-03 -8.2974e+00 2.3309e-01 7.6691e-01 9.0898e-01 9.1023e-02 2.9210e-04 2.4476e-03 6.3859e-04 2.1011e-03 - 3.1000e-03 -8.2974e+00 2.3224e-01 7.6776e-01 9.0898e-01 9.1023e-02 2.9043e-04 2.4593e-03 6.3859e-04 2.1111e-03 - 3.1100e-03 -8.2974e+00 2.3140e-01 7.6860e-01 9.0898e-01 9.1023e-02 2.8876e-04 2.4710e-03 6.3859e-04 2.1211e-03 - 3.1200e-03 -8.2974e+00 2.3056e-01 7.6944e-01 9.0898e-01 9.1023e-02 2.8710e-04 2.4826e-03 6.3859e-04 2.1311e-03 - 3.1300e-03 -8.2974e+00 2.2973e-01 7.7027e-01 9.0898e-01 9.1023e-02 2.8543e-04 2.4943e-03 6.3859e-04 2.1411e-03 - 3.1400e-03 -8.2974e+00 2.2891e-01 7.7109e-01 9.0898e-01 9.1023e-02 2.8376e-04 2.5060e-03 6.3859e-04 2.1511e-03 - 3.1500e-03 -8.2974e+00 2.2809e-01 7.7191e-01 9.0898e-01 9.1023e-02 2.8210e-04 2.5176e-03 6.3859e-04 2.1611e-03 - 3.1600e-03 -8.2974e+00 2.2728e-01 7.7272e-01 9.0898e-01 9.1023e-02 2.8043e-04 2.5293e-03 6.3859e-04 2.1711e-03 - 3.1700e-03 -8.2974e+00 2.2647e-01 7.7353e-01 9.0898e-01 9.1023e-02 2.7877e-04 2.5410e-03 6.3859e-04 2.1811e-03 - 3.1800e-03 -8.2974e+00 2.2567e-01 7.7433e-01 9.0898e-01 9.1023e-02 2.7710e-04 2.5526e-03 6.3859e-04 2.1911e-03 - 3.1900e-03 -8.2974e+00 2.2488e-01 7.7512e-01 9.0898e-01 9.1023e-02 2.7543e-04 2.5643e-03 6.3859e-04 2.2011e-03 - 3.2000e-03 -8.2974e+00 2.2409e-01 7.7591e-01 9.0898e-01 9.1023e-02 2.7377e-04 2.5760e-03 6.3859e-04 2.2111e-03 - 3.2100e-03 -8.2974e+00 2.2330e-01 7.7670e-01 9.0898e-01 9.1023e-02 2.7210e-04 2.5876e-03 6.3859e-04 2.2211e-03 - 3.2200e-03 -8.2974e+00 2.2253e-01 7.7747e-01 9.0898e-01 9.1023e-02 2.7043e-04 2.5993e-03 6.3859e-04 2.2311e-03 - 3.2300e-03 -8.2974e+00 2.2175e-01 7.7825e-01 9.0898e-01 9.1023e-02 2.6877e-04 2.6110e-03 6.3859e-04 2.2411e-03 - 3.2400e-03 -8.2974e+00 2.2099e-01 7.7901e-01 9.0898e-01 9.1023e-02 2.6710e-04 2.6226e-03 6.3859e-04 2.2511e-03 - 3.2500e-03 -8.2974e+00 2.2022e-01 7.7978e-01 9.0898e-01 9.1023e-02 2.6544e-04 2.6343e-03 6.3859e-04 2.2611e-03 - 3.2600e-03 -8.2974e+00 2.1947e-01 7.8053e-01 9.0898e-01 9.1023e-02 2.6377e-04 2.6460e-03 6.3859e-04 2.2711e-03 - 3.2700e-03 -8.2974e+00 2.1872e-01 7.8128e-01 9.0898e-01 9.1023e-02 2.6210e-04 2.6576e-03 6.3859e-04 2.2811e-03 - 3.2800e-03 -8.2974e+00 2.1797e-01 7.8203e-01 9.0898e-01 9.1023e-02 2.6044e-04 2.6693e-03 6.3859e-04 2.2911e-03 - 3.2900e-03 -8.2974e+00 2.1723e-01 7.8277e-01 9.0898e-01 9.1023e-02 2.5877e-04 2.6810e-03 6.3859e-04 2.3011e-03 - 3.3000e-03 -8.2974e+00 2.1649e-01 7.8351e-01 9.0898e-01 9.1023e-02 2.5710e-04 2.6926e-03 6.3859e-04 2.3111e-03 - 3.3100e-03 -8.2974e+00 2.1576e-01 7.8424e-01 9.0898e-01 9.1023e-02 2.5544e-04 2.7043e-03 6.3859e-04 2.3211e-03 - 3.3200e-03 -8.2974e+00 2.1503e-01 7.8497e-01 9.0898e-01 9.1023e-02 2.5377e-04 2.7160e-03 6.3859e-04 2.3311e-03 - 3.3300e-03 -8.2974e+00 2.1431e-01 7.8569e-01 9.0898e-01 9.1023e-02 2.5211e-04 2.7276e-03 6.3859e-04 2.3411e-03 - 3.3400e-03 -8.2974e+00 2.1360e-01 7.8640e-01 9.0898e-01 9.1023e-02 2.5044e-04 2.7393e-03 6.3859e-04 2.3511e-03 - 3.3500e-03 -8.2974e+00 2.1288e-01 7.8712e-01 9.0898e-01 9.1023e-02 2.4877e-04 2.7510e-03 6.3859e-04 2.3611e-03 - 3.3600e-03 -8.2974e+00 2.1218e-01 7.8782e-01 9.0898e-01 9.1023e-02 2.4711e-04 2.7626e-03 6.3859e-04 2.3711e-03 - 3.3700e-03 -8.2974e+00 2.1147e-01 7.8853e-01 9.0898e-01 9.1023e-02 2.4544e-04 2.7743e-03 6.3859e-04 2.3811e-03 - 3.3800e-03 -8.2974e+00 2.1078e-01 7.8922e-01 9.0898e-01 9.1023e-02 2.4378e-04 2.7860e-03 6.3859e-04 2.3911e-03 - 3.3900e-03 -8.2974e+00 2.1008e-01 7.8992e-01 9.0898e-01 9.1023e-02 2.4211e-04 2.7976e-03 6.3859e-04 2.4011e-03 - 3.4000e-03 -8.2974e+00 2.0939e-01 7.9061e-01 9.0898e-01 9.1023e-02 2.4044e-04 2.8093e-03 6.3859e-04 2.4111e-03 - 3.4100e-03 -8.2974e+00 2.0871e-01 7.9129e-01 9.0898e-01 9.1023e-02 2.3878e-04 2.8210e-03 6.3859e-04 2.4211e-03 - 3.4200e-03 -8.2974e+00 2.0803e-01 7.9197e-01 9.0898e-01 9.1023e-02 2.3711e-04 2.8326e-03 6.3859e-04 2.4311e-03 - 3.4300e-03 -8.2974e+00 2.0735e-01 7.9265e-01 9.0898e-01 9.1023e-02 2.3544e-04 2.8443e-03 6.3859e-04 2.4411e-03 - 3.4400e-03 -8.2974e+00 2.0668e-01 7.9332e-01 9.0898e-01 9.1023e-02 2.3378e-04 2.8559e-03 6.3859e-04 2.4511e-03 - 3.4500e-03 -8.2974e+00 2.0602e-01 7.9398e-01 9.0898e-01 9.1023e-02 2.3211e-04 2.8676e-03 6.3859e-04 2.4611e-03 - 3.4600e-03 -8.2974e+00 2.0535e-01 7.9465e-01 9.0898e-01 9.1023e-02 2.3045e-04 2.8793e-03 6.3859e-04 2.4711e-03 - 3.4700e-03 -8.2974e+00 2.0469e-01 7.9531e-01 9.0898e-01 9.1023e-02 2.2878e-04 2.8909e-03 6.3859e-04 2.4811e-03 - 3.4800e-03 -8.2974e+00 2.0404e-01 7.9596e-01 9.0898e-01 9.1023e-02 2.2711e-04 2.9026e-03 6.3859e-04 2.4911e-03 - 3.4900e-03 -8.2974e+00 2.0339e-01 7.9661e-01 9.0898e-01 9.1023e-02 2.2545e-04 2.9143e-03 6.3859e-04 2.5011e-03 - 3.5000e-03 -8.2974e+00 2.0274e-01 7.9726e-01 9.0898e-01 9.1023e-02 2.2378e-04 2.9259e-03 6.3859e-04 2.5111e-03 - 3.5100e-03 -8.2974e+00 2.0210e-01 7.9790e-01 9.0898e-01 9.1023e-02 2.2211e-04 2.9376e-03 6.3859e-04 2.5211e-03 - 3.5200e-03 -8.2974e+00 2.0147e-01 7.9853e-01 9.0898e-01 9.1023e-02 2.2045e-04 2.9493e-03 6.3859e-04 2.5311e-03 - 3.5300e-03 -8.2974e+00 2.0083e-01 7.9917e-01 9.0898e-01 9.1023e-02 2.1878e-04 2.9609e-03 6.3859e-04 2.5411e-03 - 3.5400e-03 -8.2974e+00 2.0020e-01 7.9980e-01 9.0898e-01 9.1023e-02 2.1712e-04 2.9726e-03 6.3859e-04 2.5511e-03 - 3.5500e-03 -8.2974e+00 1.9958e-01 8.0042e-01 9.0898e-01 9.1023e-02 2.1545e-04 2.9843e-03 6.3859e-04 2.5611e-03 - 3.5600e-03 -8.2974e+00 1.9895e-01 8.0105e-01 9.0898e-01 9.1023e-02 2.1378e-04 2.9959e-03 6.3859e-04 2.5711e-03 - 3.5700e-03 -8.2974e+00 1.9834e-01 8.0166e-01 9.0898e-01 9.1023e-02 2.1212e-04 3.0076e-03 6.3859e-04 2.5811e-03 - 3.5800e-03 -8.2974e+00 1.9772e-01 8.0228e-01 9.0898e-01 9.1023e-02 2.1045e-04 3.0193e-03 6.3859e-04 2.5911e-03 - 3.5900e-03 -8.2974e+00 1.9711e-01 8.0289e-01 9.0898e-01 9.1023e-02 2.0879e-04 3.0309e-03 6.3859e-04 2.6011e-03 - 3.6000e-03 -8.2974e+00 1.9651e-01 8.0349e-01 9.0898e-01 9.1023e-02 2.0712e-04 3.0426e-03 6.3859e-04 2.6111e-03 - 3.6100e-03 -8.2974e+00 1.9590e-01 8.0410e-01 9.0898e-01 9.1023e-02 2.0545e-04 3.0543e-03 6.3859e-04 2.6211e-03 - 3.6200e-03 -8.2974e+00 1.9530e-01 8.0470e-01 9.0898e-01 9.1023e-02 2.0379e-04 3.0659e-03 6.3859e-04 2.6311e-03 - 3.6300e-03 -8.2974e+00 1.9471e-01 8.0529e-01 9.0898e-01 9.1023e-02 2.0212e-04 3.0776e-03 6.3859e-04 2.6411e-03 - 3.6400e-03 -8.2974e+00 1.9412e-01 8.0588e-01 9.0898e-01 9.1023e-02 2.0045e-04 3.0893e-03 6.3859e-04 2.6511e-03 - 3.6500e-03 -8.2974e+00 1.9353e-01 8.0647e-01 9.0898e-01 9.1023e-02 1.9879e-04 3.1009e-03 6.3859e-04 2.6611e-03 - 3.6600e-03 -8.2974e+00 1.9294e-01 8.0706e-01 9.0898e-01 9.1023e-02 1.9712e-04 3.1126e-03 6.3859e-04 2.6711e-03 - 3.6700e-03 -8.2974e+00 1.9236e-01 8.0764e-01 9.0898e-01 9.1023e-02 1.9546e-04 3.1243e-03 6.3859e-04 2.6811e-03 - 3.6800e-03 -8.2974e+00 1.9178e-01 8.0822e-01 9.0898e-01 9.1023e-02 1.9379e-04 3.1359e-03 6.3859e-04 2.6911e-03 - 3.6900e-03 -8.2974e+00 1.9121e-01 8.0879e-01 9.0898e-01 9.1023e-02 1.9212e-04 3.1476e-03 6.3859e-04 2.7011e-03 - 3.7000e-03 -8.2974e+00 1.9064e-01 8.0936e-01 9.0898e-01 9.1023e-02 1.9046e-04 3.1593e-03 6.3859e-04 2.7111e-03 - 3.7100e-03 -8.2974e+00 1.9007e-01 8.0993e-01 9.0898e-01 9.1023e-02 1.8879e-04 3.1709e-03 6.3859e-04 2.7211e-03 - 3.7200e-03 -8.2974e+00 1.8951e-01 8.1049e-01 9.0898e-01 9.1023e-02 1.8712e-04 3.1826e-03 6.3859e-04 2.7311e-03 - 3.7300e-03 -8.2974e+00 1.8895e-01 8.1105e-01 9.0898e-01 9.1023e-02 1.8546e-04 3.1943e-03 6.3859e-04 2.7411e-03 - 3.7400e-03 -8.2974e+00 1.8839e-01 8.1161e-01 9.0898e-01 9.1023e-02 1.8379e-04 3.2059e-03 6.3859e-04 2.7511e-03 - 3.7500e-03 -8.2974e+00 1.8784e-01 8.1216e-01 9.0898e-01 9.1023e-02 1.8213e-04 3.2176e-03 6.3859e-04 2.7611e-03 - 3.7600e-03 -8.2974e+00 1.8729e-01 8.1271e-01 9.0898e-01 9.1023e-02 1.8046e-04 3.2293e-03 6.3859e-04 2.7711e-03 - 3.7700e-03 -8.2974e+00 1.8674e-01 8.1326e-01 9.0898e-01 9.1023e-02 1.7879e-04 3.2409e-03 6.3859e-04 2.7811e-03 - 3.7800e-03 -8.2974e+00 1.8619e-01 8.1381e-01 9.0898e-01 9.1023e-02 1.7713e-04 3.2526e-03 6.3859e-04 2.7911e-03 - 3.7900e-03 -8.2974e+00 1.8565e-01 8.1435e-01 9.0898e-01 9.1023e-02 1.7546e-04 3.2643e-03 6.3859e-04 2.8011e-03 - 3.8000e-03 -8.2974e+00 1.8511e-01 8.1489e-01 9.0898e-01 9.1023e-02 1.7379e-04 3.2759e-03 6.3859e-04 2.8111e-03 - 3.8100e-03 -8.2974e+00 1.8458e-01 8.1542e-01 9.0898e-01 9.1023e-02 1.7213e-04 3.2876e-03 6.3859e-04 2.8211e-03 - 3.8200e-03 -8.2974e+00 1.8405e-01 8.1595e-01 9.0898e-01 9.1023e-02 1.7046e-04 3.2993e-03 6.3859e-04 2.8311e-03 - 3.8300e-03 -8.2974e+00 1.8352e-01 8.1648e-01 9.0898e-01 9.1023e-02 1.6880e-04 3.3109e-03 6.3859e-04 2.8411e-03 - 3.8400e-03 -8.2974e+00 1.8299e-01 8.1701e-01 9.0898e-01 9.1023e-02 1.6713e-04 3.3226e-03 6.3859e-04 2.8511e-03 - 3.8500e-03 -8.2974e+00 1.8247e-01 8.1753e-01 9.0898e-01 9.1023e-02 1.6546e-04 3.3343e-03 6.3859e-04 2.8611e-03 - 3.8600e-03 -8.2974e+00 1.8195e-01 8.1805e-01 9.0898e-01 9.1023e-02 1.6380e-04 3.3459e-03 6.3859e-04 2.8711e-03 - 3.8700e-03 -8.2974e+00 1.8143e-01 8.1857e-01 9.0898e-01 9.1023e-02 1.6213e-04 3.3576e-03 6.3859e-04 2.8811e-03 - 3.8800e-03 -8.2974e+00 1.8092e-01 8.1908e-01 9.0898e-01 9.1023e-02 1.6047e-04 3.3693e-03 6.3859e-04 2.8911e-03 - 3.8900e-03 -8.2974e+00 1.8041e-01 8.1959e-01 9.0898e-01 9.1023e-02 1.5880e-04 3.3809e-03 6.3859e-04 2.9011e-03 - 3.9000e-03 -8.2974e+00 1.7990e-01 8.2010e-01 9.0898e-01 9.1023e-02 1.5713e-04 3.3926e-03 6.3859e-04 2.9111e-03 - 3.9100e-03 -8.2974e+00 1.7939e-01 8.2061e-01 9.0898e-01 9.1023e-02 1.5547e-04 3.4043e-03 6.3859e-04 2.9211e-03 - 3.9200e-03 -8.2974e+00 1.7889e-01 8.2111e-01 9.0898e-01 9.1023e-02 1.5380e-04 3.4159e-03 6.3859e-04 2.9311e-03 - 3.9300e-03 -8.2974e+00 1.7839e-01 8.2161e-01 9.0898e-01 9.1023e-02 1.5213e-04 3.4276e-03 6.3859e-04 2.9411e-03 - 3.9400e-03 -8.2974e+00 1.7789e-01 8.2211e-01 9.0898e-01 9.1023e-02 1.5047e-04 3.4393e-03 6.3859e-04 2.9511e-03 - 3.9500e-03 -8.2974e+00 1.7740e-01 8.2260e-01 9.0898e-01 9.1023e-02 1.4880e-04 3.4509e-03 6.3859e-04 2.9611e-03 - 3.9600e-03 -8.2974e+00 1.7691e-01 8.2309e-01 9.0898e-01 9.1023e-02 1.4714e-04 3.4626e-03 6.3859e-04 2.9711e-03 - 3.9700e-03 -8.2974e+00 1.7642e-01 8.2358e-01 9.0898e-01 9.1023e-02 1.4547e-04 3.4743e-03 6.3859e-04 2.9811e-03 - 3.9800e-03 -8.2974e+00 1.7593e-01 8.2407e-01 9.0898e-01 9.1023e-02 1.4380e-04 3.4859e-03 6.3859e-04 2.9911e-03 - 3.9900e-03 -8.2974e+00 1.7545e-01 8.2455e-01 9.0898e-01 9.1023e-02 1.4214e-04 3.4976e-03 6.3859e-04 3.0011e-03 - 4.0000e-03 -8.2974e+00 1.7497e-01 8.2503e-01 9.0898e-01 9.1023e-02 1.4047e-04 3.5093e-03 6.3859e-04 3.0111e-03 - 4.0100e-03 -8.2974e+00 1.7449e-01 8.2551e-01 9.0898e-01 9.1023e-02 1.3880e-04 3.5209e-03 6.3859e-04 3.0211e-03 - 4.0200e-03 -8.2974e+00 1.7402e-01 8.2598e-01 9.0898e-01 9.1023e-02 1.3714e-04 3.5326e-03 6.3859e-04 3.0311e-03 - 4.0300e-03 -8.2974e+00 1.7354e-01 8.2646e-01 9.0898e-01 9.1023e-02 1.3547e-04 3.5443e-03 6.3859e-04 3.0411e-03 - 4.0400e-03 -8.2974e+00 1.7307e-01 8.2693e-01 9.0898e-01 9.1023e-02 1.3381e-04 3.5559e-03 6.3859e-04 3.0511e-03 - 4.0500e-03 -8.2974e+00 1.7260e-01 8.2740e-01 9.0898e-01 9.1023e-02 1.3214e-04 3.5676e-03 6.3859e-04 3.0611e-03 - 4.0600e-03 -8.2974e+00 1.7214e-01 8.2786e-01 9.0898e-01 9.1023e-02 1.3047e-04 3.5793e-03 6.3859e-04 3.0711e-03 - 4.0700e-03 -8.2974e+00 1.7168e-01 8.2832e-01 9.0898e-01 9.1023e-02 1.2881e-04 3.5909e-03 6.3859e-04 3.0811e-03 - 4.0800e-03 -8.2974e+00 1.7122e-01 8.2878e-01 9.0898e-01 9.1023e-02 1.2714e-04 3.6026e-03 6.3859e-04 3.0911e-03 - 4.0900e-03 -8.2974e+00 1.7076e-01 8.2924e-01 9.0898e-01 9.1023e-02 1.2548e-04 3.6143e-03 6.3859e-04 3.1011e-03 - 4.1000e-03 -8.2974e+00 1.7030e-01 8.2970e-01 9.0898e-01 9.1023e-02 1.2381e-04 3.6259e-03 6.3859e-04 3.1111e-03 - 4.1100e-03 -8.2974e+00 1.6985e-01 8.3015e-01 9.0898e-01 9.1023e-02 1.2214e-04 3.6376e-03 6.3859e-04 3.1211e-03 - 4.1200e-03 -8.2974e+00 1.6940e-01 8.3060e-01 9.0898e-01 9.1023e-02 1.2048e-04 3.6493e-03 6.3859e-04 3.1311e-03 - 4.1300e-03 -8.2974e+00 1.6895e-01 8.3105e-01 9.0898e-01 9.1023e-02 1.1881e-04 3.6609e-03 6.3859e-04 3.1411e-03 - 4.1400e-03 -8.2974e+00 1.6851e-01 8.3149e-01 9.0898e-01 9.1023e-02 1.1714e-04 3.6726e-03 6.3859e-04 3.1511e-03 - 4.1500e-03 -8.2974e+00 1.6806e-01 8.3194e-01 9.0898e-01 9.1023e-02 1.1548e-04 3.6843e-03 6.3859e-04 3.1611e-03 - 4.1600e-03 -8.2974e+00 1.6762e-01 8.3238e-01 9.0898e-01 9.1023e-02 1.1381e-04 3.6959e-03 6.3859e-04 3.1711e-03 - 4.1700e-03 -8.2974e+00 1.6718e-01 8.3282e-01 9.0898e-01 9.1023e-02 1.1215e-04 3.7076e-03 6.3859e-04 3.1811e-03 - 4.1800e-03 -8.2974e+00 1.6675e-01 8.3325e-01 9.0898e-01 9.1023e-02 1.1048e-04 3.7192e-03 6.3859e-04 3.1911e-03 - 4.1900e-03 -8.2974e+00 1.6631e-01 8.3369e-01 9.0898e-01 9.1023e-02 1.0881e-04 3.7309e-03 6.3859e-04 3.2011e-03 - 4.2000e-03 -8.2974e+00 1.6588e-01 8.3412e-01 9.0898e-01 9.1023e-02 1.0715e-04 3.7426e-03 6.3859e-04 3.2111e-03 - 4.2100e-03 -8.2974e+00 1.6545e-01 8.3455e-01 9.0898e-01 9.1023e-02 1.0548e-04 3.7542e-03 6.3859e-04 3.2211e-03 - 4.2200e-03 -8.2974e+00 1.6502e-01 8.3498e-01 9.0898e-01 9.1023e-02 1.0381e-04 3.7659e-03 6.3859e-04 3.2311e-03 - 4.2300e-03 -8.2974e+00 1.6460e-01 8.3540e-01 9.0898e-01 9.1023e-02 1.0215e-04 3.7776e-03 6.3859e-04 3.2411e-03 - 4.2400e-03 -8.2974e+00 1.6417e-01 8.3583e-01 9.0898e-01 9.1023e-02 1.0048e-04 3.7892e-03 6.3859e-04 3.2511e-03 - 4.2500e-03 -8.2974e+00 1.6375e-01 8.3625e-01 9.0898e-01 9.1023e-02 9.8816e-05 3.8009e-03 6.3859e-04 3.2611e-03 - 4.2600e-03 -8.2974e+00 1.6333e-01 8.3667e-01 9.0898e-01 9.1023e-02 9.7150e-05 3.8126e-03 6.3859e-04 3.2711e-03 - 4.2700e-03 -8.2974e+00 1.6292e-01 8.3708e-01 9.0898e-01 9.1023e-02 9.5483e-05 3.8242e-03 6.3859e-04 3.2811e-03 - 4.2800e-03 -8.2974e+00 1.6250e-01 8.3750e-01 9.0898e-01 9.1023e-02 9.3817e-05 3.8359e-03 6.3859e-04 3.2911e-03 - 4.2900e-03 -8.2974e+00 1.6209e-01 8.3791e-01 9.0898e-01 9.1023e-02 9.2151e-05 3.8476e-03 6.3859e-04 3.3011e-03 - 4.3000e-03 -8.2974e+00 1.6168e-01 8.3832e-01 9.0898e-01 9.1023e-02 9.0485e-05 3.8592e-03 6.3859e-04 3.3111e-03 - 4.3100e-03 -8.2974e+00 1.6127e-01 8.3873e-01 9.0898e-01 9.1023e-02 8.8819e-05 3.8709e-03 6.3859e-04 3.3211e-03 - 4.3200e-03 -8.2974e+00 1.6087e-01 8.3913e-01 9.0898e-01 9.1023e-02 8.7152e-05 3.8826e-03 6.3859e-04 3.3311e-03 - 4.3300e-03 -8.2974e+00 1.6046e-01 8.3954e-01 9.0898e-01 9.1023e-02 8.5486e-05 3.8942e-03 6.3859e-04 3.3411e-03 - 4.3400e-03 -8.2974e+00 1.6006e-01 8.3994e-01 9.0898e-01 9.1023e-02 8.3820e-05 3.9059e-03 6.3859e-04 3.3511e-03 - 4.3500e-03 -8.2974e+00 1.5966e-01 8.4034e-01 9.0898e-01 9.1023e-02 8.2154e-05 3.9176e-03 6.3859e-04 3.3611e-03 - 4.3600e-03 -8.2974e+00 1.5926e-01 8.4074e-01 9.0898e-01 9.1023e-02 8.0488e-05 3.9292e-03 6.3859e-04 3.3711e-03 - 4.3700e-03 -8.2974e+00 1.5886e-01 8.4114e-01 9.0898e-01 9.1023e-02 7.8821e-05 3.9409e-03 6.3859e-04 3.3811e-03 - 4.3800e-03 -8.2974e+00 1.5847e-01 8.4153e-01 9.0898e-01 9.1023e-02 7.7155e-05 3.9526e-03 6.3859e-04 3.3911e-03 - 4.3900e-03 -8.2974e+00 1.5808e-01 8.4192e-01 9.0898e-01 9.1023e-02 7.5489e-05 3.9642e-03 6.3859e-04 3.4011e-03 - 4.4000e-03 -8.2974e+00 1.5769e-01 8.4231e-01 9.0898e-01 9.1023e-02 7.3823e-05 3.9759e-03 6.3859e-04 3.4111e-03 - 4.4100e-03 -8.2974e+00 1.5730e-01 8.4270e-01 9.0898e-01 9.1023e-02 7.2157e-05 3.9876e-03 6.3859e-04 3.4211e-03 - 4.4200e-03 -8.2974e+00 1.5691e-01 8.4309e-01 9.0898e-01 9.1023e-02 7.0490e-05 3.9992e-03 6.3859e-04 3.4311e-03 - 4.4300e-03 -8.2974e+00 1.5653e-01 8.4347e-01 9.0898e-01 9.1023e-02 6.8824e-05 4.0109e-03 6.3859e-04 3.4411e-03 - 4.4400e-03 -8.2974e+00 1.5615e-01 8.4385e-01 9.0898e-01 9.1023e-02 6.7158e-05 4.0226e-03 6.3859e-04 3.4511e-03 - 4.4500e-03 -8.2974e+00 1.5576e-01 8.4424e-01 9.0898e-01 9.1023e-02 6.5492e-05 4.0342e-03 6.3859e-04 3.4611e-03 - 4.4600e-03 -8.2974e+00 1.5539e-01 8.4461e-01 9.0898e-01 9.1023e-02 6.3826e-05 4.0459e-03 6.3859e-04 3.4711e-03 - 4.4700e-03 -8.2974e+00 1.5501e-01 8.4499e-01 9.0898e-01 9.1023e-02 6.2159e-05 4.0576e-03 6.3859e-04 3.4811e-03 - 4.4800e-03 -8.2974e+00 1.5463e-01 8.4537e-01 9.0898e-01 9.1023e-02 6.0493e-05 4.0692e-03 6.3859e-04 3.4911e-03 - 4.4900e-03 -8.2974e+00 1.5426e-01 8.4574e-01 9.0898e-01 9.1023e-02 5.8827e-05 4.0809e-03 6.3859e-04 3.5011e-03 - 4.5000e-03 -8.2974e+00 1.5389e-01 8.4611e-01 9.0898e-01 9.1023e-02 5.7161e-05 4.0926e-03 6.3859e-04 3.5111e-03 - 4.5100e-03 -8.2974e+00 1.5352e-01 8.4648e-01 9.0898e-01 9.1023e-02 5.5495e-05 4.1042e-03 6.3859e-04 3.5211e-03 - 4.5200e-03 -8.2974e+00 1.5315e-01 8.4685e-01 9.0898e-01 9.1023e-02 5.3828e-05 4.1159e-03 6.3859e-04 3.5311e-03 - 4.5300e-03 -8.2974e+00 1.5278e-01 8.4722e-01 9.0898e-01 9.1023e-02 5.2162e-05 4.1276e-03 6.3859e-04 3.5411e-03 - 4.5400e-03 -8.2974e+00 1.5242e-01 8.4758e-01 9.0898e-01 9.1023e-02 5.0496e-05 4.1392e-03 6.3859e-04 3.5511e-03 - 4.5500e-03 -8.2974e+00 1.5206e-01 8.4794e-01 9.0898e-01 9.1023e-02 4.8830e-05 4.1509e-03 6.3859e-04 3.5611e-03 - 4.5600e-03 -8.2974e+00 1.5169e-01 8.4831e-01 9.0898e-01 9.1023e-02 4.7164e-05 4.1626e-03 6.3859e-04 3.5711e-03 - 4.5700e-03 -8.2974e+00 1.5133e-01 8.4867e-01 9.0898e-01 9.1023e-02 4.5497e-05 4.1742e-03 6.3859e-04 3.5811e-03 - 4.5800e-03 -8.2974e+00 1.5098e-01 8.4902e-01 9.0898e-01 9.1023e-02 4.3831e-05 4.1859e-03 6.3859e-04 3.5911e-03 - 4.5900e-03 -8.2974e+00 1.5062e-01 8.4938e-01 9.0898e-01 9.1023e-02 4.2165e-05 4.1976e-03 6.3859e-04 3.6011e-03 - 4.6000e-03 -8.2974e+00 1.5027e-01 8.4973e-01 9.0898e-01 9.1023e-02 4.0499e-05 4.2092e-03 6.3859e-04 3.6111e-03 - 4.6100e-03 -8.2974e+00 1.4991e-01 8.5009e-01 9.0898e-01 9.1023e-02 3.8833e-05 4.2209e-03 6.3859e-04 3.6211e-03 - 4.6200e-03 -8.2974e+00 1.4956e-01 8.5044e-01 9.0898e-01 9.1023e-02 3.7166e-05 4.2326e-03 6.3859e-04 3.6311e-03 - 4.6300e-03 -8.2974e+00 1.4921e-01 8.5079e-01 9.0898e-01 9.1023e-02 3.5500e-05 4.2442e-03 6.3859e-04 3.6411e-03 - 4.6400e-03 -8.2974e+00 1.4887e-01 8.5113e-01 9.0898e-01 9.1023e-02 3.3834e-05 4.2559e-03 6.3859e-04 3.6511e-03 - 4.6500e-03 -8.2974e+00 1.4852e-01 8.5148e-01 9.0898e-01 9.1023e-02 3.2168e-05 4.2676e-03 6.3859e-04 3.6611e-03 - 4.6600e-03 -8.2974e+00 1.4817e-01 8.5183e-01 9.0898e-01 9.1023e-02 3.0501e-05 4.2792e-03 6.3859e-04 3.6711e-03 - 4.6700e-03 -8.2974e+00 1.4783e-01 8.5217e-01 9.0898e-01 9.1023e-02 2.8835e-05 4.2909e-03 6.3859e-04 3.6811e-03 - 4.6800e-03 -8.2974e+00 1.4749e-01 8.5251e-01 9.0898e-01 9.1023e-02 2.7169e-05 4.3026e-03 6.3859e-04 3.6911e-03 - 4.6900e-03 -8.2974e+00 1.4715e-01 8.5285e-01 9.0898e-01 9.1023e-02 2.5503e-05 4.3142e-03 6.3859e-04 3.7011e-03 - 4.7000e-03 -8.2974e+00 1.4681e-01 8.5319e-01 9.0898e-01 9.1023e-02 2.3837e-05 4.3259e-03 6.3859e-04 3.7111e-03 - 4.7100e-03 -8.2974e+00 1.4648e-01 8.5352e-01 9.0898e-01 9.1023e-02 2.2170e-05 4.3376e-03 6.3859e-04 3.7211e-03 - 4.7200e-03 -8.2974e+00 1.4614e-01 8.5386e-01 9.0898e-01 9.1023e-02 2.0504e-05 4.3492e-03 6.3859e-04 3.7311e-03 - 4.7300e-03 -8.2974e+00 1.4581e-01 8.5419e-01 9.0898e-01 9.1023e-02 1.8838e-05 4.3609e-03 6.3859e-04 3.7411e-03 - 4.7400e-03 -8.2974e+00 1.4547e-01 8.5453e-01 9.0898e-01 9.1023e-02 1.7172e-05 4.3726e-03 6.3859e-04 3.7511e-03 - 4.7500e-03 -8.2974e+00 1.4514e-01 8.5486e-01 9.0898e-01 9.1023e-02 1.5506e-05 4.3842e-03 6.3859e-04 3.7611e-03 - 4.7600e-03 -8.2974e+00 1.4481e-01 8.5519e-01 9.0898e-01 9.1023e-02 1.3839e-05 4.3959e-03 6.3859e-04 3.7711e-03 - 4.7700e-03 -8.2974e+00 1.4449e-01 8.5551e-01 9.0898e-01 9.1023e-02 1.2173e-05 4.4076e-03 6.3859e-04 3.7811e-03 - 4.7800e-03 -8.2974e+00 1.4416e-01 8.5584e-01 9.0898e-01 9.1023e-02 1.0507e-05 4.4192e-03 6.3859e-04 3.7911e-03 - 4.7900e-03 -8.2974e+00 1.4384e-01 8.5616e-01 9.0898e-01 9.1023e-02 8.8408e-06 4.4309e-03 6.3859e-04 3.8011e-03 - 4.8000e-03 -8.2974e+00 1.4351e-01 8.5649e-01 9.0898e-01 9.1023e-02 7.1746e-06 4.4426e-03 6.3859e-04 3.8111e-03 - 4.8100e-03 -8.2974e+00 1.4319e-01 8.5681e-01 9.0898e-01 9.1023e-02 5.5084e-06 4.4542e-03 6.3859e-04 3.8211e-03 - 4.8200e-03 -8.2974e+00 1.4287e-01 8.5713e-01 9.0898e-01 9.1023e-02 3.8422e-06 4.4659e-03 6.3859e-04 3.8311e-03 - 4.8300e-03 -8.2974e+00 1.4255e-01 8.5745e-01 9.0898e-01 9.1023e-02 2.1760e-06 4.4776e-03 6.3859e-04 3.8411e-03 - 4.8400e-03 -8.2974e+00 1.4223e-01 8.5777e-01 9.0898e-01 9.1023e-02 5.0985e-07 4.4892e-03 6.3859e-04 3.8511e-03 - 4.8500e-03 -8.2974e+00 1.4211e-01 8.5789e-01 9.0896e-01 9.1045e-02 1.0000e-10 1.0000e-10 6.3956e-04 3.8610e-03 - 4.8600e-03 -8.2976e+00 1.4207e-01 8.5793e-01 9.0892e-01 9.1077e-02 1.0000e-10 1.0000e-10 6.4095e-04 3.8707e-03 - 4.8700e-03 -8.2977e+00 1.4202e-01 8.5798e-01 9.0889e-01 9.1109e-02 1.0000e-10 1.0000e-10 6.4234e-04 3.8805e-03 - 4.8800e-03 -8.2978e+00 1.4198e-01 8.5802e-01 9.0886e-01 9.1141e-02 1.0000e-10 1.0000e-10 6.4373e-04 3.8902e-03 - 4.8900e-03 -8.2980e+00 1.4194e-01 8.5806e-01 9.0883e-01 9.1173e-02 1.0000e-10 1.0000e-10 6.4512e-04 3.9000e-03 - 4.9000e-03 -8.2981e+00 1.4190e-01 8.5810e-01 9.0879e-01 9.1205e-02 1.0000e-10 1.0000e-10 6.4651e-04 3.9097e-03 - 4.9100e-03 -8.2982e+00 1.4185e-01 8.5815e-01 9.0876e-01 9.1237e-02 1.0000e-10 1.0000e-10 6.4790e-04 3.9195e-03 - 4.9200e-03 -8.2984e+00 1.4181e-01 8.5819e-01 9.0873e-01 9.1269e-02 1.0000e-10 1.0000e-10 6.4929e-04 3.9293e-03 - 4.9300e-03 -8.2985e+00 1.4177e-01 8.5823e-01 9.0870e-01 9.1301e-02 1.0000e-10 1.0000e-10 6.5068e-04 3.9390e-03 - 4.9400e-03 -8.2986e+00 1.4173e-01 8.5827e-01 9.0867e-01 9.1333e-02 1.0000e-10 1.0000e-10 6.5206e-04 3.9488e-03 - 4.9500e-03 -8.2987e+00 1.4168e-01 8.5832e-01 9.0863e-01 9.1365e-02 1.0000e-10 1.0000e-10 6.5345e-04 3.9585e-03 - 4.9600e-03 -8.2989e+00 1.4164e-01 8.5836e-01 9.0860e-01 9.1397e-02 1.0000e-10 1.0000e-10 6.5483e-04 3.9683e-03 - 4.9700e-03 -8.2990e+00 1.4160e-01 8.5840e-01 9.0857e-01 9.1429e-02 1.0000e-10 1.0000e-10 6.5621e-04 3.9780e-03 - 4.9800e-03 -8.2991e+00 1.4156e-01 8.5844e-01 9.0854e-01 9.1461e-02 1.0000e-10 1.0000e-10 6.5760e-04 3.9878e-03 - 4.9900e-03 -8.2993e+00 1.4152e-01 8.5848e-01 9.0851e-01 9.1493e-02 1.0000e-10 1.0000e-10 6.5898e-04 3.9976e-03 - 5.0000e-03 -8.2994e+00 1.4147e-01 8.5853e-01 9.0847e-01 9.1525e-02 1.0000e-10 1.0000e-10 6.6036e-04 4.0073e-03 - 5.0000e-03 -8.2994e+00 1.4147e-01 8.5853e-01 9.0847e-01 9.1525e-02 1.0000e-10 1.0000e-10 6.6036e-04 4.0073e-03 - 1.0000e-02 -8.3561e+00 1.2425e-01 8.7575e-01 8.9342e-01 1.0658e-01 1.0000e-10 1.0000e-10 1.2622e-03 8.8964e-03 - 1.5000e-02 -8.4019e+00 1.1192e-01 8.8808e-01 8.7973e-01 1.2027e-01 1.0000e-10 1.0000e-10 1.7392e-03 1.3800e-02 - 2.0000e-02 -8.4405e+00 1.0243e-01 8.9757e-01 8.6700e-01 1.3300e-01 1.0000e-10 1.0000e-10 2.1357e-03 1.8715e-02 - 2.5000e-02 -8.4739e+00 9.4793e-02 9.0521e-01 8.5502e-01 1.4498e-01 1.0000e-10 1.0000e-10 2.4753e-03 2.3637e-02 - 3.0000e-02 -8.5033e+00 8.8460e-02 9.1154e-01 8.4366e-01 1.5634e-01 1.0000e-10 1.0000e-10 2.7721e-03 2.8565e-02 - 3.5000e-02 -8.5296e+00 8.3090e-02 9.1691e-01 8.3282e-01 1.6718e-01 1.0000e-10 1.0000e-10 3.0357e-03 3.3499e-02 - 4.0000e-02 -8.5534e+00 7.8458e-02 9.2154e-01 8.2244e-01 1.7756e-01 1.0000e-10 1.0000e-10 3.2724e-03 3.8437e-02 - 4.5000e-02 -8.5750e+00 7.4408e-02 9.2559e-01 8.1246e-01 1.8754e-01 1.0000e-10 1.0000e-10 3.4872e-03 4.3378e-02 - 5.0000e-02 -8.5949e+00 7.0827e-02 9.2917e-01 8.0286e-01 1.9714e-01 1.0000e-10 1.0000e-10 3.6834e-03 4.8323e-02 - 5.5000e-02 -8.6133e+00 6.7631e-02 9.3237e-01 7.9359e-01 2.0641e-01 1.0000e-10 1.0000e-10 3.8641e-03 5.3270e-02 - 6.0000e-02 -8.6303e+00 6.4756e-02 9.3524e-01 7.8462e-01 2.1538e-01 1.0000e-10 1.0000e-10 4.0312e-03 5.8221e-02 - 6.5000e-02 -8.6462e+00 6.2153e-02 9.3785e-01 7.7595e-01 2.2405e-01 1.0000e-10 1.0000e-10 4.1866e-03 6.3173e-02 - 7.0000e-02 -8.6610e+00 5.9781e-02 9.4022e-01 7.6753e-01 2.3247e-01 1.0000e-10 1.0000e-10 4.3317e-03 6.8128e-02 - 7.5000e-02 -8.6750e+00 5.7610e-02 9.4239e-01 7.5937e-01 2.4063e-01 1.0000e-10 1.0000e-10 4.4677e-03 7.3084e-02 - 8.0000e-02 -8.6881e+00 5.5612e-02 9.4439e-01 7.5144e-01 2.4856e-01 1.0000e-10 1.0000e-10 4.5956e-03 7.8042e-02 - 8.5000e-02 -8.7005e+00 5.3766e-02 9.4623e-01 7.4372e-01 2.5628e-01 1.0000e-10 1.0000e-10 4.7163e-03 8.3002e-02 - 9.0000e-02 -8.7122e+00 5.2054e-02 9.4795e-01 7.3622e-01 2.6378e-01 1.0000e-10 1.0000e-10 4.8303e-03 8.7964e-02 - 9.5000e-02 -8.7233e+00 5.0462e-02 9.4954e-01 7.2891e-01 2.7109e-01 1.0000e-10 1.0000e-10 4.9385e-03 9.2926e-02 - 1.0000e-01 -8.7339e+00 4.8976e-02 9.5102e-01 7.2178e-01 2.7822e-01 1.0000e-10 1.0000e-10 5.0412e-03 9.7891e-02 - 1.0000e-01 -8.7339e+00 4.8976e-02 9.5102e-01 7.2178e-01 2.7822e-01 1.0000e-10 1.0000e-10 5.0412e-03 9.7891e-02 - 2.0000e-01 -8.8751e+00 3.1479e-02 9.6852e-01 6.0794e-01 3.9206e-01 1.0000e-10 1.0000e-10 6.4145e-03 1.9736e-01 - 3.0000e-01 -8.9519e+00 2.3571e-02 9.7643e-01 5.2860e-01 4.7140e-01 1.0000e-10 1.0000e-10 7.1699e-03 2.9702e-01 - 4.0000e-01 -9.0019e+00 1.8958e-02 9.8104e-01 4.6901e-01 5.3099e-01 1.0000e-10 1.0000e-10 7.6675e-03 3.9678e-01 - 5.0000e-01 -9.0375e+00 1.5905e-02 9.8409e-01 4.2220e-01 5.7780e-01 1.0000e-10 1.0000e-10 8.0262e-03 4.9660e-01 - 6.0000e-01 -9.0643e+00 1.3724e-02 9.8628e-01 3.8428e-01 6.1572e-01 1.0000e-10 1.0000e-10 8.2995e-03 5.9645e-01 - 7.0000e-01 -9.0854e+00 1.2082e-02 9.8792e-01 3.5285e-01 6.4715e-01 1.0000e-10 1.0000e-10 8.5159e-03 6.9634e-01 - 8.0000e-01 -9.1024e+00 1.0798e-02 9.8920e-01 3.2632e-01 6.7368e-01 1.0000e-10 1.0000e-10 8.6920e-03 7.9624e-01 - 9.0000e-01 -9.1165e+00 9.7664e-03 9.9023e-01 3.0360e-01 6.9640e-01 1.0000e-10 1.0000e-10 8.8385e-03 8.9616e-01 - 1.0000e+00 -9.1284e+00 8.9175e-03 9.9108e-01 2.8390e-01 7.1610e-01 1.0000e-10 1.0000e-10 8.9625e-03 9.9609e-01 - 1.1000e+00 -9.1385e+00 8.2065e-03 9.9179e-01 2.6665e-01 7.3335e-01 1.0000e-10 1.0000e-10 9.0689e-03 1.0960e+00 - 1.2000e+00 -9.1472e+00 7.6019e-03 9.9240e-01 2.5141e-01 7.4859e-01 1.0000e-10 1.0000e-10 9.1613e-03 1.1960e+00 - 1.3000e+00 -9.1549e+00 7.0814e-03 9.9292e-01 2.3785e-01 7.6215e-01 1.0000e-10 1.0000e-10 9.2424e-03 1.2959e+00 - 1.4000e+00 -9.1616e+00 6.6283e-03 9.9337e-01 2.2569e-01 7.7431e-01 1.0000e-10 1.0000e-10 9.3141e-03 1.3959e+00 - 1.5000e+00 -9.1676e+00 6.2303e-03 9.9377e-01 2.1473e-01 7.8527e-01 1.0000e-10 1.0000e-10 9.3780e-03 1.4958e+00 - 1.6000e+00 -9.1730e+00 5.8778e-03 9.9412e-01 2.0479e-01 7.9521e-01 1.0000e-10 1.0000e-10 9.4353e-03 1.5958e+00 - 1.7000e+00 -9.1778e+00 5.5634e-03 9.9444e-01 1.9575e-01 8.0425e-01 1.0000e-10 1.0000e-10 9.4871e-03 1.6958e+00 - 1.8000e+00 -9.1822e+00 5.2812e-03 9.9472e-01 1.8747e-01 8.1253e-01 1.0000e-10 1.0000e-10 9.5340e-03 1.7958e+00 - 1.9000e+00 -9.1861e+00 5.0264e-03 9.9497e-01 1.7987e-01 8.2013e-01 1.0000e-10 1.0000e-10 9.5768e-03 1.8957e+00 - 2.0000e+00 -9.1898e+00 4.7952e-03 9.9520e-01 1.7287e-01 8.2713e-01 1.0000e-10 1.0000e-10 9.6160e-03 1.9957e+00 - 2.1000e+00 -9.1931e+00 4.5845e-03 9.9542e-01 1.6640e-01 8.3360e-01 1.0000e-10 1.0000e-10 9.6520e-03 2.0957e+00 - 2.2000e+00 -9.1962e+00 4.3917e-03 9.9561e-01 1.6040e-01 8.3960e-01 1.0000e-10 1.0000e-10 9.6852e-03 2.1957e+00 - 2.3000e+00 -9.1990e+00 4.2145e-03 9.9579e-01 1.5482e-01 8.4518e-01 1.0000e-10 1.0000e-10 9.7159e-03 2.2956e+00 - 2.4000e+00 -9.2016e+00 4.0511e-03 9.9595e-01 1.4961e-01 8.5039e-01 1.0000e-10 1.0000e-10 9.7444e-03 2.3956e+00 - 2.5000e+00 -9.2040e+00 3.8999e-03 9.9610e-01 1.4475e-01 8.5525e-01 1.0000e-10 1.0000e-10 9.7709e-03 2.4956e+00 - 2.6000e+00 -9.2063e+00 3.7597e-03 9.9624e-01 1.4019e-01 8.5981e-01 1.0000e-10 1.0000e-10 9.7956e-03 2.5956e+00 - 2.7000e+00 -9.2084e+00 3.6293e-03 9.9637e-01 1.3592e-01 8.6408e-01 1.0000e-10 1.0000e-10 9.8187e-03 2.6956e+00 - 2.8000e+00 -9.2104e+00 3.5077e-03 9.9649e-01 1.3189e-01 8.6811e-01 1.0000e-10 1.0000e-10 9.8404e-03 2.7956e+00 - 2.9000e+00 -9.2123e+00 3.3939e-03 9.9661e-01 1.2810e-01 8.7190e-01 1.0000e-10 1.0000e-10 9.8608e-03 2.8956e+00 - 3.0000e+00 -9.2140e+00 3.2874e-03 9.9671e-01 1.2453e-01 8.7547e-01 1.0000e-10 1.0000e-10 9.8799e-03 2.9955e+00 - 3.1000e+00 -9.2157e+00 3.1873e-03 9.9681e-01 1.2114e-01 8.7886e-01 1.0000e-10 1.0000e-10 9.8980e-03 3.0955e+00 - 3.2000e+00 -9.2172e+00 3.0932e-03 9.9691e-01 1.1794e-01 8.8206e-01 1.0000e-10 1.0000e-10 9.9150e-03 3.1955e+00 - 3.3000e+00 -9.2187e+00 3.0045e-03 9.9700e-01 1.1490e-01 8.8510e-01 1.0000e-10 1.0000e-10 9.9311e-03 3.2955e+00 - 3.4000e+00 -9.2201e+00 2.9207e-03 9.9708e-01 1.1202e-01 8.8798e-01 1.0000e-10 1.0000e-10 9.9464e-03 3.3955e+00 - 3.5000e+00 -9.2214e+00 2.8415e-03 9.9716e-01 1.0928e-01 8.9072e-01 1.0000e-10 1.0000e-10 9.9609e-03 3.4955e+00 - 3.6000e+00 -9.2227e+00 2.7665e-03 9.9723e-01 1.0666e-01 8.9334e-01 1.0000e-10 1.0000e-10 9.9747e-03 3.5955e+00 - 3.7000e+00 -9.2239e+00 2.6954e-03 9.9730e-01 1.0418e-01 8.9582e-01 1.0000e-10 1.0000e-10 9.9878e-03 3.6955e+00 - 3.8000e+00 -9.2250e+00 2.6279e-03 9.9737e-01 1.0180e-01 8.9820e-01 1.0000e-10 1.0000e-10 1.0000e-02 3.7955e+00 - 3.9000e+00 -9.2261e+00 2.5636e-03 9.9744e-01 9.9531e-02 9.0047e-01 1.0000e-10 1.0000e-10 1.0012e-02 3.8955e+00 - 4.0000e+00 -9.2271e+00 2.5024e-03 9.9750e-01 9.7361e-02 9.0264e-01 1.0000e-10 1.0000e-10 1.0023e-02 3.9955e+00 - 4.1000e+00 -9.2281e+00 2.4441e-03 9.9756e-01 9.5284e-02 9.0472e-01 1.0000e-10 1.0000e-10 1.0034e-02 4.0954e+00 - 4.2000e+00 -9.2290e+00 2.3885e-03 9.9761e-01 9.3294e-02 9.0671e-01 1.0000e-10 1.0000e-10 1.0045e-02 4.1954e+00 - 4.3000e+00 -9.2299e+00 2.3353e-03 9.9766e-01 9.1385e-02 9.0861e-01 1.0000e-10 1.0000e-10 1.0055e-02 4.2954e+00 - 4.4000e+00 -9.2308e+00 2.2845e-03 9.9772e-01 8.9553e-02 9.1045e-01 1.0000e-10 1.0000e-10 1.0064e-02 4.3954e+00 - 4.5000e+00 -9.2316e+00 2.2358e-03 9.9776e-01 8.7794e-02 9.1221e-01 1.0000e-10 1.0000e-10 1.0073e-02 4.4954e+00 - 4.6000e+00 -9.2324e+00 2.1891e-03 9.9781e-01 8.6102e-02 9.1390e-01 1.0000e-10 1.0000e-10 1.0082e-02 4.5954e+00 - 4.7000e+00 -9.2332e+00 2.1444e-03 9.9786e-01 8.4474e-02 9.1553e-01 1.0000e-10 1.0000e-10 1.0090e-02 4.6954e+00 - 4.8000e+00 -9.2339e+00 2.1015e-03 9.9790e-01 8.2907e-02 9.1709e-01 1.0000e-10 1.0000e-10 1.0099e-02 4.7954e+00 - 4.9000e+00 -9.2346e+00 2.0602e-03 9.9794e-01 8.1397e-02 9.1860e-01 1.0000e-10 1.0000e-10 1.0106e-02 4.8954e+00 - 5.0000e+00 -9.2353e+00 2.0206e-03 9.9798e-01 7.9941e-02 9.2006e-01 1.0000e-10 1.0000e-10 1.0114e-02 4.9954e+00 - 5.1000e+00 -9.2359e+00 1.9824e-03 9.9802e-01 7.8536e-02 9.2146e-01 1.0000e-10 1.0000e-10 1.0121e-02 5.0954e+00 - 5.2000e+00 -9.2366e+00 1.9457e-03 9.9805e-01 7.7180e-02 9.2282e-01 1.0000e-10 1.0000e-10 1.0128e-02 5.1954e+00 - 5.3000e+00 -9.2372e+00 1.9102e-03 9.9809e-01 7.5870e-02 9.2413e-01 1.0000e-10 1.0000e-10 1.0135e-02 5.2954e+00 - 5.4000e+00 -9.2378e+00 1.8761e-03 9.9812e-01 7.4604e-02 9.2540e-01 1.0000e-10 1.0000e-10 1.0141e-02 5.3954e+00 - 5.5000e+00 -9.2383e+00 1.8432e-03 9.9816e-01 7.3380e-02 9.2662e-01 1.0000e-10 1.0000e-10 1.0148e-02 5.4954e+00 - 5.6000e+00 -9.2389e+00 1.8114e-03 9.9819e-01 7.2195e-02 9.2781e-01 1.0000e-10 1.0000e-10 1.0154e-02 5.5954e+00 - 5.7000e+00 -9.2394e+00 1.7807e-03 9.9822e-01 7.1047e-02 9.2895e-01 1.0000e-10 1.0000e-10 1.0160e-02 5.6954e+00 - 5.8000e+00 -9.2399e+00 1.7510e-03 9.9825e-01 6.9936e-02 9.3006e-01 1.0000e-10 1.0000e-10 1.0165e-02 5.7954e+00 - 5.9000e+00 -9.2404e+00 1.7222e-03 9.9828e-01 6.8859e-02 9.3114e-01 1.0000e-10 1.0000e-10 1.0171e-02 5.8954e+00 - 6.0000e+00 -9.2409e+00 1.6945e-03 9.9831e-01 6.7815e-02 9.3219e-01 1.0000e-10 1.0000e-10 1.0176e-02 5.9954e+00 + 1.0000e-05 -8.3356e+00 9.9996e-01 4.2174e-05 9.9905e-01 9.5081e-04 1.0000e-10 1.0000e-10 6.5452e-06 2.7605e-10 + 2.0000e-05 -8.3352e+00 9.9992e-01 8.4457e-05 9.9810e-01 1.9009e-03 1.0000e-10 1.0000e-10 1.3088e-05 1.1055e-09 + 3.0000e-05 -8.3348e+00 9.9987e-01 1.2685e-04 9.9715e-01 2.8504e-03 1.0000e-10 1.0000e-10 1.9629e-05 2.4903e-09 + 4.0000e-05 -8.3345e+00 9.9983e-01 1.6936e-04 9.9620e-01 3.7992e-03 1.0000e-10 1.0000e-10 2.6168e-05 4.4324e-09 + 5.0000e-05 -8.3341e+00 9.9979e-01 2.1197e-04 9.9525e-01 4.7473e-03 1.0000e-10 1.0000e-10 3.2705e-05 6.9339e-09 + 6.0000e-05 -8.3337e+00 9.9975e-01 2.5470e-04 9.9431e-01 5.6947e-03 1.0000e-10 1.0000e-10 3.9239e-05 9.9967e-09 + 7.0000e-05 -8.3333e+00 9.9970e-01 2.9754e-04 9.9336e-01 6.6414e-03 1.0000e-10 1.0000e-10 4.5772e-05 1.3623e-08 + 8.0000e-05 -8.3329e+00 9.9966e-01 3.4049e-04 9.9241e-01 7.5875e-03 1.0000e-10 1.0000e-10 5.2302e-05 1.7814e-08 + 9.0000e-05 -8.3325e+00 9.9962e-01 3.8355e-04 9.9147e-01 8.5329e-03 1.0000e-10 1.0000e-10 5.8831e-05 2.2573e-08 + 1.0000e-04 -8.3321e+00 9.9957e-01 4.2673e-04 9.9052e-01 9.4776e-03 1.0000e-10 1.0000e-10 6.5357e-05 2.7902e-08 + 1.1000e-04 -8.3317e+00 9.9953e-01 4.7002e-04 9.8958e-01 1.0422e-02 1.0000e-10 1.0000e-10 7.1881e-05 3.3801e-08 + 1.2000e-04 -8.3314e+00 9.9949e-01 5.1343e-04 9.8864e-01 1.1365e-02 1.0000e-10 1.0000e-10 7.8402e-05 4.0275e-08 + 1.3000e-04 -8.3310e+00 9.9944e-01 5.5695e-04 9.8769e-01 1.2308e-02 1.0000e-10 1.0000e-10 8.4922e-05 4.7324e-08 + 1.4000e-04 -8.3306e+00 9.9940e-01 6.0059e-04 9.8675e-01 1.3250e-02 1.0000e-10 1.0000e-10 9.1440e-05 5.4951e-08 + 1.5000e-04 -8.3302e+00 9.9936e-01 6.4434e-04 9.8581e-01 1.4191e-02 1.0000e-10 1.0000e-10 9.7955e-05 6.3157e-08 + 1.6000e-04 -8.3298e+00 9.9931e-01 6.8821e-04 9.8487e-01 1.5132e-02 1.0000e-10 1.0000e-10 1.0447e-04 7.1946e-08 + 1.7000e-04 -8.3294e+00 9.9927e-01 7.3220e-04 9.8393e-01 1.6072e-02 1.0000e-10 1.0000e-10 1.1098e-04 8.1319e-08 + 1.8000e-04 -8.3290e+00 9.9922e-01 7.7630e-04 9.8299e-01 1.7011e-02 1.0000e-10 1.0000e-10 1.1749e-04 9.1278e-08 + 1.9000e-04 -8.3286e+00 9.9918e-01 8.2052e-04 9.8205e-01 1.7950e-02 1.0000e-10 1.0000e-10 1.2400e-04 1.0183e-07 + 2.0000e-04 -8.3283e+00 9.9914e-01 8.6487e-04 9.8111e-01 1.8887e-02 1.0000e-10 1.0000e-10 1.3050e-04 1.1296e-07 + 2.1000e-04 -8.3279e+00 9.9909e-01 9.0932e-04 9.8018e-01 1.9825e-02 1.0000e-10 1.0000e-10 1.3700e-04 1.2469e-07 + 2.2000e-04 -8.3275e+00 9.9905e-01 9.5390e-04 9.7924e-01 2.0761e-02 1.0000e-10 1.0000e-10 1.4350e-04 1.3702e-07 + 2.3000e-04 -8.3271e+00 9.9900e-01 9.9860e-04 9.7830e-01 2.1697e-02 1.0000e-10 1.0000e-10 1.5000e-04 1.4994e-07 + 2.4000e-04 -8.3267e+00 9.9896e-01 1.0434e-03 9.7737e-01 2.2633e-02 1.0000e-10 1.0000e-10 1.5650e-04 1.6346e-07 + 2.5000e-04 -8.3263e+00 9.9891e-01 1.0884e-03 9.7643e-01 2.3567e-02 1.0000e-10 1.0000e-10 1.6299e-04 1.7759e-07 + 2.6000e-04 -8.3259e+00 9.9887e-01 1.1334e-03 9.7550e-01 2.4501e-02 1.0000e-10 1.0000e-10 1.6948e-04 1.9232e-07 + 2.7000e-04 -8.3255e+00 9.9882e-01 1.1786e-03 9.7457e-01 2.5434e-02 1.0000e-10 1.0000e-10 1.7597e-04 2.0765e-07 + 2.8000e-04 -8.3252e+00 9.9878e-01 1.2239e-03 9.7363e-01 2.6367e-02 1.0000e-10 1.0000e-10 1.8246e-04 2.2359e-07 + 2.9000e-04 -8.3248e+00 9.9873e-01 1.2693e-03 9.7270e-01 2.7299e-02 1.0000e-10 1.0000e-10 1.8895e-04 2.4014e-07 + 3.0000e-04 -8.3244e+00 9.9869e-01 1.3149e-03 9.7177e-01 2.8230e-02 1.0000e-10 1.0000e-10 1.9543e-04 2.5731e-07 + 3.1000e-04 -8.3240e+00 9.9864e-01 1.3606e-03 9.7084e-01 2.9160e-02 1.0000e-10 1.0000e-10 2.0191e-04 2.7509e-07 + 3.2000e-04 -8.3236e+00 9.9859e-01 1.4064e-03 9.6991e-01 3.0090e-02 1.0000e-10 1.0000e-10 2.0839e-04 2.9349e-07 + 3.3000e-04 -8.3232e+00 9.9855e-01 1.4523e-03 9.6898e-01 3.1019e-02 1.0000e-10 1.0000e-10 2.1487e-04 3.1251e-07 + 3.4000e-04 -8.3228e+00 9.9850e-01 1.4984e-03 9.6805e-01 3.1948e-02 1.0000e-10 1.0000e-10 2.2134e-04 3.3215e-07 + 3.5000e-04 -8.3224e+00 9.9846e-01 1.5445e-03 9.6712e-01 3.2876e-02 1.0000e-10 1.0000e-10 2.2782e-04 3.5242e-07 + 3.6000e-04 -8.3220e+00 9.9841e-01 1.5909e-03 9.6620e-01 3.3803e-02 1.0000e-10 1.0000e-10 2.3429e-04 3.7331e-07 + 3.7000e-04 -8.3217e+00 9.9836e-01 1.6373e-03 9.6527e-01 3.4729e-02 1.0000e-10 1.0000e-10 2.4075e-04 3.9483e-07 + 3.8000e-04 -8.3213e+00 9.9832e-01 1.6839e-03 9.6435e-01 3.5655e-02 1.0000e-10 1.0000e-10 2.4722e-04 4.1699e-07 + 3.9000e-04 -8.3209e+00 9.9827e-01 1.7305e-03 9.6342e-01 3.6580e-02 1.0000e-10 1.0000e-10 2.5368e-04 4.3977e-07 + 4.0000e-04 -8.3205e+00 9.9822e-01 1.7774e-03 9.6250e-01 3.7504e-02 1.0000e-10 1.0000e-10 2.6015e-04 4.6320e-07 + 4.1000e-04 -8.3201e+00 9.9818e-01 1.8243e-03 9.6157e-01 3.8428e-02 1.0000e-10 1.0000e-10 2.6661e-04 4.8726e-07 + 4.2000e-04 -8.3197e+00 9.9813e-01 1.8714e-03 9.6065e-01 3.9351e-02 1.0000e-10 1.0000e-10 2.7306e-04 5.1197e-07 + 4.3000e-04 -8.3193e+00 9.9808e-01 1.9186e-03 9.5973e-01 4.0274e-02 1.0000e-10 1.0000e-10 2.7952e-04 5.3732e-07 + 4.4000e-04 -8.3189e+00 9.9803e-01 1.9660e-03 9.5880e-01 4.1195e-02 1.0000e-10 1.0000e-10 2.8597e-04 5.6332e-07 + 4.5000e-04 -8.3185e+00 9.9799e-01 2.0134e-03 9.5788e-01 4.2117e-02 1.0000e-10 1.0000e-10 2.9242e-04 5.8997e-07 + 4.6000e-04 -8.3182e+00 9.9794e-01 2.0611e-03 9.5696e-01 4.3037e-02 1.0000e-10 1.0000e-10 2.9887e-04 6.1726e-07 + 4.7000e-04 -8.3178e+00 9.9789e-01 2.1088e-03 9.5604e-01 4.3957e-02 1.0000e-10 1.0000e-10 3.0532e-04 6.4522e-07 + 4.8000e-04 -8.3174e+00 9.9784e-01 2.1567e-03 9.5512e-01 4.4876e-02 1.0000e-10 1.0000e-10 3.1176e-04 6.7383e-07 + 4.9000e-04 -8.3170e+00 9.9780e-01 2.2047e-03 9.5421e-01 4.5794e-02 1.0000e-10 1.0000e-10 3.1821e-04 7.0310e-07 + 5.0000e-04 -8.3166e+00 9.9775e-01 2.2528e-03 9.5329e-01 4.6712e-02 1.0000e-10 1.0000e-10 3.2465e-04 7.3303e-07 + 5.1000e-04 -8.3162e+00 9.9770e-01 2.3011e-03 9.5237e-01 4.7629e-02 1.0000e-10 1.0000e-10 3.3108e-04 7.6362e-07 + 5.2000e-04 -8.3158e+00 9.9765e-01 2.3496e-03 9.5146e-01 4.8545e-02 1.0000e-10 1.0000e-10 3.3752e-04 7.9489e-07 + 5.3000e-04 -8.3154e+00 9.9760e-01 2.3981e-03 9.5054e-01 4.9461e-02 1.0000e-10 1.0000e-10 3.4395e-04 8.2682e-07 + 5.4000e-04 -8.3150e+00 9.9755e-01 2.4468e-03 9.4962e-01 5.0376e-02 1.0000e-10 1.0000e-10 3.5038e-04 8.5943e-07 + 5.5000e-04 -8.3146e+00 9.9750e-01 2.4956e-03 9.4871e-01 5.1290e-02 1.0000e-10 1.0000e-10 3.5681e-04 8.9271e-07 + 5.6000e-04 -8.3143e+00 9.9746e-01 2.5446e-03 9.4780e-01 5.2204e-02 1.0000e-10 1.0000e-10 3.6324e-04 9.2667e-07 + 5.7000e-04 -8.3139e+00 9.9741e-01 2.5937e-03 9.4688e-01 5.3117e-02 1.0000e-10 1.0000e-10 3.6967e-04 9.6131e-07 + 5.8000e-04 -8.3135e+00 9.9736e-01 2.6430e-03 9.4597e-01 5.4029e-02 1.0000e-10 1.0000e-10 3.7609e-04 9.9663e-07 + 5.9000e-04 -8.3131e+00 9.9731e-01 2.6924e-03 9.4506e-01 5.4940e-02 1.0000e-10 1.0000e-10 3.8251e-04 1.0326e-06 + 6.0000e-04 -8.3127e+00 9.9726e-01 2.7419e-03 9.4415e-01 5.5851e-02 1.0000e-10 1.0000e-10 3.8893e-04 1.0693e-06 + 6.1000e-04 -8.3123e+00 9.9721e-01 2.7916e-03 9.4324e-01 5.6762e-02 1.0000e-10 1.0000e-10 3.9534e-04 1.1067e-06 + 6.2000e-04 -8.3119e+00 9.9716e-01 2.8414e-03 9.4233e-01 5.7671e-02 1.0000e-10 1.0000e-10 4.0176e-04 1.1448e-06 + 6.3000e-04 -8.3115e+00 9.9711e-01 2.8914e-03 9.4142e-01 5.8580e-02 1.0000e-10 1.0000e-10 4.0817e-04 1.1836e-06 + 6.4000e-04 -8.3111e+00 9.9706e-01 2.9415e-03 9.4051e-01 5.9488e-02 1.0000e-10 1.0000e-10 4.1458e-04 1.2231e-06 + 6.5000e-04 -8.3107e+00 9.9701e-01 2.9918e-03 9.3960e-01 6.0396e-02 1.0000e-10 1.0000e-10 4.2099e-04 1.2633e-06 + 6.6000e-04 -8.3104e+00 9.9696e-01 3.0422e-03 9.3870e-01 6.1303e-02 1.0000e-10 1.0000e-10 4.2739e-04 1.3042e-06 + 6.7000e-04 -8.3100e+00 9.9691e-01 3.0927e-03 9.3779e-01 6.2209e-02 1.0000e-10 1.0000e-10 4.3379e-04 1.3458e-06 + 6.8000e-04 -8.3096e+00 9.9686e-01 3.1434e-03 9.3689e-01 6.3115e-02 1.0000e-10 1.0000e-10 4.4019e-04 1.3881e-06 + 6.9000e-04 -8.3092e+00 9.9681e-01 3.1943e-03 9.3598e-01 6.4019e-02 1.0000e-10 1.0000e-10 4.4659e-04 1.4311e-06 + 7.0000e-04 -8.3088e+00 9.9675e-01 3.2453e-03 9.3508e-01 6.4924e-02 1.0000e-10 1.0000e-10 4.5299e-04 1.4749e-06 + 7.1000e-04 -8.3084e+00 9.9670e-01 3.2964e-03 9.3417e-01 6.5827e-02 1.0000e-10 1.0000e-10 4.5938e-04 1.5193e-06 + 7.2000e-04 -8.3080e+00 9.9665e-01 3.3477e-03 9.3327e-01 6.6730e-02 1.0000e-10 1.0000e-10 4.6578e-04 1.5645e-06 + 7.3000e-04 -8.3076e+00 9.9660e-01 3.3992e-03 9.3237e-01 6.7632e-02 1.0000e-10 1.0000e-10 4.7217e-04 1.6105e-06 + 7.4000e-04 -8.3072e+00 9.9655e-01 3.4508e-03 9.3147e-01 6.8534e-02 1.0000e-10 1.0000e-10 4.7855e-04 1.6571e-06 + 7.5000e-04 -8.3068e+00 9.9650e-01 3.5025e-03 9.3057e-01 6.9434e-02 1.0000e-10 1.0000e-10 4.8494e-04 1.7045e-06 + 7.6000e-04 -8.3064e+00 9.9645e-01 3.5544e-03 9.2967e-01 7.0335e-02 1.0000e-10 1.0000e-10 4.9132e-04 1.7526e-06 + 7.7000e-04 -8.3061e+00 9.9639e-01 3.6065e-03 9.2877e-01 7.1234e-02 1.0000e-10 1.0000e-10 4.9770e-04 1.8015e-06 + 7.8000e-04 -8.3057e+00 9.9634e-01 3.6587e-03 9.2787e-01 7.2133e-02 1.0000e-10 1.0000e-10 5.0408e-04 1.8511e-06 + 7.9000e-04 -8.3053e+00 9.9629e-01 3.7111e-03 9.2697e-01 7.3031e-02 1.0000e-10 1.0000e-10 5.1046e-04 1.9014e-06 + 8.0000e-04 -8.3049e+00 9.9624e-01 3.7636e-03 9.2607e-01 7.3928e-02 1.0000e-10 1.0000e-10 5.1683e-04 1.9525e-06 + 8.1000e-04 -8.3045e+00 9.9618e-01 3.8163e-03 9.2517e-01 7.4825e-02 1.0000e-10 1.0000e-10 5.2320e-04 2.0044e-06 + 8.2000e-04 -8.3041e+00 9.9613e-01 3.8691e-03 9.2428e-01 7.5721e-02 1.0000e-10 1.0000e-10 5.2957e-04 2.0570e-06 + 8.3000e-04 -8.3037e+00 9.9608e-01 3.9221e-03 9.2338e-01 7.6617e-02 1.0000e-10 1.0000e-10 5.3594e-04 2.1103e-06 + 8.4000e-04 -8.3033e+00 9.9602e-01 3.9753e-03 9.2249e-01 7.7511e-02 1.0000e-10 1.0000e-10 5.4231e-04 2.1644e-06 + 8.5000e-04 -8.3029e+00 9.9597e-01 4.0286e-03 9.2159e-01 7.8406e-02 1.0000e-10 1.0000e-10 5.4867e-04 2.2193e-06 + 8.6000e-04 -8.3025e+00 9.9592e-01 4.0821e-03 9.2070e-01 7.9299e-02 1.0000e-10 1.0000e-10 5.5503e-04 2.2750e-06 + 8.7000e-04 -8.3021e+00 9.9586e-01 4.1358e-03 9.1981e-01 8.0192e-02 1.0000e-10 1.0000e-10 5.6139e-04 2.3314e-06 + 8.8000e-04 -8.3017e+00 9.9581e-01 4.1896e-03 9.1892e-01 8.1084e-02 1.0000e-10 1.0000e-10 5.6775e-04 2.3886e-06 + 8.9000e-04 -8.3014e+00 9.9576e-01 4.2435e-03 9.1802e-01 8.1975e-02 1.0000e-10 1.0000e-10 5.7410e-04 2.4466e-06 + 9.0000e-04 -8.3010e+00 9.9570e-01 4.2977e-03 9.1713e-01 8.2866e-02 1.0000e-10 1.0000e-10 5.8045e-04 2.5054e-06 + 9.1000e-04 -8.3006e+00 9.9565e-01 4.3520e-03 9.1624e-01 8.3756e-02 1.0000e-10 1.0000e-10 5.8680e-04 2.5649e-06 + 9.2000e-04 -8.3002e+00 9.9559e-01 4.4064e-03 9.1535e-01 8.4645e-02 1.0000e-10 1.0000e-10 5.9315e-04 2.6253e-06 + 9.3000e-04 -8.2998e+00 9.9554e-01 4.4611e-03 9.1447e-01 8.5534e-02 1.0000e-10 1.0000e-10 5.9950e-04 2.6864e-06 + 9.4000e-04 -8.2994e+00 9.9548e-01 4.5159e-03 9.1358e-01 8.6422e-02 1.0000e-10 1.0000e-10 6.0584e-04 2.7483e-06 + 9.5000e-04 -8.2990e+00 9.9543e-01 4.5708e-03 9.1269e-01 8.7309e-02 1.0000e-10 1.0000e-10 6.1218e-04 2.8110e-06 + 9.6000e-04 -8.2986e+00 9.9537e-01 4.6260e-03 9.1180e-01 8.8196e-02 1.0000e-10 1.0000e-10 6.1852e-04 2.8746e-06 + 9.7000e-04 -8.2982e+00 9.9532e-01 4.6813e-03 9.1092e-01 8.9082e-02 1.0000e-10 1.0000e-10 6.2485e-04 2.9389e-06 + 9.8000e-04 -8.2978e+00 9.9526e-01 4.7368e-03 9.1003e-01 8.9967e-02 1.0000e-10 1.0000e-10 6.3119e-04 3.0040e-06 + 9.9000e-04 -8.2974e+00 9.9521e-01 4.7924e-03 9.0915e-01 9.0852e-02 1.0000e-10 1.0000e-10 6.3752e-04 3.0700e-06 + 1.0000e-03 -8.2974e+00 9.8284e-01 1.7161e-02 9.0898e-01 9.1023e-02 6.4048e-04 9.4144e-06 6.3874e-04 1.1153e-05 + 1.0100e-03 -8.2974e+00 9.6795e-01 3.2055e-02 9.0898e-01 9.1023e-02 6.3881e-04 2.1081e-05 6.3874e-04 2.1153e-05 + 1.0200e-03 -8.2974e+00 9.5350e-01 4.6504e-02 9.0898e-01 9.1023e-02 6.3715e-04 3.2747e-05 6.3874e-04 3.1153e-05 + 1.0300e-03 -8.2974e+00 9.3947e-01 6.0528e-02 9.0898e-01 9.1023e-02 6.3548e-04 4.4413e-05 6.3874e-04 4.1153e-05 + 1.0400e-03 -8.2974e+00 9.2585e-01 7.4146e-02 9.0898e-01 9.1023e-02 6.3382e-04 5.6079e-05 6.3874e-04 5.1153e-05 + 1.0500e-03 -8.2974e+00 9.1263e-01 8.7374e-02 9.0898e-01 9.1023e-02 6.3215e-04 6.7745e-05 6.3874e-04 6.1153e-05 + 1.0600e-03 -8.2974e+00 8.9977e-01 1.0023e-01 9.0898e-01 9.1023e-02 6.3048e-04 7.9412e-05 6.3874e-04 7.1153e-05 + 1.0700e-03 -8.2974e+00 8.8727e-01 1.1273e-01 9.0898e-01 9.1023e-02 6.2882e-04 9.1078e-05 6.3874e-04 8.1153e-05 + 1.0800e-03 -8.2974e+00 8.7512e-01 1.2488e-01 9.0898e-01 9.1023e-02 6.2715e-04 1.0274e-04 6.3874e-04 9.1153e-05 + 1.0900e-03 -8.2974e+00 8.6329e-01 1.3671e-01 9.0898e-01 9.1023e-02 6.2549e-04 1.1441e-04 6.3874e-04 1.0115e-04 + 1.1000e-03 -8.2974e+00 8.5178e-01 1.4822e-01 9.0898e-01 9.1023e-02 6.2382e-04 1.2608e-04 6.3874e-04 1.1115e-04 + 1.1100e-03 -8.2974e+00 8.4057e-01 1.5943e-01 9.0898e-01 9.1023e-02 6.2215e-04 1.3774e-04 6.3874e-04 1.2115e-04 + 1.1200e-03 -8.2974e+00 8.2965e-01 1.7035e-01 9.0898e-01 9.1023e-02 6.2049e-04 1.4941e-04 6.3874e-04 1.3115e-04 + 1.1300e-03 -8.2974e+00 8.1901e-01 1.8099e-01 9.0898e-01 9.1023e-02 6.1882e-04 1.6108e-04 6.3874e-04 1.4115e-04 + 1.1400e-03 -8.2974e+00 8.0864e-01 1.9136e-01 9.0898e-01 9.1023e-02 6.1715e-04 1.7274e-04 6.3874e-04 1.5115e-04 + 1.1500e-03 -8.2974e+00 7.9853e-01 2.0147e-01 9.0898e-01 9.1023e-02 6.1549e-04 1.8441e-04 6.3874e-04 1.6115e-04 + 1.1600e-03 -8.2974e+00 7.8867e-01 2.1133e-01 9.0898e-01 9.1023e-02 6.1382e-04 1.9607e-04 6.3874e-04 1.7115e-04 + 1.1700e-03 -8.2974e+00 7.7905e-01 2.2095e-01 9.0898e-01 9.1023e-02 6.1216e-04 2.0774e-04 6.3874e-04 1.8115e-04 + 1.1800e-03 -8.2974e+00 7.6967e-01 2.3033e-01 9.0898e-01 9.1023e-02 6.1049e-04 2.1941e-04 6.3874e-04 1.9115e-04 + 1.1900e-03 -8.2974e+00 7.6050e-01 2.3950e-01 9.0898e-01 9.1023e-02 6.0882e-04 2.3107e-04 6.3874e-04 2.0115e-04 + 1.2000e-03 -8.2974e+00 7.5155e-01 2.4845e-01 9.0898e-01 9.1023e-02 6.0716e-04 2.4274e-04 6.3874e-04 2.1115e-04 + 1.2100e-03 -8.2974e+00 7.4281e-01 2.5719e-01 9.0898e-01 9.1023e-02 6.0549e-04 2.5440e-04 6.3874e-04 2.2115e-04 + 1.2200e-03 -8.2974e+00 7.3428e-01 2.6572e-01 9.0898e-01 9.1023e-02 6.0382e-04 2.6607e-04 6.3874e-04 2.3115e-04 + 1.2300e-03 -8.2974e+00 7.2593e-01 2.7407e-01 9.0898e-01 9.1023e-02 6.0216e-04 2.7774e-04 6.3874e-04 2.4115e-04 + 1.2400e-03 -8.2974e+00 7.1777e-01 2.8223e-01 9.0898e-01 9.1023e-02 6.0049e-04 2.8940e-04 6.3874e-04 2.5115e-04 + 1.2500e-03 -8.2974e+00 7.0980e-01 2.9020e-01 9.0898e-01 9.1023e-02 5.9883e-04 3.0107e-04 6.3874e-04 2.6115e-04 + 1.2600e-03 -8.2974e+00 7.0200e-01 2.9800e-01 9.0898e-01 9.1023e-02 5.9716e-04 3.1274e-04 6.3874e-04 2.7115e-04 + 1.2700e-03 -8.2974e+00 6.9436e-01 3.0564e-01 9.0898e-01 9.1023e-02 5.9549e-04 3.2440e-04 6.3874e-04 2.8115e-04 + 1.2800e-03 -8.2974e+00 6.8690e-01 3.1310e-01 9.0898e-01 9.1023e-02 5.9383e-04 3.3607e-04 6.3874e-04 2.9115e-04 + 1.2900e-03 -8.2974e+00 6.7959e-01 3.2041e-01 9.0898e-01 9.1023e-02 5.9216e-04 3.4773e-04 6.3874e-04 3.0115e-04 + 1.3000e-03 -8.2974e+00 6.7243e-01 3.2757e-01 9.0898e-01 9.1023e-02 5.9049e-04 3.5940e-04 6.3874e-04 3.1115e-04 + 1.3100e-03 -8.2974e+00 6.6543e-01 3.3457e-01 9.0898e-01 9.1023e-02 5.8883e-04 3.7107e-04 6.3874e-04 3.2115e-04 + 1.3200e-03 -8.2974e+00 6.5857e-01 3.4143e-01 9.0898e-01 9.1023e-02 5.8716e-04 3.8273e-04 6.3874e-04 3.3115e-04 + 1.3300e-03 -8.2974e+00 6.5185e-01 3.4815e-01 9.0898e-01 9.1023e-02 5.8550e-04 3.9440e-04 6.3874e-04 3.4115e-04 + 1.3400e-03 -8.2974e+00 6.4526e-01 3.5474e-01 9.0898e-01 9.1023e-02 5.8383e-04 4.0607e-04 6.3874e-04 3.5115e-04 + 1.3500e-03 -8.2974e+00 6.3881e-01 3.6119e-01 9.0898e-01 9.1023e-02 5.8216e-04 4.1773e-04 6.3874e-04 3.6115e-04 + 1.3600e-03 -8.2974e+00 6.3248e-01 3.6752e-01 9.0898e-01 9.1023e-02 5.8050e-04 4.2940e-04 6.3874e-04 3.7115e-04 + 1.3700e-03 -8.2974e+00 6.2628e-01 3.7372e-01 9.0898e-01 9.1023e-02 5.7883e-04 4.4106e-04 6.3874e-04 3.8115e-04 + 1.3800e-03 -8.2974e+00 6.2020e-01 3.7980e-01 9.0898e-01 9.1023e-02 5.7717e-04 4.5273e-04 6.3874e-04 3.9115e-04 + 1.3900e-03 -8.2974e+00 6.1424e-01 3.8576e-01 9.0898e-01 9.1023e-02 5.7550e-04 4.6440e-04 6.3874e-04 4.0115e-04 + 1.4000e-03 -8.2974e+00 6.0839e-01 3.9161e-01 9.0898e-01 9.1023e-02 5.7383e-04 4.7606e-04 6.3874e-04 4.1115e-04 + 1.4100e-03 -8.2974e+00 6.0265e-01 3.9735e-01 9.0898e-01 9.1023e-02 5.7217e-04 4.8773e-04 6.3874e-04 4.2115e-04 + 1.4200e-03 -8.2974e+00 5.9701e-01 4.0299e-01 9.0898e-01 9.1023e-02 5.7050e-04 4.9939e-04 6.3874e-04 4.3115e-04 + 1.4300e-03 -8.2974e+00 5.9149e-01 4.0851e-01 9.0898e-01 9.1023e-02 5.6883e-04 5.1106e-04 6.3874e-04 4.4115e-04 + 1.4400e-03 -8.2974e+00 5.8606e-01 4.1394e-01 9.0898e-01 9.1023e-02 5.6717e-04 5.2273e-04 6.3874e-04 4.5115e-04 + 1.4500e-03 -8.2974e+00 5.8073e-01 4.1927e-01 9.0898e-01 9.1023e-02 5.6550e-04 5.3439e-04 6.3874e-04 4.6115e-04 + 1.4600e-03 -8.2974e+00 5.7550e-01 4.2450e-01 9.0898e-01 9.1023e-02 5.6384e-04 5.4606e-04 6.3874e-04 4.7115e-04 + 1.4700e-03 -8.2974e+00 5.7036e-01 4.2964e-01 9.0898e-01 9.1023e-02 5.6217e-04 5.5773e-04 6.3874e-04 4.8115e-04 + 1.4800e-03 -8.2974e+00 5.6531e-01 4.3469e-01 9.0898e-01 9.1023e-02 5.6050e-04 5.6939e-04 6.3874e-04 4.9115e-04 + 1.4900e-03 -8.2974e+00 5.6035e-01 4.3965e-01 9.0898e-01 9.1023e-02 5.5884e-04 5.8106e-04 6.3874e-04 5.0115e-04 + 1.5000e-03 -8.2974e+00 5.5548e-01 4.4452e-01 9.0898e-01 9.1023e-02 5.5717e-04 5.9272e-04 6.3874e-04 5.1115e-04 + 1.5100e-03 -8.2974e+00 5.5069e-01 4.4931e-01 9.0898e-01 9.1023e-02 5.5550e-04 6.0439e-04 6.3874e-04 5.2115e-04 + 1.5200e-03 -8.2974e+00 5.4598e-01 4.5402e-01 9.0898e-01 9.1023e-02 5.5384e-04 6.1606e-04 6.3874e-04 5.3115e-04 + 1.5300e-03 -8.2974e+00 5.4136e-01 4.5864e-01 9.0898e-01 9.1023e-02 5.5217e-04 6.2772e-04 6.3874e-04 5.4115e-04 + 1.5400e-03 -8.2974e+00 5.3681e-01 4.6319e-01 9.0898e-01 9.1023e-02 5.5051e-04 6.3939e-04 6.3874e-04 5.5115e-04 + 1.5500e-03 -8.2974e+00 5.3233e-01 4.6767e-01 9.0898e-01 9.1023e-02 5.4884e-04 6.5106e-04 6.3874e-04 5.6115e-04 + 1.5600e-03 -8.2974e+00 5.2793e-01 4.7207e-01 9.0898e-01 9.1023e-02 5.4717e-04 6.6272e-04 6.3874e-04 5.7115e-04 + 1.5700e-03 -8.2974e+00 5.2360e-01 4.7640e-01 9.0898e-01 9.1023e-02 5.4551e-04 6.7439e-04 6.3874e-04 5.8115e-04 + 1.5800e-03 -8.2974e+00 5.1935e-01 4.8065e-01 9.0898e-01 9.1023e-02 5.4384e-04 6.8605e-04 6.3874e-04 5.9115e-04 + 1.5900e-03 -8.2974e+00 5.1516e-01 4.8484e-01 9.0898e-01 9.1023e-02 5.4218e-04 6.9772e-04 6.3874e-04 6.0115e-04 + 1.6000e-03 -8.2974e+00 5.1104e-01 4.8896e-01 9.0898e-01 9.1023e-02 5.4051e-04 7.0939e-04 6.3874e-04 6.1115e-04 + 1.6100e-03 -8.2974e+00 5.0698e-01 4.9302e-01 9.0898e-01 9.1023e-02 5.3884e-04 7.2105e-04 6.3874e-04 6.2115e-04 + 1.6200e-03 -8.2974e+00 5.0299e-01 4.9701e-01 9.0898e-01 9.1023e-02 5.3718e-04 7.3272e-04 6.3874e-04 6.3115e-04 + 1.6300e-03 -8.2974e+00 4.9906e-01 5.0094e-01 9.0898e-01 9.1023e-02 5.3551e-04 7.4439e-04 6.3874e-04 6.4115e-04 + 1.6400e-03 -8.2974e+00 4.9519e-01 5.0481e-01 9.0898e-01 9.1023e-02 5.3384e-04 7.5605e-04 6.3874e-04 6.5115e-04 + 1.6500e-03 -8.2974e+00 4.9138e-01 5.0862e-01 9.0898e-01 9.1023e-02 5.3218e-04 7.6772e-04 6.3874e-04 6.6115e-04 + 1.6600e-03 -8.2974e+00 4.8763e-01 5.1237e-01 9.0898e-01 9.1023e-02 5.3051e-04 7.7938e-04 6.3874e-04 6.7115e-04 + 1.6700e-03 -8.2974e+00 4.8393e-01 5.1607e-01 9.0898e-01 9.1023e-02 5.2885e-04 7.9105e-04 6.3874e-04 6.8115e-04 + 1.6800e-03 -8.2974e+00 4.8030e-01 5.1970e-01 9.0898e-01 9.1023e-02 5.2718e-04 8.0272e-04 6.3874e-04 6.9115e-04 + 1.6900e-03 -8.2974e+00 4.7671e-01 5.2329e-01 9.0898e-01 9.1023e-02 5.2551e-04 8.1438e-04 6.3874e-04 7.0115e-04 + 1.7000e-03 -8.2974e+00 4.7318e-01 5.2682e-01 9.0898e-01 9.1023e-02 5.2385e-04 8.2605e-04 6.3874e-04 7.1115e-04 + 1.7100e-03 -8.2974e+00 4.6970e-01 5.3030e-01 9.0898e-01 9.1023e-02 5.2218e-04 8.3771e-04 6.3874e-04 7.2115e-04 + 1.7200e-03 -8.2974e+00 4.6627e-01 5.3373e-01 9.0898e-01 9.1023e-02 5.2051e-04 8.4938e-04 6.3874e-04 7.3115e-04 + 1.7300e-03 -8.2974e+00 4.6289e-01 5.3711e-01 9.0898e-01 9.1023e-02 5.1885e-04 8.6105e-04 6.3874e-04 7.4115e-04 + 1.7400e-03 -8.2974e+00 4.5956e-01 5.4044e-01 9.0898e-01 9.1023e-02 5.1718e-04 8.7271e-04 6.3874e-04 7.5115e-04 + 1.7500e-03 -8.2974e+00 4.5628e-01 5.4372e-01 9.0898e-01 9.1023e-02 5.1552e-04 8.8438e-04 6.3874e-04 7.6115e-04 + 1.7600e-03 -8.2974e+00 4.5304e-01 5.4696e-01 9.0898e-01 9.1023e-02 5.1385e-04 8.9605e-04 6.3874e-04 7.7115e-04 + 1.7700e-03 -8.2974e+00 4.4985e-01 5.5015e-01 9.0898e-01 9.1023e-02 5.1218e-04 9.0771e-04 6.3874e-04 7.8115e-04 + 1.7800e-03 -8.2974e+00 4.4671e-01 5.5329e-01 9.0898e-01 9.1023e-02 5.1052e-04 9.1938e-04 6.3874e-04 7.9115e-04 + 1.7900e-03 -8.2974e+00 4.4360e-01 5.5640e-01 9.0898e-01 9.1023e-02 5.0885e-04 9.3104e-04 6.3874e-04 8.0115e-04 + 1.8000e-03 -8.2974e+00 4.4054e-01 5.5946e-01 9.0898e-01 9.1023e-02 5.0718e-04 9.4271e-04 6.3874e-04 8.1115e-04 + 1.8100e-03 -8.2974e+00 4.3753e-01 5.6247e-01 9.0898e-01 9.1023e-02 5.0552e-04 9.5438e-04 6.3874e-04 8.2115e-04 + 1.8200e-03 -8.2974e+00 4.3455e-01 5.6545e-01 9.0898e-01 9.1023e-02 5.0385e-04 9.6604e-04 6.3874e-04 8.3115e-04 + 1.8300e-03 -8.2974e+00 4.3161e-01 5.6839e-01 9.0898e-01 9.1023e-02 5.0219e-04 9.7771e-04 6.3874e-04 8.4115e-04 + 1.8400e-03 -8.2974e+00 4.2872e-01 5.7128e-01 9.0898e-01 9.1023e-02 5.0052e-04 9.8938e-04 6.3874e-04 8.5115e-04 + 1.8500e-03 -8.2974e+00 4.2586e-01 5.7414e-01 9.0898e-01 9.1023e-02 4.9885e-04 1.0010e-03 6.3874e-04 8.6115e-04 + 1.8600e-03 -8.2974e+00 4.2304e-01 5.7696e-01 9.0898e-01 9.1023e-02 4.9719e-04 1.0127e-03 6.3874e-04 8.7115e-04 + 1.8700e-03 -8.2974e+00 4.2025e-01 5.7975e-01 9.0898e-01 9.1023e-02 4.9552e-04 1.0244e-03 6.3874e-04 8.8115e-04 + 1.8800e-03 -8.2974e+00 4.1751e-01 5.8249e-01 9.0898e-01 9.1023e-02 4.9386e-04 1.0360e-03 6.3874e-04 8.9115e-04 + 1.8900e-03 -8.2974e+00 4.1480e-01 5.8520e-01 9.0898e-01 9.1023e-02 4.9219e-04 1.0477e-03 6.3874e-04 9.0115e-04 + 1.9000e-03 -8.2974e+00 4.1212e-01 5.8788e-01 9.0898e-01 9.1023e-02 4.9052e-04 1.0594e-03 6.3874e-04 9.1115e-04 + 1.9100e-03 -8.2974e+00 4.0948e-01 5.9052e-01 9.0898e-01 9.1023e-02 4.8886e-04 1.0710e-03 6.3874e-04 9.2115e-04 + 1.9200e-03 -8.2974e+00 4.0687e-01 5.9313e-01 9.0898e-01 9.1023e-02 4.8719e-04 1.0827e-03 6.3874e-04 9.3115e-04 + 1.9300e-03 -8.2974e+00 4.0429e-01 5.9571e-01 9.0898e-01 9.1023e-02 4.8552e-04 1.0944e-03 6.3874e-04 9.4115e-04 + 1.9400e-03 -8.2974e+00 4.0175e-01 5.9825e-01 9.0898e-01 9.1023e-02 4.8386e-04 1.1060e-03 6.3874e-04 9.5115e-04 + 1.9500e-03 -8.2974e+00 3.9924e-01 6.0076e-01 9.0898e-01 9.1023e-02 4.8219e-04 1.1177e-03 6.3874e-04 9.6115e-04 + 1.9600e-03 -8.2974e+00 3.9676e-01 6.0324e-01 9.0898e-01 9.1023e-02 4.8053e-04 1.1294e-03 6.3874e-04 9.7115e-04 + 1.9700e-03 -8.2974e+00 3.9431e-01 6.0569e-01 9.0898e-01 9.1023e-02 4.7886e-04 1.1410e-03 6.3874e-04 9.8115e-04 + 1.9800e-03 -8.2974e+00 3.9189e-01 6.0811e-01 9.0898e-01 9.1023e-02 4.7719e-04 1.1527e-03 6.3874e-04 9.9115e-04 + 1.9900e-03 -8.2974e+00 3.8950e-01 6.1050e-01 9.0898e-01 9.1023e-02 4.7553e-04 1.1644e-03 6.3874e-04 1.0012e-03 + 2.0000e-03 -8.2974e+00 3.8714e-01 6.1286e-01 9.0898e-01 9.1023e-02 4.7386e-04 1.1760e-03 6.3874e-04 1.0112e-03 + 2.0100e-03 -8.2974e+00 3.8481e-01 6.1519e-01 9.0898e-01 9.1023e-02 4.7219e-04 1.1877e-03 6.3874e-04 1.0212e-03 + 2.0200e-03 -8.2974e+00 3.8250e-01 6.1750e-01 9.0898e-01 9.1023e-02 4.7053e-04 1.1994e-03 6.3874e-04 1.0312e-03 + 2.0300e-03 -8.2974e+00 3.8023e-01 6.1977e-01 9.0898e-01 9.1023e-02 4.6886e-04 1.2110e-03 6.3874e-04 1.0412e-03 + 2.0400e-03 -8.2974e+00 3.7798e-01 6.2202e-01 9.0898e-01 9.1023e-02 4.6720e-04 1.2227e-03 6.3874e-04 1.0512e-03 + 2.0500e-03 -8.2974e+00 3.7575e-01 6.2425e-01 9.0898e-01 9.1023e-02 4.6553e-04 1.2344e-03 6.3874e-04 1.0612e-03 + 2.0600e-03 -8.2974e+00 3.7356e-01 6.2644e-01 9.0898e-01 9.1023e-02 4.6386e-04 1.2460e-03 6.3874e-04 1.0712e-03 + 2.0700e-03 -8.2974e+00 3.7138e-01 6.2862e-01 9.0898e-01 9.1023e-02 4.6220e-04 1.2577e-03 6.3874e-04 1.0812e-03 + 2.0800e-03 -8.2974e+00 3.6924e-01 6.3076e-01 9.0898e-01 9.1023e-02 4.6053e-04 1.2694e-03 6.3874e-04 1.0912e-03 + 2.0900e-03 -8.2974e+00 3.6712e-01 6.3288e-01 9.0898e-01 9.1023e-02 4.5887e-04 1.2810e-03 6.3874e-04 1.1012e-03 + 2.1000e-03 -8.2974e+00 3.6502e-01 6.3498e-01 9.0898e-01 9.1023e-02 4.5720e-04 1.2927e-03 6.3874e-04 1.1112e-03 + 2.1100e-03 -8.2974e+00 3.6294e-01 6.3706e-01 9.0898e-01 9.1023e-02 4.5553e-04 1.3044e-03 6.3874e-04 1.1212e-03 + 2.1200e-03 -8.2974e+00 3.6089e-01 6.3911e-01 9.0898e-01 9.1023e-02 4.5387e-04 1.3160e-03 6.3874e-04 1.1312e-03 + 2.1300e-03 -8.2974e+00 3.5887e-01 6.4113e-01 9.0898e-01 9.1023e-02 4.5220e-04 1.3277e-03 6.3874e-04 1.1412e-03 + 2.1400e-03 -8.2974e+00 3.5686e-01 6.4314e-01 9.0898e-01 9.1023e-02 4.5053e-04 1.3394e-03 6.3874e-04 1.1512e-03 + 2.1500e-03 -8.2974e+00 3.5488e-01 6.4512e-01 9.0898e-01 9.1023e-02 4.4887e-04 1.3510e-03 6.3874e-04 1.1612e-03 + 2.1600e-03 -8.2974e+00 3.5292e-01 6.4708e-01 9.0898e-01 9.1023e-02 4.4720e-04 1.3627e-03 6.3874e-04 1.1712e-03 + 2.1700e-03 -8.2974e+00 3.5098e-01 6.4902e-01 9.0898e-01 9.1023e-02 4.4554e-04 1.3744e-03 6.3874e-04 1.1812e-03 + 2.1800e-03 -8.2974e+00 3.4906e-01 6.5094e-01 9.0898e-01 9.1023e-02 4.4387e-04 1.3860e-03 6.3874e-04 1.1912e-03 + 2.1900e-03 -8.2974e+00 3.4716e-01 6.5284e-01 9.0898e-01 9.1023e-02 4.4220e-04 1.3977e-03 6.3874e-04 1.2012e-03 + 2.2000e-03 -8.2974e+00 3.4529e-01 6.5471e-01 9.0898e-01 9.1023e-02 4.4054e-04 1.4094e-03 6.3874e-04 1.2112e-03 + 2.2100e-03 -8.2974e+00 3.4343e-01 6.5657e-01 9.0898e-01 9.1023e-02 4.3887e-04 1.4210e-03 6.3874e-04 1.2212e-03 + 2.2200e-03 -8.2974e+00 3.4159e-01 6.5841e-01 9.0898e-01 9.1023e-02 4.3720e-04 1.4327e-03 6.3874e-04 1.2312e-03 + 2.2300e-03 -8.2974e+00 3.3978e-01 6.6022e-01 9.0898e-01 9.1023e-02 4.3554e-04 1.4444e-03 6.3874e-04 1.2412e-03 + 2.2400e-03 -8.2974e+00 3.3798e-01 6.6202e-01 9.0898e-01 9.1023e-02 4.3387e-04 1.4560e-03 6.3874e-04 1.2512e-03 + 2.2500e-03 -8.2974e+00 3.3620e-01 6.6380e-01 9.0898e-01 9.1023e-02 4.3221e-04 1.4677e-03 6.3874e-04 1.2612e-03 + 2.2600e-03 -8.2974e+00 3.3444e-01 6.6556e-01 9.0898e-01 9.1023e-02 4.3054e-04 1.4794e-03 6.3874e-04 1.2712e-03 + 2.2700e-03 -8.2974e+00 3.3270e-01 6.6730e-01 9.0898e-01 9.1023e-02 4.2887e-04 1.4910e-03 6.3874e-04 1.2812e-03 + 2.2800e-03 -8.2974e+00 3.3097e-01 6.6903e-01 9.0898e-01 9.1023e-02 4.2721e-04 1.5027e-03 6.3874e-04 1.2912e-03 + 2.2900e-03 -8.2974e+00 3.2927e-01 6.7073e-01 9.0898e-01 9.1023e-02 4.2554e-04 1.5144e-03 6.3874e-04 1.3012e-03 + 2.3000e-03 -8.2974e+00 3.2758e-01 6.7242e-01 9.0898e-01 9.1023e-02 4.2387e-04 1.5260e-03 6.3874e-04 1.3112e-03 + 2.3100e-03 -8.2974e+00 3.2591e-01 6.7409e-01 9.0898e-01 9.1023e-02 4.2221e-04 1.5377e-03 6.3874e-04 1.3212e-03 + 2.3200e-03 -8.2974e+00 3.2425e-01 6.7575e-01 9.0898e-01 9.1023e-02 4.2054e-04 1.5494e-03 6.3874e-04 1.3312e-03 + 2.3300e-03 -8.2974e+00 3.2261e-01 6.7739e-01 9.0898e-01 9.1023e-02 4.1888e-04 1.5610e-03 6.3874e-04 1.3412e-03 + 2.3400e-03 -8.2974e+00 3.2099e-01 6.7901e-01 9.0898e-01 9.1023e-02 4.1721e-04 1.5727e-03 6.3874e-04 1.3512e-03 + 2.3500e-03 -8.2974e+00 3.1939e-01 6.8061e-01 9.0898e-01 9.1023e-02 4.1554e-04 1.5844e-03 6.3874e-04 1.3612e-03 + 2.3600e-03 -8.2974e+00 3.1780e-01 6.8220e-01 9.0898e-01 9.1023e-02 4.1388e-04 1.5960e-03 6.3874e-04 1.3712e-03 + 2.3700e-03 -8.2974e+00 3.1623e-01 6.8377e-01 9.0898e-01 9.1023e-02 4.1221e-04 1.6077e-03 6.3874e-04 1.3812e-03 + 2.3800e-03 -8.2974e+00 3.1467e-01 6.8533e-01 9.0898e-01 9.1023e-02 4.1055e-04 1.6194e-03 6.3874e-04 1.3912e-03 + 2.3900e-03 -8.2974e+00 3.1313e-01 6.8687e-01 9.0898e-01 9.1023e-02 4.0888e-04 1.6310e-03 6.3874e-04 1.4012e-03 + 2.4000e-03 -8.2974e+00 3.1160e-01 6.8840e-01 9.0898e-01 9.1023e-02 4.0721e-04 1.6427e-03 6.3874e-04 1.4112e-03 + 2.4100e-03 -8.2974e+00 3.1009e-01 6.8991e-01 9.0898e-01 9.1023e-02 4.0555e-04 1.6543e-03 6.3874e-04 1.4212e-03 + 2.4200e-03 -8.2974e+00 3.0859e-01 6.9141e-01 9.0898e-01 9.1023e-02 4.0388e-04 1.6660e-03 6.3874e-04 1.4312e-03 + 2.4300e-03 -8.2974e+00 3.0710e-01 6.9290e-01 9.0898e-01 9.1023e-02 4.0221e-04 1.6777e-03 6.3874e-04 1.4412e-03 + 2.4400e-03 -8.2974e+00 3.0563e-01 6.9437e-01 9.0898e-01 9.1023e-02 4.0055e-04 1.6893e-03 6.3874e-04 1.4512e-03 + 2.4500e-03 -8.2974e+00 3.0418e-01 6.9582e-01 9.0898e-01 9.1023e-02 3.9888e-04 1.7010e-03 6.3874e-04 1.4612e-03 + 2.4600e-03 -8.2974e+00 3.0274e-01 6.9726e-01 9.0898e-01 9.1023e-02 3.9722e-04 1.7127e-03 6.3874e-04 1.4712e-03 + 2.4700e-03 -8.2974e+00 3.0131e-01 6.9869e-01 9.0898e-01 9.1023e-02 3.9555e-04 1.7243e-03 6.3874e-04 1.4812e-03 + 2.4800e-03 -8.2974e+00 2.9989e-01 7.0011e-01 9.0898e-01 9.1023e-02 3.9388e-04 1.7360e-03 6.3874e-04 1.4912e-03 + 2.4900e-03 -8.2974e+00 2.9849e-01 7.0151e-01 9.0898e-01 9.1023e-02 3.9222e-04 1.7477e-03 6.3874e-04 1.5012e-03 + 2.5000e-03 -8.2974e+00 2.9710e-01 7.0290e-01 9.0898e-01 9.1023e-02 3.9055e-04 1.7593e-03 6.3874e-04 1.5112e-03 + 2.5100e-03 -8.2974e+00 2.9573e-01 7.0427e-01 9.0898e-01 9.1023e-02 3.8888e-04 1.7710e-03 6.3874e-04 1.5212e-03 + 2.5200e-03 -8.2974e+00 2.9437e-01 7.0563e-01 9.0898e-01 9.1023e-02 3.8722e-04 1.7827e-03 6.3874e-04 1.5312e-03 + 2.5300e-03 -8.2974e+00 2.9302e-01 7.0698e-01 9.0898e-01 9.1023e-02 3.8555e-04 1.7943e-03 6.3874e-04 1.5412e-03 + 2.5400e-03 -8.2974e+00 2.9168e-01 7.0832e-01 9.0898e-01 9.1023e-02 3.8389e-04 1.8060e-03 6.3874e-04 1.5512e-03 + 2.5500e-03 -8.2974e+00 2.9035e-01 7.0965e-01 9.0898e-01 9.1023e-02 3.8222e-04 1.8177e-03 6.3874e-04 1.5612e-03 + 2.5600e-03 -8.2974e+00 2.8904e-01 7.1096e-01 9.0898e-01 9.1023e-02 3.8055e-04 1.8293e-03 6.3874e-04 1.5712e-03 + 2.5700e-03 -8.2974e+00 2.8774e-01 7.1226e-01 9.0898e-01 9.1023e-02 3.7889e-04 1.8410e-03 6.3874e-04 1.5812e-03 + 2.5800e-03 -8.2974e+00 2.8645e-01 7.1355e-01 9.0898e-01 9.1023e-02 3.7722e-04 1.8527e-03 6.3874e-04 1.5912e-03 + 2.5900e-03 -8.2974e+00 2.8517e-01 7.1483e-01 9.0898e-01 9.1023e-02 3.7555e-04 1.8643e-03 6.3874e-04 1.6012e-03 + 2.6000e-03 -8.2974e+00 2.8390e-01 7.1610e-01 9.0898e-01 9.1023e-02 3.7389e-04 1.8760e-03 6.3874e-04 1.6112e-03 + 2.6100e-03 -8.2974e+00 2.8264e-01 7.1736e-01 9.0898e-01 9.1023e-02 3.7222e-04 1.8877e-03 6.3874e-04 1.6212e-03 + 2.6200e-03 -8.2974e+00 2.8140e-01 7.1860e-01 9.0898e-01 9.1023e-02 3.7056e-04 1.8993e-03 6.3874e-04 1.6312e-03 + 2.6300e-03 -8.2974e+00 2.8016e-01 7.1984e-01 9.0898e-01 9.1023e-02 3.6889e-04 1.9110e-03 6.3874e-04 1.6412e-03 + 2.6400e-03 -8.2974e+00 2.7894e-01 7.2106e-01 9.0898e-01 9.1023e-02 3.6722e-04 1.9227e-03 6.3874e-04 1.6512e-03 + 2.6500e-03 -8.2974e+00 2.7773e-01 7.2227e-01 9.0898e-01 9.1023e-02 3.6556e-04 1.9343e-03 6.3874e-04 1.6612e-03 + 2.6600e-03 -8.2974e+00 2.7652e-01 7.2348e-01 9.0898e-01 9.1023e-02 3.6389e-04 1.9460e-03 6.3874e-04 1.6712e-03 + 2.6700e-03 -8.2974e+00 2.7533e-01 7.2467e-01 9.0898e-01 9.1023e-02 3.6223e-04 1.9577e-03 6.3874e-04 1.6812e-03 + 2.6800e-03 -8.2974e+00 2.7415e-01 7.2585e-01 9.0898e-01 9.1023e-02 3.6056e-04 1.9693e-03 6.3874e-04 1.6912e-03 + 2.6900e-03 -8.2974e+00 2.7298e-01 7.2702e-01 9.0898e-01 9.1023e-02 3.5889e-04 1.9810e-03 6.3874e-04 1.7012e-03 + 2.7000e-03 -8.2974e+00 2.7182e-01 7.2818e-01 9.0898e-01 9.1023e-02 3.5723e-04 1.9927e-03 6.3874e-04 1.7112e-03 + 2.7100e-03 -8.2974e+00 2.7067e-01 7.2933e-01 9.0898e-01 9.1023e-02 3.5556e-04 2.0043e-03 6.3874e-04 1.7212e-03 + 2.7200e-03 -8.2974e+00 2.6952e-01 7.3048e-01 9.0898e-01 9.1023e-02 3.5389e-04 2.0160e-03 6.3874e-04 1.7312e-03 + 2.7300e-03 -8.2974e+00 2.6839e-01 7.3161e-01 9.0898e-01 9.1023e-02 3.5223e-04 2.0277e-03 6.3874e-04 1.7412e-03 + 2.7400e-03 -8.2974e+00 2.6727e-01 7.3273e-01 9.0898e-01 9.1023e-02 3.5056e-04 2.0393e-03 6.3874e-04 1.7512e-03 + 2.7500e-03 -8.2974e+00 2.6615e-01 7.3385e-01 9.0898e-01 9.1023e-02 3.4890e-04 2.0510e-03 6.3874e-04 1.7612e-03 + 2.7600e-03 -8.2974e+00 2.6505e-01 7.3495e-01 9.0898e-01 9.1023e-02 3.4723e-04 2.0627e-03 6.3874e-04 1.7712e-03 + 2.7700e-03 -8.2974e+00 2.6395e-01 7.3605e-01 9.0898e-01 9.1023e-02 3.4556e-04 2.0743e-03 6.3874e-04 1.7812e-03 + 2.7800e-03 -8.2974e+00 2.6287e-01 7.3713e-01 9.0898e-01 9.1023e-02 3.4390e-04 2.0860e-03 6.3874e-04 1.7912e-03 + 2.7900e-03 -8.2974e+00 2.6179e-01 7.3821e-01 9.0898e-01 9.1023e-02 3.4223e-04 2.0977e-03 6.3874e-04 1.8012e-03 + 2.8000e-03 -8.2974e+00 2.6072e-01 7.3928e-01 9.0898e-01 9.1023e-02 3.4056e-04 2.1093e-03 6.3874e-04 1.8112e-03 + 2.8100e-03 -8.2974e+00 2.5966e-01 7.4034e-01 9.0898e-01 9.1023e-02 3.3890e-04 2.1210e-03 6.3874e-04 1.8212e-03 + 2.8200e-03 -8.2974e+00 2.5861e-01 7.4139e-01 9.0898e-01 9.1023e-02 3.3723e-04 2.1327e-03 6.3874e-04 1.8312e-03 + 2.8300e-03 -8.2974e+00 2.5757e-01 7.4243e-01 9.0898e-01 9.1023e-02 3.3557e-04 2.1443e-03 6.3874e-04 1.8412e-03 + 2.8400e-03 -8.2974e+00 2.5653e-01 7.4347e-01 9.0898e-01 9.1023e-02 3.3390e-04 2.1560e-03 6.3874e-04 1.8512e-03 + 2.8500e-03 -8.2974e+00 2.5551e-01 7.4449e-01 9.0898e-01 9.1023e-02 3.3223e-04 2.1677e-03 6.3874e-04 1.8612e-03 + 2.8600e-03 -8.2974e+00 2.5449e-01 7.4551e-01 9.0898e-01 9.1023e-02 3.3057e-04 2.1793e-03 6.3874e-04 1.8712e-03 + 2.8700e-03 -8.2974e+00 2.5348e-01 7.4652e-01 9.0898e-01 9.1023e-02 3.2890e-04 2.1910e-03 6.3874e-04 1.8812e-03 + 2.8800e-03 -8.2974e+00 2.5248e-01 7.4752e-01 9.0898e-01 9.1023e-02 3.2724e-04 2.2027e-03 6.3874e-04 1.8912e-03 + 2.8900e-03 -8.2974e+00 2.5148e-01 7.4852e-01 9.0898e-01 9.1023e-02 3.2557e-04 2.2143e-03 6.3874e-04 1.9012e-03 + 2.9000e-03 -8.2974e+00 2.5050e-01 7.4950e-01 9.0898e-01 9.1023e-02 3.2390e-04 2.2260e-03 6.3874e-04 1.9112e-03 + 2.9100e-03 -8.2974e+00 2.4952e-01 7.5048e-01 9.0898e-01 9.1023e-02 3.2224e-04 2.2377e-03 6.3874e-04 1.9212e-03 + 2.9200e-03 -8.2974e+00 2.4855e-01 7.5145e-01 9.0898e-01 9.1023e-02 3.2057e-04 2.2493e-03 6.3874e-04 1.9312e-03 + 2.9300e-03 -8.2974e+00 2.4758e-01 7.5242e-01 9.0898e-01 9.1023e-02 3.1890e-04 2.2610e-03 6.3874e-04 1.9412e-03 + 2.9400e-03 -8.2974e+00 2.4663e-01 7.5337e-01 9.0898e-01 9.1023e-02 3.1724e-04 2.2727e-03 6.3874e-04 1.9512e-03 + 2.9500e-03 -8.2974e+00 2.4568e-01 7.5432e-01 9.0898e-01 9.1023e-02 3.1557e-04 2.2843e-03 6.3874e-04 1.9612e-03 + 2.9600e-03 -8.2974e+00 2.4474e-01 7.5526e-01 9.0898e-01 9.1023e-02 3.1391e-04 2.2960e-03 6.3874e-04 1.9712e-03 + 2.9700e-03 -8.2974e+00 2.4380e-01 7.5620e-01 9.0898e-01 9.1023e-02 3.1224e-04 2.3077e-03 6.3874e-04 1.9812e-03 + 2.9800e-03 -8.2974e+00 2.4288e-01 7.5712e-01 9.0898e-01 9.1023e-02 3.1057e-04 2.3193e-03 6.3874e-04 1.9912e-03 + 2.9900e-03 -8.2974e+00 2.4196e-01 7.5804e-01 9.0898e-01 9.1023e-02 3.0891e-04 2.3310e-03 6.3874e-04 2.0012e-03 + 3.0000e-03 -8.2974e+00 2.4104e-01 7.5896e-01 9.0898e-01 9.1023e-02 3.0724e-04 2.3427e-03 6.3874e-04 2.0112e-03 + 3.0100e-03 -8.2974e+00 2.4014e-01 7.5986e-01 9.0898e-01 9.1023e-02 3.0557e-04 2.3543e-03 6.3874e-04 2.0212e-03 + 3.0200e-03 -8.2974e+00 2.3924e-01 7.6076e-01 9.0898e-01 9.1023e-02 3.0391e-04 2.3660e-03 6.3874e-04 2.0312e-03 + 3.0300e-03 -8.2974e+00 2.3835e-01 7.6165e-01 9.0898e-01 9.1023e-02 3.0224e-04 2.3777e-03 6.3874e-04 2.0412e-03 + 3.0400e-03 -8.2974e+00 2.3746e-01 7.6254e-01 9.0898e-01 9.1023e-02 3.0058e-04 2.3893e-03 6.3874e-04 2.0512e-03 + 3.0500e-03 -8.2974e+00 2.3658e-01 7.6342e-01 9.0898e-01 9.1023e-02 2.9891e-04 2.4010e-03 6.3874e-04 2.0612e-03 + 3.0600e-03 -8.2974e+00 2.3571e-01 7.6429e-01 9.0898e-01 9.1023e-02 2.9724e-04 2.4127e-03 6.3874e-04 2.0712e-03 + 3.0700e-03 -8.2974e+00 2.3484e-01 7.6516e-01 9.0898e-01 9.1023e-02 2.9558e-04 2.4243e-03 6.3874e-04 2.0812e-03 + 3.0800e-03 -8.2974e+00 2.3398e-01 7.6602e-01 9.0898e-01 9.1023e-02 2.9391e-04 2.4360e-03 6.3874e-04 2.0912e-03 + 3.0900e-03 -8.2974e+00 2.3313e-01 7.6687e-01 9.0898e-01 9.1023e-02 2.9224e-04 2.4477e-03 6.3874e-04 2.1012e-03 + 3.1000e-03 -8.2974e+00 2.3228e-01 7.6772e-01 9.0898e-01 9.1023e-02 2.9058e-04 2.4593e-03 6.3874e-04 2.1112e-03 + 3.1100e-03 -8.2974e+00 2.3144e-01 7.6856e-01 9.0898e-01 9.1023e-02 2.8891e-04 2.4710e-03 6.3874e-04 2.1212e-03 + 3.1200e-03 -8.2974e+00 2.3060e-01 7.6940e-01 9.0898e-01 9.1023e-02 2.8725e-04 2.4826e-03 6.3874e-04 2.1312e-03 + 3.1300e-03 -8.2974e+00 2.2977e-01 7.7023e-01 9.0898e-01 9.1023e-02 2.8558e-04 2.4943e-03 6.3874e-04 2.1412e-03 + 3.1400e-03 -8.2974e+00 2.2895e-01 7.7105e-01 9.0898e-01 9.1023e-02 2.8391e-04 2.5060e-03 6.3874e-04 2.1512e-03 + 3.1500e-03 -8.2974e+00 2.2813e-01 7.7187e-01 9.0898e-01 9.1023e-02 2.8225e-04 2.5176e-03 6.3874e-04 2.1612e-03 + 3.1600e-03 -8.2974e+00 2.2732e-01 7.7268e-01 9.0898e-01 9.1023e-02 2.8058e-04 2.5293e-03 6.3874e-04 2.1712e-03 + 3.1700e-03 -8.2974e+00 2.2651e-01 7.7349e-01 9.0898e-01 9.1023e-02 2.7892e-04 2.5410e-03 6.3874e-04 2.1812e-03 + 3.1800e-03 -8.2974e+00 2.2571e-01 7.7429e-01 9.0898e-01 9.1023e-02 2.7725e-04 2.5526e-03 6.3874e-04 2.1912e-03 + 3.1900e-03 -8.2974e+00 2.2492e-01 7.7508e-01 9.0898e-01 9.1023e-02 2.7558e-04 2.5643e-03 6.3874e-04 2.2012e-03 + 3.2000e-03 -8.2974e+00 2.2413e-01 7.7587e-01 9.0898e-01 9.1023e-02 2.7392e-04 2.5760e-03 6.3874e-04 2.2112e-03 + 3.2100e-03 -8.2974e+00 2.2334e-01 7.7666e-01 9.0898e-01 9.1023e-02 2.7225e-04 2.5876e-03 6.3874e-04 2.2212e-03 + 3.2200e-03 -8.2974e+00 2.2257e-01 7.7743e-01 9.0898e-01 9.1023e-02 2.7058e-04 2.5993e-03 6.3874e-04 2.2312e-03 + 3.2300e-03 -8.2974e+00 2.2179e-01 7.7821e-01 9.0898e-01 9.1023e-02 2.6892e-04 2.6110e-03 6.3874e-04 2.2412e-03 + 3.2400e-03 -8.2974e+00 2.2103e-01 7.7897e-01 9.0898e-01 9.1023e-02 2.6725e-04 2.6226e-03 6.3874e-04 2.2512e-03 + 3.2500e-03 -8.2974e+00 2.2026e-01 7.7974e-01 9.0898e-01 9.1023e-02 2.6559e-04 2.6343e-03 6.3874e-04 2.2612e-03 + 3.2600e-03 -8.2974e+00 2.1951e-01 7.8049e-01 9.0898e-01 9.1023e-02 2.6392e-04 2.6460e-03 6.3874e-04 2.2712e-03 + 3.2700e-03 -8.2974e+00 2.1876e-01 7.8124e-01 9.0898e-01 9.1023e-02 2.6225e-04 2.6576e-03 6.3874e-04 2.2812e-03 + 3.2800e-03 -8.2974e+00 2.1801e-01 7.8199e-01 9.0898e-01 9.1023e-02 2.6059e-04 2.6693e-03 6.3874e-04 2.2912e-03 + 3.2900e-03 -8.2974e+00 2.1727e-01 7.8273e-01 9.0898e-01 9.1023e-02 2.5892e-04 2.6810e-03 6.3874e-04 2.3012e-03 + 3.3000e-03 -8.2974e+00 2.1653e-01 7.8347e-01 9.0898e-01 9.1023e-02 2.5725e-04 2.6926e-03 6.3874e-04 2.3112e-03 + 3.3100e-03 -8.2974e+00 2.1580e-01 7.8420e-01 9.0898e-01 9.1023e-02 2.5559e-04 2.7043e-03 6.3874e-04 2.3212e-03 + 3.3200e-03 -8.2974e+00 2.1507e-01 7.8493e-01 9.0898e-01 9.1023e-02 2.5392e-04 2.7160e-03 6.3874e-04 2.3312e-03 + 3.3300e-03 -8.2974e+00 2.1435e-01 7.8565e-01 9.0898e-01 9.1023e-02 2.5226e-04 2.7276e-03 6.3874e-04 2.3412e-03 + 3.3400e-03 -8.2974e+00 2.1363e-01 7.8637e-01 9.0898e-01 9.1023e-02 2.5059e-04 2.7393e-03 6.3874e-04 2.3512e-03 + 3.3500e-03 -8.2974e+00 2.1292e-01 7.8708e-01 9.0898e-01 9.1023e-02 2.4892e-04 2.7510e-03 6.3874e-04 2.3612e-03 + 3.3600e-03 -8.2974e+00 2.1221e-01 7.8779e-01 9.0898e-01 9.1023e-02 2.4726e-04 2.7626e-03 6.3874e-04 2.3712e-03 + 3.3700e-03 -8.2974e+00 2.1151e-01 7.8849e-01 9.0898e-01 9.1023e-02 2.4559e-04 2.7743e-03 6.3874e-04 2.3812e-03 + 3.3800e-03 -8.2974e+00 2.1081e-01 7.8919e-01 9.0898e-01 9.1023e-02 2.4392e-04 2.7860e-03 6.3874e-04 2.3912e-03 + 3.3900e-03 -8.2974e+00 2.1012e-01 7.8988e-01 9.0898e-01 9.1023e-02 2.4226e-04 2.7976e-03 6.3874e-04 2.4012e-03 + 3.4000e-03 -8.2974e+00 2.0943e-01 7.9057e-01 9.0898e-01 9.1023e-02 2.4059e-04 2.8093e-03 6.3874e-04 2.4112e-03 + 3.4100e-03 -8.2974e+00 2.0875e-01 7.9125e-01 9.0898e-01 9.1023e-02 2.3893e-04 2.8210e-03 6.3874e-04 2.4212e-03 + 3.4200e-03 -8.2974e+00 2.0807e-01 7.9193e-01 9.0898e-01 9.1023e-02 2.3726e-04 2.8326e-03 6.3874e-04 2.4312e-03 + 3.4300e-03 -8.2974e+00 2.0739e-01 7.9261e-01 9.0898e-01 9.1023e-02 2.3559e-04 2.8443e-03 6.3874e-04 2.4412e-03 + 3.4400e-03 -8.2974e+00 2.0672e-01 7.9328e-01 9.0898e-01 9.1023e-02 2.3393e-04 2.8560e-03 6.3874e-04 2.4512e-03 + 3.4500e-03 -8.2974e+00 2.0605e-01 7.9395e-01 9.0898e-01 9.1023e-02 2.3226e-04 2.8676e-03 6.3874e-04 2.4612e-03 + 3.4600e-03 -8.2974e+00 2.0539e-01 7.9461e-01 9.0898e-01 9.1023e-02 2.3060e-04 2.8793e-03 6.3874e-04 2.4712e-03 + 3.4700e-03 -8.2974e+00 2.0473e-01 7.9527e-01 9.0898e-01 9.1023e-02 2.2893e-04 2.8910e-03 6.3874e-04 2.4812e-03 + 3.4800e-03 -8.2974e+00 2.0408e-01 7.9592e-01 9.0898e-01 9.1023e-02 2.2726e-04 2.9026e-03 6.3874e-04 2.4912e-03 + 3.4900e-03 -8.2974e+00 2.0343e-01 7.9657e-01 9.0898e-01 9.1023e-02 2.2560e-04 2.9143e-03 6.3874e-04 2.5012e-03 + 3.5000e-03 -8.2974e+00 2.0278e-01 7.9722e-01 9.0898e-01 9.1023e-02 2.2393e-04 2.9260e-03 6.3874e-04 2.5112e-03 + 3.5100e-03 -8.2974e+00 2.0214e-01 7.9786e-01 9.0898e-01 9.1023e-02 2.2226e-04 2.9376e-03 6.3874e-04 2.5212e-03 + 3.5200e-03 -8.2974e+00 2.0150e-01 7.9850e-01 9.0898e-01 9.1023e-02 2.2060e-04 2.9493e-03 6.3874e-04 2.5312e-03 + 3.5300e-03 -8.2974e+00 2.0087e-01 7.9913e-01 9.0898e-01 9.1023e-02 2.1893e-04 2.9610e-03 6.3874e-04 2.5412e-03 + 3.5400e-03 -8.2974e+00 2.0024e-01 7.9976e-01 9.0898e-01 9.1023e-02 2.1727e-04 2.9726e-03 6.3874e-04 2.5512e-03 + 3.5500e-03 -8.2974e+00 1.9961e-01 8.0039e-01 9.0898e-01 9.1023e-02 2.1560e-04 2.9843e-03 6.3874e-04 2.5612e-03 + 3.5600e-03 -8.2974e+00 1.9899e-01 8.0101e-01 9.0898e-01 9.1023e-02 2.1393e-04 2.9960e-03 6.3874e-04 2.5712e-03 + 3.5700e-03 -8.2974e+00 1.9837e-01 8.0163e-01 9.0898e-01 9.1023e-02 2.1227e-04 3.0076e-03 6.3874e-04 2.5812e-03 + 3.5800e-03 -8.2974e+00 1.9776e-01 8.0224e-01 9.0898e-01 9.1023e-02 2.1060e-04 3.0193e-03 6.3874e-04 2.5912e-03 + 3.5900e-03 -8.2974e+00 1.9715e-01 8.0285e-01 9.0898e-01 9.1023e-02 2.0893e-04 3.0310e-03 6.3874e-04 2.6012e-03 + 3.6000e-03 -8.2974e+00 1.9654e-01 8.0346e-01 9.0898e-01 9.1023e-02 2.0727e-04 3.0426e-03 6.3874e-04 2.6112e-03 + 3.6100e-03 -8.2974e+00 1.9594e-01 8.0406e-01 9.0898e-01 9.1023e-02 2.0560e-04 3.0543e-03 6.3874e-04 2.6212e-03 + 3.6200e-03 -8.2974e+00 1.9534e-01 8.0466e-01 9.0898e-01 9.1023e-02 2.0394e-04 3.0660e-03 6.3874e-04 2.6312e-03 + 3.6300e-03 -8.2974e+00 1.9474e-01 8.0526e-01 9.0898e-01 9.1023e-02 2.0227e-04 3.0776e-03 6.3874e-04 2.6412e-03 + 3.6400e-03 -8.2974e+00 1.9415e-01 8.0585e-01 9.0898e-01 9.1023e-02 2.0060e-04 3.0893e-03 6.3874e-04 2.6512e-03 + 3.6500e-03 -8.2974e+00 1.9356e-01 8.0644e-01 9.0898e-01 9.1023e-02 1.9894e-04 3.1010e-03 6.3874e-04 2.6612e-03 + 3.6600e-03 -8.2974e+00 1.9298e-01 8.0702e-01 9.0898e-01 9.1023e-02 1.9727e-04 3.1126e-03 6.3874e-04 2.6712e-03 + 3.6700e-03 -8.2974e+00 1.9240e-01 8.0760e-01 9.0898e-01 9.1023e-02 1.9561e-04 3.1243e-03 6.3874e-04 2.6812e-03 + 3.6800e-03 -8.2974e+00 1.9182e-01 8.0818e-01 9.0898e-01 9.1023e-02 1.9394e-04 3.1360e-03 6.3874e-04 2.6912e-03 + 3.6900e-03 -8.2974e+00 1.9125e-01 8.0875e-01 9.0898e-01 9.1023e-02 1.9227e-04 3.1476e-03 6.3874e-04 2.7012e-03 + 3.7000e-03 -8.2974e+00 1.9068e-01 8.0932e-01 9.0898e-01 9.1023e-02 1.9061e-04 3.1593e-03 6.3874e-04 2.7112e-03 + 3.7100e-03 -8.2974e+00 1.9011e-01 8.0989e-01 9.0898e-01 9.1023e-02 1.8894e-04 3.1710e-03 6.3874e-04 2.7212e-03 + 3.7200e-03 -8.2974e+00 1.8954e-01 8.1046e-01 9.0898e-01 9.1023e-02 1.8727e-04 3.1826e-03 6.3874e-04 2.7312e-03 + 3.7300e-03 -8.2974e+00 1.8898e-01 8.1102e-01 9.0898e-01 9.1023e-02 1.8561e-04 3.1943e-03 6.3874e-04 2.7412e-03 + 3.7400e-03 -8.2974e+00 1.8843e-01 8.1157e-01 9.0898e-01 9.1023e-02 1.8394e-04 3.2060e-03 6.3874e-04 2.7512e-03 + 3.7500e-03 -8.2974e+00 1.8787e-01 8.1213e-01 9.0898e-01 9.1023e-02 1.8228e-04 3.2176e-03 6.3874e-04 2.7612e-03 + 3.7600e-03 -8.2974e+00 1.8732e-01 8.1268e-01 9.0898e-01 9.1023e-02 1.8061e-04 3.2293e-03 6.3874e-04 2.7712e-03 + 3.7700e-03 -8.2974e+00 1.8677e-01 8.1323e-01 9.0898e-01 9.1023e-02 1.7894e-04 3.2410e-03 6.3874e-04 2.7812e-03 + 3.7800e-03 -8.2974e+00 1.8623e-01 8.1377e-01 9.0898e-01 9.1023e-02 1.7728e-04 3.2526e-03 6.3874e-04 2.7912e-03 + 3.7900e-03 -8.2974e+00 1.8569e-01 8.1431e-01 9.0898e-01 9.1023e-02 1.7561e-04 3.2643e-03 6.3874e-04 2.8012e-03 + 3.8000e-03 -8.2974e+00 1.8515e-01 8.1485e-01 9.0898e-01 9.1023e-02 1.7394e-04 3.2760e-03 6.3874e-04 2.8112e-03 + 3.8100e-03 -8.2974e+00 1.8461e-01 8.1539e-01 9.0898e-01 9.1023e-02 1.7228e-04 3.2876e-03 6.3874e-04 2.8212e-03 + 3.8200e-03 -8.2974e+00 1.8408e-01 8.1592e-01 9.0898e-01 9.1023e-02 1.7061e-04 3.2993e-03 6.3874e-04 2.8312e-03 + 3.8300e-03 -8.2974e+00 1.8355e-01 8.1645e-01 9.0898e-01 9.1023e-02 1.6895e-04 3.3109e-03 6.3874e-04 2.8412e-03 + 3.8400e-03 -8.2974e+00 1.8303e-01 8.1697e-01 9.0898e-01 9.1023e-02 1.6728e-04 3.3226e-03 6.3874e-04 2.8512e-03 + 3.8500e-03 -8.2974e+00 1.8250e-01 8.1750e-01 9.0898e-01 9.1023e-02 1.6561e-04 3.3343e-03 6.3874e-04 2.8612e-03 + 3.8600e-03 -8.2974e+00 1.8198e-01 8.1802e-01 9.0898e-01 9.1023e-02 1.6395e-04 3.3459e-03 6.3874e-04 2.8712e-03 + 3.8700e-03 -8.2974e+00 1.8147e-01 8.1853e-01 9.0898e-01 9.1023e-02 1.6228e-04 3.3576e-03 6.3874e-04 2.8812e-03 + 3.8800e-03 -8.2974e+00 1.8095e-01 8.1905e-01 9.0898e-01 9.1023e-02 1.6061e-04 3.3693e-03 6.3874e-04 2.8912e-03 + 3.8900e-03 -8.2974e+00 1.8044e-01 8.1956e-01 9.0898e-01 9.1023e-02 1.5895e-04 3.3809e-03 6.3874e-04 2.9012e-03 + 3.9000e-03 -8.2974e+00 1.7993e-01 8.2007e-01 9.0898e-01 9.1023e-02 1.5728e-04 3.3926e-03 6.3874e-04 2.9112e-03 + 3.9100e-03 -8.2974e+00 1.7943e-01 8.2057e-01 9.0898e-01 9.1023e-02 1.5562e-04 3.4043e-03 6.3874e-04 2.9212e-03 + 3.9200e-03 -8.2974e+00 1.7892e-01 8.2108e-01 9.0898e-01 9.1023e-02 1.5395e-04 3.4159e-03 6.3874e-04 2.9312e-03 + 3.9300e-03 -8.2974e+00 1.7842e-01 8.2158e-01 9.0898e-01 9.1023e-02 1.5228e-04 3.4276e-03 6.3874e-04 2.9412e-03 + 3.9400e-03 -8.2974e+00 1.7793e-01 8.2207e-01 9.0898e-01 9.1023e-02 1.5062e-04 3.4393e-03 6.3874e-04 2.9512e-03 + 3.9500e-03 -8.2974e+00 1.7743e-01 8.2257e-01 9.0898e-01 9.1023e-02 1.4895e-04 3.4509e-03 6.3874e-04 2.9612e-03 + 3.9600e-03 -8.2974e+00 1.7694e-01 8.2306e-01 9.0898e-01 9.1023e-02 1.4729e-04 3.4626e-03 6.3874e-04 2.9712e-03 + 3.9700e-03 -8.2974e+00 1.7645e-01 8.2355e-01 9.0898e-01 9.1023e-02 1.4562e-04 3.4743e-03 6.3874e-04 2.9812e-03 + 3.9800e-03 -8.2974e+00 1.7597e-01 8.2403e-01 9.0898e-01 9.1023e-02 1.4395e-04 3.4859e-03 6.3874e-04 2.9912e-03 + 3.9900e-03 -8.2974e+00 1.7548e-01 8.2452e-01 9.0898e-01 9.1023e-02 1.4229e-04 3.4976e-03 6.3874e-04 3.0012e-03 + 4.0000e-03 -8.2974e+00 1.7500e-01 8.2500e-01 9.0898e-01 9.1023e-02 1.4062e-04 3.5093e-03 6.3874e-04 3.0112e-03 + 4.0100e-03 -8.2974e+00 1.7452e-01 8.2548e-01 9.0898e-01 9.1023e-02 1.3895e-04 3.5209e-03 6.3874e-04 3.0212e-03 + 4.0200e-03 -8.2974e+00 1.7405e-01 8.2595e-01 9.0898e-01 9.1023e-02 1.3729e-04 3.5326e-03 6.3874e-04 3.0312e-03 + 4.0300e-03 -8.2974e+00 1.7358e-01 8.2642e-01 9.0898e-01 9.1023e-02 1.3562e-04 3.5443e-03 6.3874e-04 3.0412e-03 + 4.0400e-03 -8.2974e+00 1.7311e-01 8.2689e-01 9.0898e-01 9.1023e-02 1.3396e-04 3.5559e-03 6.3874e-04 3.0512e-03 + 4.0500e-03 -8.2974e+00 1.7264e-01 8.2736e-01 9.0898e-01 9.1023e-02 1.3229e-04 3.5676e-03 6.3874e-04 3.0612e-03 + 4.0600e-03 -8.2974e+00 1.7217e-01 8.2783e-01 9.0898e-01 9.1023e-02 1.3062e-04 3.5793e-03 6.3874e-04 3.0712e-03 + 4.0700e-03 -8.2974e+00 1.7171e-01 8.2829e-01 9.0898e-01 9.1023e-02 1.2896e-04 3.5909e-03 6.3874e-04 3.0812e-03 + 4.0800e-03 -8.2974e+00 1.7125e-01 8.2875e-01 9.0898e-01 9.1023e-02 1.2729e-04 3.6026e-03 6.3874e-04 3.0912e-03 + 4.0900e-03 -8.2974e+00 1.7079e-01 8.2921e-01 9.0898e-01 9.1023e-02 1.2562e-04 3.6143e-03 6.3874e-04 3.1012e-03 + 4.1000e-03 -8.2974e+00 1.7034e-01 8.2966e-01 9.0898e-01 9.1023e-02 1.2396e-04 3.6259e-03 6.3874e-04 3.1112e-03 + 4.1100e-03 -8.2974e+00 1.6988e-01 8.3012e-01 9.0898e-01 9.1023e-02 1.2229e-04 3.6376e-03 6.3874e-04 3.1212e-03 + 4.1200e-03 -8.2974e+00 1.6943e-01 8.3057e-01 9.0898e-01 9.1023e-02 1.2063e-04 3.6493e-03 6.3874e-04 3.1312e-03 + 4.1300e-03 -8.2974e+00 1.6898e-01 8.3102e-01 9.0898e-01 9.1023e-02 1.1896e-04 3.6609e-03 6.3874e-04 3.1412e-03 + 4.1400e-03 -8.2974e+00 1.6854e-01 8.3146e-01 9.0898e-01 9.1023e-02 1.1729e-04 3.6726e-03 6.3874e-04 3.1512e-03 + 4.1500e-03 -8.2974e+00 1.6809e-01 8.3191e-01 9.0898e-01 9.1023e-02 1.1563e-04 3.6843e-03 6.3874e-04 3.1612e-03 + 4.1600e-03 -8.2974e+00 1.6765e-01 8.3235e-01 9.0898e-01 9.1023e-02 1.1396e-04 3.6959e-03 6.3874e-04 3.1712e-03 + 4.1700e-03 -8.2974e+00 1.6721e-01 8.3279e-01 9.0898e-01 9.1023e-02 1.1230e-04 3.7076e-03 6.3874e-04 3.1812e-03 + 4.1800e-03 -8.2974e+00 1.6678e-01 8.3322e-01 9.0898e-01 9.1023e-02 1.1063e-04 3.7193e-03 6.3874e-04 3.1912e-03 + 4.1900e-03 -8.2974e+00 1.6634e-01 8.3366e-01 9.0898e-01 9.1023e-02 1.0896e-04 3.7309e-03 6.3874e-04 3.2012e-03 + 4.2000e-03 -8.2974e+00 1.6591e-01 8.3409e-01 9.0898e-01 9.1023e-02 1.0730e-04 3.7426e-03 6.3874e-04 3.2112e-03 + 4.2100e-03 -8.2974e+00 1.6548e-01 8.3452e-01 9.0898e-01 9.1023e-02 1.0563e-04 3.7543e-03 6.3874e-04 3.2212e-03 + 4.2200e-03 -8.2974e+00 1.6505e-01 8.3495e-01 9.0898e-01 9.1023e-02 1.0396e-04 3.7659e-03 6.3874e-04 3.2312e-03 + 4.2300e-03 -8.2974e+00 1.6463e-01 8.3537e-01 9.0898e-01 9.1023e-02 1.0230e-04 3.7776e-03 6.3874e-04 3.2412e-03 + 4.2400e-03 -8.2974e+00 1.6421e-01 8.3579e-01 9.0898e-01 9.1023e-02 1.0063e-04 3.7893e-03 6.3874e-04 3.2512e-03 + 4.2500e-03 -8.2974e+00 1.6378e-01 8.3622e-01 9.0898e-01 9.1023e-02 9.8965e-05 3.8009e-03 6.3874e-04 3.2612e-03 + 4.2600e-03 -8.2974e+00 1.6337e-01 8.3663e-01 9.0898e-01 9.1023e-02 9.7299e-05 3.8126e-03 6.3874e-04 3.2712e-03 + 4.2700e-03 -8.2974e+00 1.6295e-01 8.3705e-01 9.0898e-01 9.1023e-02 9.5633e-05 3.8243e-03 6.3874e-04 3.2812e-03 + 4.2800e-03 -8.2974e+00 1.6253e-01 8.3747e-01 9.0898e-01 9.1023e-02 9.3967e-05 3.8359e-03 6.3874e-04 3.2912e-03 + 4.2900e-03 -8.2974e+00 1.6212e-01 8.3788e-01 9.0898e-01 9.1023e-02 9.2301e-05 3.8476e-03 6.3874e-04 3.3012e-03 + 4.3000e-03 -8.2974e+00 1.6171e-01 8.3829e-01 9.0898e-01 9.1023e-02 9.0634e-05 3.8593e-03 6.3874e-04 3.3112e-03 + 4.3100e-03 -8.2974e+00 1.6130e-01 8.3870e-01 9.0898e-01 9.1023e-02 8.8968e-05 3.8709e-03 6.3874e-04 3.3212e-03 + 4.3200e-03 -8.2974e+00 1.6090e-01 8.3910e-01 9.0898e-01 9.1023e-02 8.7302e-05 3.8826e-03 6.3874e-04 3.3312e-03 + 4.3300e-03 -8.2974e+00 1.6049e-01 8.3951e-01 9.0898e-01 9.1023e-02 8.5636e-05 3.8943e-03 6.3874e-04 3.3412e-03 + 4.3400e-03 -8.2974e+00 1.6009e-01 8.3991e-01 9.0898e-01 9.1023e-02 8.3970e-05 3.9059e-03 6.3874e-04 3.3512e-03 + 4.3500e-03 -8.2974e+00 1.5969e-01 8.4031e-01 9.0898e-01 9.1023e-02 8.2303e-05 3.9176e-03 6.3874e-04 3.3612e-03 + 4.3600e-03 -8.2974e+00 1.5929e-01 8.4071e-01 9.0898e-01 9.1023e-02 8.0637e-05 3.9293e-03 6.3874e-04 3.3712e-03 + 4.3700e-03 -8.2974e+00 1.5890e-01 8.4110e-01 9.0898e-01 9.1023e-02 7.8971e-05 3.9409e-03 6.3874e-04 3.3812e-03 + 4.3800e-03 -8.2974e+00 1.5850e-01 8.4150e-01 9.0898e-01 9.1023e-02 7.7305e-05 3.9526e-03 6.3874e-04 3.3912e-03 + 4.3900e-03 -8.2974e+00 1.5811e-01 8.4189e-01 9.0898e-01 9.1023e-02 7.5639e-05 3.9643e-03 6.3874e-04 3.4012e-03 + 4.4000e-03 -8.2974e+00 1.5772e-01 8.4228e-01 9.0898e-01 9.1023e-02 7.3972e-05 3.9759e-03 6.3874e-04 3.4112e-03 + 4.4100e-03 -8.2974e+00 1.5733e-01 8.4267e-01 9.0898e-01 9.1023e-02 7.2306e-05 3.9876e-03 6.3874e-04 3.4212e-03 + 4.4200e-03 -8.2974e+00 1.5694e-01 8.4306e-01 9.0898e-01 9.1023e-02 7.0640e-05 3.9993e-03 6.3874e-04 3.4312e-03 + 4.4300e-03 -8.2974e+00 1.5656e-01 8.4344e-01 9.0898e-01 9.1023e-02 6.8974e-05 4.0109e-03 6.3874e-04 3.4412e-03 + 4.4400e-03 -8.2974e+00 1.5618e-01 8.4382e-01 9.0898e-01 9.1023e-02 6.7308e-05 4.0226e-03 6.3874e-04 3.4512e-03 + 4.4500e-03 -8.2974e+00 1.5579e-01 8.4421e-01 9.0898e-01 9.1023e-02 6.5641e-05 4.0343e-03 6.3874e-04 3.4612e-03 + 4.4600e-03 -8.2974e+00 1.5542e-01 8.4458e-01 9.0898e-01 9.1023e-02 6.3975e-05 4.0459e-03 6.3874e-04 3.4712e-03 + 4.4700e-03 -8.2974e+00 1.5504e-01 8.4496e-01 9.0898e-01 9.1023e-02 6.2309e-05 4.0576e-03 6.3874e-04 3.4812e-03 + 4.4800e-03 -8.2974e+00 1.5466e-01 8.4534e-01 9.0898e-01 9.1023e-02 6.0643e-05 4.0693e-03 6.3874e-04 3.4912e-03 + 4.4900e-03 -8.2974e+00 1.5429e-01 8.4571e-01 9.0898e-01 9.1023e-02 5.8977e-05 4.0809e-03 6.3874e-04 3.5012e-03 + 4.5000e-03 -8.2974e+00 1.5392e-01 8.4608e-01 9.0898e-01 9.1023e-02 5.7310e-05 4.0926e-03 6.3874e-04 3.5112e-03 + 4.5100e-03 -8.2974e+00 1.5355e-01 8.4645e-01 9.0898e-01 9.1023e-02 5.5644e-05 4.1043e-03 6.3874e-04 3.5212e-03 + 4.5200e-03 -8.2974e+00 1.5318e-01 8.4682e-01 9.0898e-01 9.1023e-02 5.3978e-05 4.1159e-03 6.3874e-04 3.5312e-03 + 4.5300e-03 -8.2974e+00 1.5281e-01 8.4719e-01 9.0898e-01 9.1023e-02 5.2312e-05 4.1276e-03 6.3874e-04 3.5412e-03 + 4.5400e-03 -8.2974e+00 1.5245e-01 8.4755e-01 9.0898e-01 9.1023e-02 5.0646e-05 4.1392e-03 6.3874e-04 3.5512e-03 + 4.5500e-03 -8.2974e+00 1.5209e-01 8.4791e-01 9.0898e-01 9.1023e-02 4.8979e-05 4.1509e-03 6.3874e-04 3.5612e-03 + 4.5600e-03 -8.2974e+00 1.5172e-01 8.4828e-01 9.0898e-01 9.1023e-02 4.7313e-05 4.1626e-03 6.3874e-04 3.5712e-03 + 4.5700e-03 -8.2974e+00 1.5136e-01 8.4864e-01 9.0898e-01 9.1023e-02 4.5647e-05 4.1742e-03 6.3874e-04 3.5812e-03 + 4.5800e-03 -8.2974e+00 1.5101e-01 8.4899e-01 9.0898e-01 9.1023e-02 4.3981e-05 4.1859e-03 6.3874e-04 3.5912e-03 + 4.5900e-03 -8.2974e+00 1.5065e-01 8.4935e-01 9.0898e-01 9.1023e-02 4.2315e-05 4.1976e-03 6.3874e-04 3.6012e-03 + 4.6000e-03 -8.2974e+00 1.5030e-01 8.4970e-01 9.0898e-01 9.1023e-02 4.0648e-05 4.2092e-03 6.3874e-04 3.6112e-03 + 4.6100e-03 -8.2974e+00 1.4994e-01 8.5006e-01 9.0898e-01 9.1023e-02 3.8982e-05 4.2209e-03 6.3874e-04 3.6212e-03 + 4.6200e-03 -8.2974e+00 1.4959e-01 8.5041e-01 9.0898e-01 9.1023e-02 3.7316e-05 4.2326e-03 6.3874e-04 3.6312e-03 + 4.6300e-03 -8.2974e+00 1.4924e-01 8.5076e-01 9.0898e-01 9.1023e-02 3.5650e-05 4.2442e-03 6.3874e-04 3.6412e-03 + 4.6400e-03 -8.2974e+00 1.4889e-01 8.5111e-01 9.0898e-01 9.1023e-02 3.3984e-05 4.2559e-03 6.3874e-04 3.6512e-03 + 4.6500e-03 -8.2974e+00 1.4855e-01 8.5145e-01 9.0898e-01 9.1023e-02 3.2317e-05 4.2676e-03 6.3874e-04 3.6612e-03 + 4.6600e-03 -8.2974e+00 1.4820e-01 8.5180e-01 9.0898e-01 9.1023e-02 3.0651e-05 4.2792e-03 6.3874e-04 3.6712e-03 + 4.6700e-03 -8.2974e+00 1.4786e-01 8.5214e-01 9.0898e-01 9.1023e-02 2.8985e-05 4.2909e-03 6.3874e-04 3.6812e-03 + 4.6800e-03 -8.2974e+00 1.4752e-01 8.5248e-01 9.0898e-01 9.1023e-02 2.7319e-05 4.3026e-03 6.3874e-04 3.6912e-03 + 4.6900e-03 -8.2974e+00 1.4718e-01 8.5282e-01 9.0898e-01 9.1023e-02 2.5653e-05 4.3142e-03 6.3874e-04 3.7012e-03 + 4.7000e-03 -8.2974e+00 1.4684e-01 8.5316e-01 9.0898e-01 9.1023e-02 2.3986e-05 4.3259e-03 6.3874e-04 3.7112e-03 + 4.7100e-03 -8.2974e+00 1.4650e-01 8.5350e-01 9.0898e-01 9.1023e-02 2.2320e-05 4.3376e-03 6.3874e-04 3.7212e-03 + 4.7200e-03 -8.2974e+00 1.4617e-01 8.5383e-01 9.0898e-01 9.1023e-02 2.0654e-05 4.3492e-03 6.3874e-04 3.7312e-03 + 4.7300e-03 -8.2974e+00 1.4584e-01 8.5416e-01 9.0898e-01 9.1023e-02 1.8988e-05 4.3609e-03 6.3874e-04 3.7412e-03 + 4.7400e-03 -8.2974e+00 1.4550e-01 8.5450e-01 9.0898e-01 9.1023e-02 1.7321e-05 4.3726e-03 6.3874e-04 3.7512e-03 + 4.7500e-03 -8.2974e+00 1.4517e-01 8.5483e-01 9.0898e-01 9.1023e-02 1.5655e-05 4.3842e-03 6.3874e-04 3.7612e-03 + 4.7600e-03 -8.2974e+00 1.4484e-01 8.5516e-01 9.0898e-01 9.1023e-02 1.3989e-05 4.3959e-03 6.3874e-04 3.7712e-03 + 4.7700e-03 -8.2974e+00 1.4452e-01 8.5548e-01 9.0898e-01 9.1023e-02 1.2323e-05 4.4076e-03 6.3874e-04 3.7812e-03 + 4.7800e-03 -8.2974e+00 1.4419e-01 8.5581e-01 9.0898e-01 9.1023e-02 1.0657e-05 4.4192e-03 6.3874e-04 3.7912e-03 + 4.7900e-03 -8.2974e+00 1.4386e-01 8.5614e-01 9.0898e-01 9.1023e-02 8.9905e-06 4.4309e-03 6.3874e-04 3.8012e-03 + 4.8000e-03 -8.2974e+00 1.4354e-01 8.5646e-01 9.0898e-01 9.1023e-02 7.3243e-06 4.4426e-03 6.3874e-04 3.8112e-03 + 4.8100e-03 -8.2974e+00 1.4322e-01 8.5678e-01 9.0898e-01 9.1023e-02 5.6581e-06 4.4542e-03 6.3874e-04 3.8212e-03 + 4.8200e-03 -8.2974e+00 1.4290e-01 8.5710e-01 9.0898e-01 9.1023e-02 3.9919e-06 4.4659e-03 6.3874e-04 3.8312e-03 + 4.8300e-03 -8.2974e+00 1.4258e-01 8.5742e-01 9.0898e-01 9.1023e-02 2.3257e-06 4.4776e-03 6.3874e-04 3.8412e-03 + 4.8400e-03 -8.2974e+00 1.4226e-01 8.5774e-01 9.0898e-01 9.1023e-02 6.5947e-07 4.4892e-03 6.3874e-04 3.8512e-03 + 4.8500e-03 -8.2974e+00 1.4211e-01 8.5789e-01 9.0896e-01 9.1042e-02 1.0000e-10 1.0000e-10 6.3958e-04 3.8610e-03 + 4.8600e-03 -8.2976e+00 1.4207e-01 8.5793e-01 9.0893e-01 9.1074e-02 1.0000e-10 1.0000e-10 6.4098e-04 3.8708e-03 + 4.8700e-03 -8.2977e+00 1.4203e-01 8.5797e-01 9.0889e-01 9.1106e-02 1.0000e-10 1.0000e-10 6.4237e-04 3.8805e-03 + 4.8800e-03 -8.2978e+00 1.4198e-01 8.5802e-01 9.0886e-01 9.1138e-02 1.0000e-10 1.0000e-10 6.4376e-04 3.8903e-03 + 4.8900e-03 -8.2980e+00 1.4194e-01 8.5806e-01 9.0883e-01 9.1170e-02 1.0000e-10 1.0000e-10 6.4515e-04 3.9000e-03 + 4.9000e-03 -8.2981e+00 1.4190e-01 8.5810e-01 9.0880e-01 9.1202e-02 1.0000e-10 1.0000e-10 6.4654e-04 3.9098e-03 + 4.9100e-03 -8.2982e+00 1.4186e-01 8.5814e-01 9.0877e-01 9.1234e-02 1.0000e-10 1.0000e-10 6.4793e-04 3.9195e-03 + 4.9200e-03 -8.2983e+00 1.4181e-01 8.5819e-01 9.0873e-01 9.1266e-02 1.0000e-10 1.0000e-10 6.4932e-04 3.9293e-03 + 4.9300e-03 -8.2985e+00 1.4177e-01 8.5823e-01 9.0870e-01 9.1298e-02 1.0000e-10 1.0000e-10 6.5070e-04 3.9391e-03 + 4.9400e-03 -8.2986e+00 1.4173e-01 8.5827e-01 9.0867e-01 9.1330e-02 1.0000e-10 1.0000e-10 6.5209e-04 3.9488e-03 + 4.9500e-03 -8.2987e+00 1.4169e-01 8.5831e-01 9.0864e-01 9.1362e-02 1.0000e-10 1.0000e-10 6.5347e-04 3.9586e-03 + 4.9600e-03 -8.2989e+00 1.4165e-01 8.5835e-01 9.0861e-01 9.1394e-02 1.0000e-10 1.0000e-10 6.5486e-04 3.9683e-03 + 4.9700e-03 -8.2990e+00 1.4160e-01 8.5840e-01 9.0857e-01 9.1426e-02 1.0000e-10 1.0000e-10 6.5624e-04 3.9781e-03 + 4.9800e-03 -8.2991e+00 1.4156e-01 8.5844e-01 9.0854e-01 9.1458e-02 1.0000e-10 1.0000e-10 6.5762e-04 3.9878e-03 + 4.9900e-03 -8.2992e+00 1.4152e-01 8.5848e-01 9.0851e-01 9.1490e-02 1.0000e-10 1.0000e-10 6.5900e-04 3.9976e-03 + 5.0000e-03 -8.2994e+00 1.4148e-01 8.5852e-01 9.0848e-01 9.1522e-02 1.0000e-10 1.0000e-10 6.6038e-04 4.0074e-03 + 5.0000e-03 -8.2994e+00 1.4148e-01 8.5852e-01 9.0848e-01 9.1522e-02 1.0000e-10 1.0000e-10 6.6038e-04 4.0074e-03 + 1.0000e-02 -8.3561e+00 1.2425e-01 8.7575e-01 8.9342e-01 1.0658e-01 1.0000e-10 1.0000e-10 1.2622e-03 8.8963e-03 + 1.5000e-02 -8.4019e+00 1.1192e-01 8.8808e-01 8.7973e-01 1.2027e-01 1.0000e-10 1.0000e-10 1.7391e-03 1.3800e-02 + 2.0000e-02 -8.4405e+00 1.0242e-01 8.9758e-01 8.6700e-01 1.3300e-01 1.0000e-10 1.0000e-10 2.1356e-03 1.8715e-02 + 2.5000e-02 -8.4739e+00 9.4788e-02 9.0521e-01 8.5501e-01 1.4499e-01 1.0000e-10 1.0000e-10 2.4751e-03 2.3637e-02 + 3.0000e-02 -8.5033e+00 8.8454e-02 9.1155e-01 8.4365e-01 1.5635e-01 1.0000e-10 1.0000e-10 2.7719e-03 2.8565e-02 + 3.5000e-02 -8.5296e+00 8.3084e-02 9.1692e-01 8.3281e-01 1.6719e-01 1.0000e-10 1.0000e-10 3.0354e-03 3.3499e-02 + 4.0000e-02 -8.5534e+00 7.8452e-02 9.2155e-01 8.2242e-01 1.7758e-01 1.0000e-10 1.0000e-10 3.2721e-03 3.8436e-02 + 4.5000e-02 -8.5751e+00 7.4402e-02 9.2560e-01 8.1245e-01 1.8755e-01 1.0000e-10 1.0000e-10 3.4868e-03 4.3378e-02 + 5.0000e-02 -8.5949e+00 7.0821e-02 9.2918e-01 8.0284e-01 1.9716e-01 1.0000e-10 1.0000e-10 3.6831e-03 4.8323e-02 + 5.5000e-02 -8.6133e+00 6.7625e-02 9.3237e-01 7.9357e-01 2.0643e-01 1.0000e-10 1.0000e-10 3.8637e-03 5.3270e-02 + 6.0000e-02 -8.6303e+00 6.4751e-02 9.3525e-01 7.8460e-01 2.1540e-01 1.0000e-10 1.0000e-10 4.0308e-03 5.8220e-02 + 6.5000e-02 -8.6462e+00 6.2147e-02 9.3785e-01 7.7593e-01 2.2407e-01 1.0000e-10 1.0000e-10 4.1862e-03 6.3173e-02 + 7.0000e-02 -8.6610e+00 5.9776e-02 9.4022e-01 7.6751e-01 2.3249e-01 1.0000e-10 1.0000e-10 4.3313e-03 6.8127e-02 + 7.5000e-02 -8.6750e+00 5.7604e-02 9.4240e-01 7.5935e-01 2.4065e-01 1.0000e-10 1.0000e-10 4.4673e-03 7.3084e-02 + 8.0000e-02 -8.6881e+00 5.5606e-02 9.4439e-01 7.5142e-01 2.4858e-01 1.0000e-10 1.0000e-10 4.5952e-03 7.8042e-02 + 8.5000e-02 -8.7005e+00 5.3761e-02 9.4624e-01 7.4370e-01 2.5630e-01 1.0000e-10 1.0000e-10 4.7158e-03 8.3002e-02 + 9.0000e-02 -8.7122e+00 5.2050e-02 9.4795e-01 7.3619e-01 2.6381e-01 1.0000e-10 1.0000e-10 4.8298e-03 8.7963e-02 + 9.5000e-02 -8.7234e+00 5.0457e-02 9.4954e-01 7.2888e-01 2.7112e-01 1.0000e-10 1.0000e-10 4.9380e-03 9.2926e-02 + 1.0000e-01 -8.7339e+00 4.8972e-02 9.5103e-01 7.2176e-01 2.7824e-01 1.0000e-10 1.0000e-10 5.0407e-03 9.7890e-02 + 1.0000e-01 -8.7339e+00 4.8972e-02 9.5103e-01 7.2176e-01 2.7824e-01 1.0000e-10 1.0000e-10 5.0407e-03 9.7890e-02 + 2.0000e-01 -8.8751e+00 3.1476e-02 9.6852e-01 6.0792e-01 3.9208e-01 1.0000e-10 1.0000e-10 6.4139e-03 1.9736e-01 + 3.0000e-01 -8.9520e+00 2.3569e-02 9.7643e-01 5.2858e-01 4.7142e-01 1.0000e-10 1.0000e-10 7.1693e-03 2.9702e-01 + 4.0000e-01 -9.0019e+00 1.8957e-02 9.8104e-01 4.6899e-01 5.3101e-01 1.0000e-10 1.0000e-10 7.6669e-03 3.9678e-01 + 5.0000e-01 -9.0375e+00 1.5904e-02 9.8410e-01 4.2219e-01 5.7781e-01 1.0000e-10 1.0000e-10 8.0256e-03 4.9659e-01 + 6.0000e-01 -9.0643e+00 1.3723e-02 9.8628e-01 3.8427e-01 6.1573e-01 1.0000e-10 1.0000e-10 8.2990e-03 5.9645e-01 + 7.0000e-01 -9.0854e+00 1.2081e-02 9.8792e-01 3.5284e-01 6.4716e-01 1.0000e-10 1.0000e-10 8.5154e-03 6.9633e-01 + 8.0000e-01 -9.1024e+00 1.0798e-02 9.8920e-01 3.2631e-01 6.7369e-01 1.0000e-10 1.0000e-10 8.6916e-03 7.9624e-01 + 9.0000e-01 -9.1165e+00 9.7659e-03 9.9023e-01 3.0358e-01 6.9642e-01 1.0000e-10 1.0000e-10 8.8381e-03 8.9616e-01 + 1.0000e+00 -9.1284e+00 8.9171e-03 9.9108e-01 2.8389e-01 7.1611e-01 1.0000e-10 1.0000e-10 8.9621e-03 9.9609e-01 + 1.1000e+00 -9.1385e+00 8.2062e-03 9.9179e-01 2.6664e-01 7.3336e-01 1.0000e-10 1.0000e-10 9.0686e-03 1.0960e+00 + 1.2000e+00 -9.1472e+00 7.6017e-03 9.9240e-01 2.5140e-01 7.4860e-01 1.0000e-10 1.0000e-10 9.1610e-03 1.1960e+00 + 1.3000e+00 -9.1549e+00 7.0811e-03 9.9292e-01 2.3784e-01 7.6216e-01 1.0000e-10 1.0000e-10 9.2421e-03 1.2959e+00 + 1.4000e+00 -9.1616e+00 6.6281e-03 9.9337e-01 2.2568e-01 7.7432e-01 1.0000e-10 1.0000e-10 9.3138e-03 1.3959e+00 + 1.5000e+00 -9.1676e+00 6.2301e-03 9.9377e-01 2.1472e-01 7.8528e-01 1.0000e-10 1.0000e-10 9.3777e-03 1.4958e+00 + 1.6000e+00 -9.1730e+00 5.8776e-03 9.9412e-01 2.0479e-01 7.9521e-01 1.0000e-10 1.0000e-10 9.4351e-03 1.5958e+00 + 1.7000e+00 -9.1778e+00 5.5632e-03 9.9444e-01 1.9574e-01 8.0426e-01 1.0000e-10 1.0000e-10 9.4868e-03 1.6958e+00 + 1.8000e+00 -9.1822e+00 5.2810e-03 9.9472e-01 1.8747e-01 8.1253e-01 1.0000e-10 1.0000e-10 9.5338e-03 1.7958e+00 + 1.9000e+00 -9.1861e+00 5.0263e-03 9.9497e-01 1.7987e-01 8.2013e-01 1.0000e-10 1.0000e-10 9.5766e-03 1.8957e+00 + 2.0000e+00 -9.1898e+00 4.7951e-03 9.9520e-01 1.7287e-01 8.2713e-01 1.0000e-10 1.0000e-10 9.6157e-03 1.9957e+00 + 2.1000e+00 -9.1931e+00 4.5844e-03 9.9542e-01 1.6640e-01 8.3360e-01 1.0000e-10 1.0000e-10 9.6517e-03 2.0957e+00 + 2.2000e+00 -9.1962e+00 4.3916e-03 9.9561e-01 1.6040e-01 8.3960e-01 1.0000e-10 1.0000e-10 9.6849e-03 2.1957e+00 + 2.3000e+00 -9.1990e+00 4.2144e-03 9.9579e-01 1.5481e-01 8.4519e-01 1.0000e-10 1.0000e-10 9.7156e-03 2.2956e+00 + 2.4000e+00 -9.2016e+00 4.0510e-03 9.9595e-01 1.4961e-01 8.5039e-01 1.0000e-10 1.0000e-10 9.7441e-03 2.3956e+00 + 2.5000e+00 -9.2040e+00 3.8999e-03 9.9610e-01 1.4475e-01 8.5525e-01 1.0000e-10 1.0000e-10 9.7707e-03 2.4956e+00 + 2.6000e+00 -9.2063e+00 3.7597e-03 9.9624e-01 1.4019e-01 8.5981e-01 1.0000e-10 1.0000e-10 9.7954e-03 2.5956e+00 + 2.7000e+00 -9.2084e+00 3.6292e-03 9.9637e-01 1.3591e-01 8.6409e-01 1.0000e-10 1.0000e-10 9.8185e-03 2.6956e+00 + 2.8000e+00 -9.2104e+00 3.5076e-03 9.9649e-01 1.3189e-01 8.6811e-01 1.0000e-10 1.0000e-10 9.8402e-03 2.7956e+00 + 2.9000e+00 -9.2123e+00 3.3939e-03 9.9661e-01 1.2810e-01 8.7190e-01 1.0000e-10 1.0000e-10 9.8606e-03 2.8956e+00 + 3.0000e+00 -9.2140e+00 3.2873e-03 9.9671e-01 1.2452e-01 8.7548e-01 1.0000e-10 1.0000e-10 9.8797e-03 2.9955e+00 + 3.1000e+00 -9.2157e+00 3.1873e-03 9.9681e-01 1.2114e-01 8.7886e-01 1.0000e-10 1.0000e-10 9.8978e-03 3.0955e+00 + 3.2000e+00 -9.2172e+00 3.0931e-03 9.9691e-01 1.1794e-01 8.8206e-01 1.0000e-10 1.0000e-10 9.9148e-03 3.1955e+00 + 3.3000e+00 -9.2187e+00 3.0044e-03 9.9700e-01 1.1490e-01 8.8510e-01 1.0000e-10 1.0000e-10 9.9310e-03 3.2955e+00 + 3.4000e+00 -9.2201e+00 2.9207e-03 9.9708e-01 1.1202e-01 8.8798e-01 1.0000e-10 1.0000e-10 9.9462e-03 3.3955e+00 + 3.5000e+00 -9.2214e+00 2.8415e-03 9.9716e-01 1.0927e-01 8.9073e-01 1.0000e-10 1.0000e-10 9.9607e-03 3.4955e+00 + 3.6000e+00 -9.2227e+00 2.7665e-03 9.9723e-01 1.0666e-01 8.9334e-01 1.0000e-10 1.0000e-10 9.9745e-03 3.5955e+00 + 3.7000e+00 -9.2239e+00 2.6954e-03 9.9730e-01 1.0417e-01 8.9583e-01 1.0000e-10 1.0000e-10 9.9876e-03 3.6955e+00 + 3.8000e+00 -9.2250e+00 2.6278e-03 9.9737e-01 1.0180e-01 8.9820e-01 1.0000e-10 1.0000e-10 1.0000e-02 3.7955e+00 + 3.9000e+00 -9.2261e+00 2.5636e-03 9.9744e-01 9.9529e-02 9.0047e-01 1.0000e-10 1.0000e-10 1.0012e-02 3.8955e+00 + 4.0000e+00 -9.2271e+00 2.5024e-03 9.9750e-01 9.7359e-02 9.0264e-01 1.0000e-10 1.0000e-10 1.0023e-02 3.9955e+00 + 4.1000e+00 -9.2281e+00 2.4441e-03 9.9756e-01 9.5282e-02 9.0472e-01 1.0000e-10 1.0000e-10 1.0034e-02 4.0954e+00 + 4.2000e+00 -9.2290e+00 2.3884e-03 9.9761e-01 9.3292e-02 9.0671e-01 1.0000e-10 1.0000e-10 1.0045e-02 4.1954e+00 + 4.3000e+00 -9.2299e+00 2.3353e-03 9.9766e-01 9.1384e-02 9.0862e-01 1.0000e-10 1.0000e-10 1.0055e-02 4.2954e+00 + 4.4000e+00 -9.2308e+00 2.2844e-03 9.9772e-01 8.9552e-02 9.1045e-01 1.0000e-10 1.0000e-10 1.0064e-02 4.3954e+00 + 4.5000e+00 -9.2316e+00 2.2358e-03 9.9776e-01 8.7792e-02 9.1221e-01 1.0000e-10 1.0000e-10 1.0073e-02 4.4954e+00 + 4.6000e+00 -9.2324e+00 2.1891e-03 9.9781e-01 8.6101e-02 9.1390e-01 1.0000e-10 1.0000e-10 1.0082e-02 4.5954e+00 + 4.7000e+00 -9.2332e+00 2.1444e-03 9.9786e-01 8.4473e-02 9.1553e-01 1.0000e-10 1.0000e-10 1.0090e-02 4.6954e+00 + 4.8000e+00 -9.2339e+00 2.1014e-03 9.9790e-01 8.2906e-02 9.1709e-01 1.0000e-10 1.0000e-10 1.0098e-02 4.7954e+00 + 4.9000e+00 -9.2346e+00 2.0602e-03 9.9794e-01 8.1396e-02 9.1860e-01 1.0000e-10 1.0000e-10 1.0106e-02 4.8954e+00 + 5.0000e+00 -9.2353e+00 2.0205e-03 9.9798e-01 7.9940e-02 9.2006e-01 1.0000e-10 1.0000e-10 1.0114e-02 4.9954e+00 + 5.1000e+00 -9.2359e+00 1.9824e-03 9.9802e-01 7.8535e-02 9.2146e-01 1.0000e-10 1.0000e-10 1.0121e-02 5.0954e+00 + 5.2000e+00 -9.2366e+00 1.9456e-03 9.9805e-01 7.7179e-02 9.2282e-01 1.0000e-10 1.0000e-10 1.0128e-02 5.1954e+00 + 5.3000e+00 -9.2372e+00 1.9102e-03 9.9809e-01 7.5869e-02 9.2413e-01 1.0000e-10 1.0000e-10 1.0135e-02 5.2954e+00 + 5.4000e+00 -9.2378e+00 1.8761e-03 9.9812e-01 7.4603e-02 9.2540e-01 1.0000e-10 1.0000e-10 1.0141e-02 5.3954e+00 + 5.5000e+00 -9.2383e+00 1.8432e-03 9.9816e-01 7.3379e-02 9.2662e-01 1.0000e-10 1.0000e-10 1.0148e-02 5.4954e+00 + 5.6000e+00 -9.2389e+00 1.8114e-03 9.9819e-01 7.2194e-02 9.2781e-01 1.0000e-10 1.0000e-10 1.0154e-02 5.5954e+00 + 5.7000e+00 -9.2394e+00 1.7806e-03 9.9822e-01 7.1046e-02 9.2895e-01 1.0000e-10 1.0000e-10 1.0159e-02 5.6954e+00 + 5.8000e+00 -9.2399e+00 1.7509e-03 9.9825e-01 6.9935e-02 9.3006e-01 1.0000e-10 1.0000e-10 1.0165e-02 5.7954e+00 + 5.9000e+00 -9.2404e+00 1.7222e-03 9.9828e-01 6.8858e-02 9.3114e-01 1.0000e-10 1.0000e-10 1.0171e-02 5.8954e+00 + 6.0000e+00 -9.2409e+00 1.6944e-03 9.9831e-01 6.7814e-02 9.3219e-01 1.0000e-10 1.0000e-10 1.0176e-02 5.9954e+00 6.1000e+00 -9.2414e+00 1.6675e-03 9.9833e-01 6.6801e-02 9.3320e-01 1.0000e-10 1.0000e-10 1.0181e-02 6.0954e+00 - 6.2000e+00 -9.2418e+00 1.6415e-03 9.9836e-01 6.5818e-02 9.3418e-01 1.0000e-10 1.0000e-10 1.0186e-02 6.1954e+00 - 6.3000e+00 -9.2422e+00 1.6162e-03 9.9838e-01 6.4864e-02 9.3514e-01 1.0000e-10 1.0000e-10 1.0191e-02 6.2954e+00 - 6.4000e+00 -9.2427e+00 1.5917e-03 9.9841e-01 6.3936e-02 9.3606e-01 1.0000e-10 1.0000e-10 1.0196e-02 6.3953e+00 - 6.5000e+00 -9.2431e+00 1.5680e-03 9.9843e-01 6.3035e-02 9.3697e-01 1.0000e-10 1.0000e-10 1.0200e-02 6.4953e+00 - 6.6000e+00 -9.2435e+00 1.5449e-03 9.9846e-01 6.2159e-02 9.3784e-01 1.0000e-10 1.0000e-10 1.0205e-02 6.5953e+00 - 6.7000e+00 -9.2439e+00 1.5225e-03 9.9848e-01 6.1307e-02 9.3869e-01 1.0000e-10 1.0000e-10 1.0209e-02 6.6953e+00 - 6.8000e+00 -9.2442e+00 1.5008e-03 9.9850e-01 6.0478e-02 9.3952e-01 1.0000e-10 1.0000e-10 1.0213e-02 6.7953e+00 - 6.9000e+00 -9.2446e+00 1.4796e-03 9.9852e-01 5.9671e-02 9.4033e-01 1.0000e-10 1.0000e-10 1.0218e-02 6.8953e+00 - 7.0000e+00 -9.2450e+00 1.4591e-03 9.9854e-01 5.8885e-02 9.4111e-01 1.0000e-10 1.0000e-10 1.0222e-02 6.9953e+00 - 7.1000e+00 -9.2453e+00 1.4391e-03 9.9856e-01 5.8120e-02 9.4188e-01 1.0000e-10 1.0000e-10 1.0225e-02 7.0953e+00 - 7.2000e+00 -9.2457e+00 1.4196e-03 9.9858e-01 5.7375e-02 9.4263e-01 1.0000e-10 1.0000e-10 1.0229e-02 7.1953e+00 - 7.3000e+00 -9.2460e+00 1.4007e-03 9.9860e-01 5.6648e-02 9.4335e-01 1.0000e-10 1.0000e-10 1.0233e-02 7.2953e+00 + 6.2000e+00 -9.2418e+00 1.6415e-03 9.9836e-01 6.5817e-02 9.3418e-01 1.0000e-10 1.0000e-10 1.0186e-02 6.1954e+00 + 6.3000e+00 -9.2422e+00 1.6162e-03 9.9838e-01 6.4863e-02 9.3514e-01 1.0000e-10 1.0000e-10 1.0191e-02 6.2953e+00 + 6.4000e+00 -9.2427e+00 1.5917e-03 9.9841e-01 6.3935e-02 9.3606e-01 1.0000e-10 1.0000e-10 1.0196e-02 6.3953e+00 + 6.5000e+00 -9.2431e+00 1.5680e-03 9.9843e-01 6.3034e-02 9.3697e-01 1.0000e-10 1.0000e-10 1.0200e-02 6.4953e+00 + 6.6000e+00 -9.2435e+00 1.5449e-03 9.9846e-01 6.2158e-02 9.3784e-01 1.0000e-10 1.0000e-10 1.0205e-02 6.5953e+00 + 6.7000e+00 -9.2439e+00 1.5225e-03 9.9848e-01 6.1306e-02 9.3869e-01 1.0000e-10 1.0000e-10 1.0209e-02 6.6953e+00 + 6.8000e+00 -9.2442e+00 1.5007e-03 9.9850e-01 6.0477e-02 9.3952e-01 1.0000e-10 1.0000e-10 1.0213e-02 6.7953e+00 + 6.9000e+00 -9.2446e+00 1.4796e-03 9.9852e-01 5.9670e-02 9.4033e-01 1.0000e-10 1.0000e-10 1.0217e-02 6.8953e+00 + 7.0000e+00 -9.2450e+00 1.4591e-03 9.9854e-01 5.8885e-02 9.4112e-01 1.0000e-10 1.0000e-10 1.0221e-02 6.9953e+00 + 7.1000e+00 -9.2453e+00 1.4391e-03 9.9856e-01 5.8119e-02 9.4188e-01 1.0000e-10 1.0000e-10 1.0225e-02 7.0953e+00 + 7.2000e+00 -9.2457e+00 1.4196e-03 9.9858e-01 5.7374e-02 9.4263e-01 1.0000e-10 1.0000e-10 1.0229e-02 7.1953e+00 + 7.3000e+00 -9.2460e+00 1.4007e-03 9.9860e-01 5.6647e-02 9.4335e-01 1.0000e-10 1.0000e-10 1.0233e-02 7.2953e+00 7.4000e+00 -9.2463e+00 1.3823e-03 9.9862e-01 5.5939e-02 9.4406e-01 1.0000e-10 1.0000e-10 1.0236e-02 7.3953e+00 - 7.5000e+00 -9.2466e+00 1.3643e-03 9.9864e-01 5.5249e-02 9.4475e-01 1.0000e-10 1.0000e-10 1.0240e-02 7.4953e+00 + 7.5000e+00 -9.2466e+00 1.3643e-03 9.9864e-01 5.5248e-02 9.4475e-01 1.0000e-10 1.0000e-10 1.0240e-02 7.4953e+00 7.6000e+00 -9.2469e+00 1.3468e-03 9.9865e-01 5.4574e-02 9.4543e-01 1.0000e-10 1.0000e-10 1.0243e-02 7.5953e+00 - 7.7000e+00 -9.2472e+00 1.3298e-03 9.9867e-01 5.3917e-02 9.4608e-01 1.0000e-10 1.0000e-10 1.0247e-02 7.6953e+00 - 7.8000e+00 -9.2475e+00 1.3132e-03 9.9869e-01 5.3275e-02 9.4673e-01 1.0000e-10 1.0000e-10 1.0250e-02 7.7953e+00 - 7.9000e+00 -9.2478e+00 1.2969e-03 9.9870e-01 5.2648e-02 9.4735e-01 1.0000e-10 1.0000e-10 1.0253e-02 7.8953e+00 - 8.0000e+00 -9.2481e+00 1.2811e-03 9.9872e-01 5.2035e-02 9.4796e-01 1.0000e-10 1.0000e-10 1.0256e-02 7.9953e+00 - 8.1000e+00 -9.2484e+00 1.2657e-03 9.9873e-01 5.1437e-02 9.4856e-01 1.0000e-10 1.0000e-10 1.0259e-02 8.0953e+00 + 7.7000e+00 -9.2472e+00 1.3298e-03 9.9867e-01 5.3916e-02 9.4608e-01 1.0000e-10 1.0000e-10 1.0247e-02 7.6953e+00 + 7.8000e+00 -9.2475e+00 1.3131e-03 9.9869e-01 5.3274e-02 9.4673e-01 1.0000e-10 1.0000e-10 1.0250e-02 7.7953e+00 + 7.9000e+00 -9.2478e+00 1.2969e-03 9.9870e-01 5.2647e-02 9.4735e-01 1.0000e-10 1.0000e-10 1.0253e-02 7.8953e+00 + 8.0000e+00 -9.2481e+00 1.2811e-03 9.9872e-01 5.2035e-02 9.4797e-01 1.0000e-10 1.0000e-10 1.0256e-02 7.9953e+00 + 8.1000e+00 -9.2484e+00 1.2657e-03 9.9873e-01 5.1436e-02 9.4856e-01 1.0000e-10 1.0000e-10 1.0259e-02 8.0953e+00 8.2000e+00 -9.2486e+00 1.2506e-03 9.9875e-01 5.0852e-02 9.4915e-01 1.0000e-10 1.0000e-10 1.0262e-02 8.1953e+00 - 8.3000e+00 -9.2489e+00 1.2359e-03 9.9876e-01 5.0281e-02 9.4972e-01 1.0000e-10 1.0000e-10 1.0265e-02 8.2953e+00 - 8.4000e+00 -9.2491e+00 1.2216e-03 9.9878e-01 4.9722e-02 9.5028e-01 1.0000e-10 1.0000e-10 1.0268e-02 8.3953e+00 - 8.5000e+00 -9.2494e+00 1.2075e-03 9.9879e-01 4.9175e-02 9.5082e-01 1.0000e-10 1.0000e-10 1.0271e-02 8.4953e+00 - 8.6000e+00 -9.2496e+00 1.1938e-03 9.9881e-01 4.8641e-02 9.5136e-01 1.0000e-10 1.0000e-10 1.0273e-02 8.5953e+00 + 8.3000e+00 -9.2489e+00 1.2359e-03 9.9876e-01 5.0280e-02 9.4972e-01 1.0000e-10 1.0000e-10 1.0265e-02 8.2953e+00 + 8.4000e+00 -9.2491e+00 1.2215e-03 9.9878e-01 4.9721e-02 9.5028e-01 1.0000e-10 1.0000e-10 1.0268e-02 8.3953e+00 + 8.5000e+00 -9.2494e+00 1.2075e-03 9.9879e-01 4.9175e-02 9.5083e-01 1.0000e-10 1.0000e-10 1.0271e-02 8.4953e+00 + 8.6000e+00 -9.2496e+00 1.1938e-03 9.9881e-01 4.8640e-02 9.5136e-01 1.0000e-10 1.0000e-10 1.0273e-02 8.5953e+00 8.7000e+00 -9.2499e+00 1.1804e-03 9.9882e-01 4.8117e-02 9.5188e-01 1.0000e-10 1.0000e-10 1.0276e-02 8.6953e+00 8.8000e+00 -9.2501e+00 1.1673e-03 9.9883e-01 4.7605e-02 9.5239e-01 1.0000e-10 1.0000e-10 1.0278e-02 8.7953e+00 8.9000e+00 -9.2503e+00 1.1544e-03 9.9885e-01 4.7104e-02 9.5290e-01 1.0000e-10 1.0000e-10 1.0281e-02 8.8953e+00 - 9.0000e+00 -9.2505e+00 1.1419e-03 9.9886e-01 4.6614e-02 9.5339e-01 1.0000e-10 1.0000e-10 1.0283e-02 8.9953e+00 - 9.1000e+00 -9.2507e+00 1.1296e-03 9.9887e-01 4.6133e-02 9.5387e-01 1.0000e-10 1.0000e-10 1.0286e-02 9.0953e+00 + 9.0000e+00 -9.2505e+00 1.1419e-03 9.9886e-01 4.6613e-02 9.5339e-01 1.0000e-10 1.0000e-10 1.0283e-02 8.9953e+00 + 9.1000e+00 -9.2507e+00 1.1296e-03 9.9887e-01 4.6132e-02 9.5387e-01 1.0000e-10 1.0000e-10 1.0286e-02 9.0953e+00 9.2000e+00 -9.2510e+00 1.1176e-03 9.9888e-01 4.5662e-02 9.5434e-01 1.0000e-10 1.0000e-10 1.0288e-02 9.1953e+00 - 9.3000e+00 -9.2512e+00 1.1059e-03 9.9889e-01 4.5201e-02 9.5480e-01 1.0000e-10 1.0000e-10 1.0291e-02 9.2953e+00 - 9.4000e+00 -9.2514e+00 1.0943e-03 9.9891e-01 4.4749e-02 9.5525e-01 1.0000e-10 1.0000e-10 1.0293e-02 9.3953e+00 - 9.5000e+00 -9.2516e+00 1.0831e-03 9.9892e-01 4.4306e-02 9.5569e-01 1.0000e-10 1.0000e-10 1.0295e-02 9.4953e+00 + 9.3000e+00 -9.2512e+00 1.1058e-03 9.9889e-01 4.5200e-02 9.5480e-01 1.0000e-10 1.0000e-10 1.0291e-02 9.2953e+00 + 9.4000e+00 -9.2514e+00 1.0943e-03 9.9891e-01 4.4748e-02 9.5525e-01 1.0000e-10 1.0000e-10 1.0293e-02 9.3953e+00 + 9.5000e+00 -9.2516e+00 1.0830e-03 9.9892e-01 4.4305e-02 9.5569e-01 1.0000e-10 1.0000e-10 1.0295e-02 9.4953e+00 9.6000e+00 -9.2518e+00 1.0720e-03 9.9893e-01 4.3871e-02 9.5613e-01 1.0000e-10 1.0000e-10 1.0297e-02 9.5953e+00 - 9.7000e+00 -9.2519e+00 1.0612e-03 9.9894e-01 4.3445e-02 9.5655e-01 1.0000e-10 1.0000e-10 1.0299e-02 9.6953e+00 + 9.7000e+00 -9.2519e+00 1.0612e-03 9.9894e-01 4.3445e-02 9.5656e-01 1.0000e-10 1.0000e-10 1.0299e-02 9.6953e+00 9.8000e+00 -9.2521e+00 1.0506e-03 9.9895e-01 4.3027e-02 9.5697e-01 1.0000e-10 1.0000e-10 1.0301e-02 9.7953e+00 - 9.9000e+00 -9.2523e+00 1.0402e-03 9.9896e-01 4.2618e-02 9.5738e-01 1.0000e-10 1.0000e-10 1.0304e-02 9.8953e+00 - 1.0000e+01 -9.2525e+00 1.0300e-03 9.9897e-01 4.2215e-02 9.5778e-01 1.0000e-10 1.0000e-10 1.0306e-02 9.9953e+00 + 9.9000e+00 -9.2523e+00 1.0402e-03 9.9896e-01 4.2617e-02 9.5738e-01 1.0000e-10 1.0000e-10 1.0303e-02 9.8953e+00 + 1.0000e+01 -9.2525e+00 1.0300e-03 9.9897e-01 4.2215e-02 9.5778e-01 1.0000e-10 1.0000e-10 1.0305e-02 9.9953e+00 diff --git a/ex11.out b/ex11.out index 6bb0667a..b95f8075 100644 --- a/ex11.out +++ b/ex11.out @@ -59,17 +59,16 @@ Initial solution 0. CaCl2 pH = 6.995 Charge balance pe = 13.632 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 152 - Density (g/cm³) = 0.99710 + Specific Conductance (µS/cm, 25°C) = 152 + Density (g/cm³) = 0.99710 Volume (L) = 1.00298 + Viscosity (mPa s) = 0.89067 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.800e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.950e-20 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = 4.519e-18 + Total alkalinity (eq/kg) = 2.687e-21 + Temperature (°C) = 25.00 + Electrical balance (eq) = 4.260e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110124e+02 @@ -78,16 +77,17 @@ Initial solution 0. CaCl2 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.058e-07 1.012e-07 -6.976 -6.995 -0.019 0.00 - OH- 1.049e-07 1.000e-07 -6.979 -7.000 -0.021 -4.10 + H+ 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 0.00 + OH- 1.049e-07 1.001e-07 -6.979 -7.000 -0.021 -4.10 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 Ca 6.000e-04 Ca+2 6.000e-04 4.983e-04 -3.222 -3.302 -0.081 -18.10 - CaOH+ 8.569e-10 8.174e-10 -9.067 -9.088 -0.020 (0) + CaOH+ 8.570e-10 8.175e-10 -9.067 -9.087 -0.020 (0) Cl 1.200e-03 Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 18.08 + HCl 3.981e-11 3.988e-11 -10.400 -10.399 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 28.61 O(0) 5.351e-04 @@ -118,26 +118,25 @@ Initial solution 1. Initial solution for column pH = 6.997 Charge balance pe = 13.630 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 145 - Density (g/cm³) = 0.99711 + Specific Conductance (µS/cm, 25°C) = 145 + Density (g/cm³) = 0.99711 Volume (L) = 1.00301 + Viscosity (mPa s) = 0.89020 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.200e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -9.247e-19 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -9.243e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3 + Iterations = 3 (7 overall) Total H = 1.110124e+02 Total O = 5.551035e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.045e-07 1.007e-07 -6.981 -6.997 -0.016 0.00 OH- 1.045e-07 1.005e-07 -6.981 -6.998 -0.017 -4.10 @@ -211,7 +210,7 @@ Reading input data for simulation 3. 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. -------------------------------- -End of Run after 1.969 Seconds. -------------------------------- +WARNING: +Calculating transport: 40 (mobile) cells, 100 shifts, 4 mixruns... + diff --git a/ex11trn.sel b/ex11trn.sel index c147c07b..3b0c3ea9 100644 --- a/ex11trn.sel +++ b/ex11trn.sel @@ -52,51 +52,51 @@ 50 9.689960048286e-04 1.051253532901e-03 2.310039951582e-04 0.000000000000e+00 1.262500000000e+00 51 9.549633447245e-04 1.071800523379e-03 2.450366552621e-04 0.000000000000e+00 1.287500000000e+00 52 9.356347670799e-04 1.089900980030e-03 2.643652329064e-04 0.000000000000e+00 1.312500000000e+00 - 53 9.097384638239e-04 1.105766147280e-03 2.902615361621e-04 0.000000000000e+00 1.337500000000e+00 - 54 8.761960899973e-04 1.119606249493e-03 3.238039099883e-04 0.000000000000e+00 1.362500000000e+00 - 55 8.344533301406e-04 1.131625845338e-03 3.655466698447e-04 0.000000000000e+00 1.387500000000e+00 - 56 7.847919650473e-04 1.142020362046e-03 4.152080349376e-04 0.000000000000e+00 1.412500000000e+00 - 57 7.284538372957e-04 1.150973656035e-03 4.715461626889e-04 3.531139638933e-28 1.437500000000e+00 - 58 6.674661295228e-04 1.158656441394e-03 5.325338704614e-04 4.216133165437e-26 1.462500000000e+00 - 59 6.042301758575e-04 1.165225432017e-03 5.957698241264e-04 2.112623923727e-24 1.487500000000e+00 - 60 5.410707042899e-04 1.170823053924e-03 6.589292956936e-04 9.154192216180e-23 1.512500000000e+00 - 61 4.799177066703e-04 1.175577598780e-03 7.200822933128e-04 3.514353862126e-21 1.537500000000e+00 - 62 4.221746364517e-04 1.179603706072e-03 7.778253635310e-04 1.207213751775e-19 1.562500000000e+00 - 63 3.687296865687e-04 1.183003078326e-03 8.312703134136e-04 3.694071260171e-18 1.587500000000e+00 - 64 3.200378094464e-04 1.185865350144e-03 8.799621905353e-04 1.035721722426e-16 1.612500000000e+00 - 65 2.762284431581e-04 1.188269047043e-03 9.237715568180e-04 2.657316482822e-15 1.637500000000e+00 - 66 2.371960440987e-04 1.190282583742e-03 9.628039557569e-04 6.272120668585e-14 1.662500000000e+00 - 67 2.026802660674e-04 1.191965263410e-03 9.973197311050e-04 1.404108204584e-12 1.687500000000e+00 - 68 1.723175379751e-04 1.193368249525e-03 1.027682402586e-03 2.970943174902e-11 1.712500000000e+00 - 69 1.456986526363e-04 1.194535490349e-03 1.054300174205e-03 5.865691826211e-10 1.737500000000e+00 - 70 1.223834694922e-04 1.195504582884e-03 1.077593516928e-03 1.150677987307e-08 1.762500000000e+00 - 71 1.019262303182e-04 1.196307568531e-03 1.097657241061e-03 2.082643004041e-07 1.787500000000e+00 - 72 8.381480436918e-05 1.196971656899e-03 1.109525476379e-03 3.329859615687e-06 1.812500000000e+00 - 73 6.668225222814e-05 1.197519877322e-03 1.024937206814e-03 5.419027046984e-05 1.837500000000e+00 - 74 5.053198367602e-05 1.197971659937e-03 7.350507107170e-04 2.072086527979e-04 1.862500000000e+00 - 75 3.879701357378e-05 1.198343349753e-03 5.356918142764e-04 3.127555860714e-04 1.887500000000e+00 - 76 3.007678322702e-05 1.198648658204e-03 4.021188008050e-04 3.839022079816e-04 1.912500000000e+00 - 77 2.344463549462e-05 1.198899057198e-03 3.068522371353e-04 4.348515636834e-04 1.937500000000e+00 - 78 1.834047972287e-05 1.199104120994e-03 2.366187847883e-04 4.725203677434e-04 1.962500000000e+00 - 79 1.438416333564e-05 1.199271821253e-03 1.838015689026e-04 5.009071338802e-04 1.987500000000e+00 - 80 1.130287552739e-05 1.199408780438e-03 1.435541337098e-04 5.225714953810e-04 2.012500000000e+00 - 81 8.894854153962e-06 1.199520488471e-03 1.125953626029e-04 5.392548916213e-04 2.037500000000e+00 - 82 7.008145850693e-06 1.199611487223e-03 8.861328634916e-05 5.521892839000e-04 2.062500000000e+00 - 83 5.526939767786e-06 1.199685527006e-03 6.993373976925e-05 5.622696602315e-04 2.087500000000e+00 - 84 4.362237388587e-06 1.199745698858e-03 5.532050326413e-05 5.701586296738e-04 2.112500000000e+00 - 85 3.445231625545e-06 1.199794545991e-03 4.384740221973e-05 5.763536830775e-04 2.137500000000e+00 - 86 2.722483623453e-06 1.199834157394e-03 3.481279241042e-05 5.812323619841e-04 2.162500000000e+00 - 87 2.152343734104e-06 1.199866246233e-03 2.768046311988e-05 5.850835965738e-04 2.187500000000e+00 - 88 1.702259901960e-06 1.199892215323e-03 2.203774543465e-05 5.881299973329e-04 2.212500000000e+00 - 89 1.346733078573e-06 1.199913211686e-03 1.756522033577e-05 5.905440232939e-04 2.237500000000e+00 - 90 1.065752199265e-06 1.199930171882e-03 1.401446577203e-05 5.924598910153e-04 2.262500000000e+00 - 91 8.435890597541e-07 1.199943859609e-03 1.119149963090e-05 5.939824556558e-04 2.287500000000e+00 - 92 6.678659094570e-07 1.199954896813e-03 8.944331672510e-06 5.951939012101e-04 2.312500000000e+00 - 93 5.288312745831e-07 1.199963789378e-03 7.153523667569e-06 5.961588225299e-04 2.337500000000e+00 - 94 4.187957414297e-07 1.199970948302e-03 5.724978920851e-06 5.969281126697e-04 2.362500000000e+00 - 95 3.316912256301e-07 1.199976707113e-03 4.584400974209e-06 5.975419539008e-04 2.387500000000e+00 - 96 2.627259549669e-07 1.199981336185e-03 3.673012861141e-06 5.980321305926e-04 2.412500000000e+00 - 97 2.081138874062e-07 1.199985054463e-03 2.944235324056e-06 5.984238253949e-04 2.437500000000e+00 - 98 1.648621779906e-07 1.199988039067e-03 2.361099156762e-06 5.987370193332e-04 2.462500000000e+00 - 99 1.306040218668e-07 1.199990433149e-03 1.894222603771e-06 5.989875866877e-04 2.487500000000e+00 - 100 1.034670378707e-07 1.199992352295e-03 1.520225735774e-06 5.991881536137e-04 2.512500000000e+00 + 53 9.097384638238e-04 1.105766147280e-03 2.902615361621e-04 0.000000000000e+00 1.337500000000e+00 + 54 8.761960899973e-04 1.119606249493e-03 3.238039099884e-04 0.000000000000e+00 1.362500000000e+00 + 55 8.344533301405e-04 1.131625845338e-03 3.655466698448e-04 0.000000000000e+00 1.387500000000e+00 + 56 7.847919650473e-04 1.142020362046e-03 4.152080349377e-04 0.000000000000e+00 1.412500000000e+00 + 57 7.284538372956e-04 1.150973656035e-03 4.715461626890e-04 3.531139650447e-28 1.437500000000e+00 + 58 6.674661295227e-04 1.158656441394e-03 5.325338704615e-04 4.216133178628e-26 1.462500000000e+00 + 59 6.042301758574e-04 1.165225432017e-03 5.957698241264e-04 2.112623929983e-24 1.487500000000e+00 + 60 5.410707042898e-04 1.170823053924e-03 6.589292956936e-04 9.154192241727e-23 1.512500000000e+00 + 61 4.799177066702e-04 1.175577598780e-03 7.200822933128e-04 3.514353871319e-21 1.537500000000e+00 + 62 4.221746364517e-04 1.179603706072e-03 7.778253635310e-04 1.207213754715e-19 1.562500000000e+00 + 63 3.687296865687e-04 1.183003078326e-03 8.312703134136e-04 3.694071268522e-18 1.587500000000e+00 + 64 3.200378094464e-04 1.185865350144e-03 8.799621905353e-04 1.035721724574e-16 1.612500000000e+00 + 65 2.762284431581e-04 1.188269047043e-03 9.237715568181e-04 2.657316487854e-15 1.637500000000e+00 + 66 2.371960440987e-04 1.190282583742e-03 9.628039557569e-04 6.272120679345e-14 1.662500000000e+00 + 67 2.026802660674e-04 1.191965263410e-03 9.973197311050e-04 1.404108206719e-12 1.687500000000e+00 + 68 1.723175379750e-04 1.193368249525e-03 1.027682402586e-03 2.970943178905e-11 1.712500000000e+00 + 69 1.456986526363e-04 1.194535490349e-03 1.054300174205e-03 5.865691832992e-10 1.737500000000e+00 + 70 1.223834694922e-04 1.195504582884e-03 1.077593516928e-03 1.150677988409e-08 1.762500000000e+00 + 71 1.019262303181e-04 1.196307568531e-03 1.097657241060e-03 2.082643005687e-07 1.787500000000e+00 + 72 8.381480436901e-05 1.196971656899e-03 1.109525476375e-03 3.329859617620e-06 1.812500000000e+00 + 73 6.668225222763e-05 1.197519877322e-03 1.024937206780e-03 5.419027048699e-05 1.837500000000e+00 + 74 5.053198367588e-05 1.197971659937e-03 7.350507107017e-04 2.072086528056e-04 1.862500000000e+00 + 75 3.879701357384e-05 1.198343349753e-03 5.356918142740e-04 3.127555860725e-04 1.887500000000e+00 + 76 3.007678322714e-05 1.198648658204e-03 4.021188008075e-04 3.839022079803e-04 1.912500000000e+00 + 77 2.344463549477e-05 1.198899057198e-03 3.068522371398e-04 4.348515636811e-04 1.937500000000e+00 + 78 1.834047972303e-05 1.199104120994e-03 2.366187847935e-04 4.725203677407e-04 1.962500000000e+00 + 79 1.438416333579e-05 1.199271821253e-03 1.838015689079e-04 5.009071338775e-04 1.987500000000e+00 + 80 1.130287552752e-05 1.199408780438e-03 1.435541337147e-04 5.225714953785e-04 2.012500000000e+00 + 81 8.894854154079e-06 1.199520488471e-03 1.125953626074e-04 5.392548916190e-04 2.037500000000e+00 + 82 7.008145850795e-06 1.199611487223e-03 8.861328635320e-05 5.521892838979e-04 2.062500000000e+00 + 83 5.526939767874e-06 1.199685527006e-03 6.993373977280e-05 5.622696602297e-04 2.087500000000e+00 + 84 4.362237388662e-06 1.199745698858e-03 5.532050326723e-05 5.701586296722e-04 2.112500000000e+00 + 85 3.445231625609e-06 1.199794545991e-03 4.384740222240e-05 5.763536830762e-04 2.137500000000e+00 + 86 2.722483623507e-06 1.199834157394e-03 3.481279241271e-05 5.812323619830e-04 2.162500000000e+00 + 87 2.152343734149e-06 1.199866246233e-03 2.768046312183e-05 5.850835965728e-04 2.187500000000e+00 + 88 1.702259901998e-06 1.199892215323e-03 2.203774543631e-05 5.881299973321e-04 2.212500000000e+00 + 89 1.346733078605e-06 1.199913211686e-03 1.756522033718e-05 5.905440232932e-04 2.237500000000e+00 + 90 1.065752199291e-06 1.199930171882e-03 1.401446577322e-05 5.924598910147e-04 2.262500000000e+00 + 91 8.435890597760e-07 1.199943859609e-03 1.119149963190e-05 5.939824556553e-04 2.287500000000e+00 + 92 6.678659094751e-07 1.199954896813e-03 8.944331673348e-06 5.951939012097e-04 2.312500000000e+00 + 93 5.288312745980e-07 1.199963789378e-03 7.153523668271e-06 5.961588225295e-04 2.337500000000e+00 + 94 4.187957414419e-07 1.199970948302e-03 5.724978921438e-06 5.969281126694e-04 2.362500000000e+00 + 95 3.316912256402e-07 1.199976707113e-03 4.584400974699e-06 5.975419539006e-04 2.387500000000e+00 + 96 2.627259549752e-07 1.199981336185e-03 3.673012861550e-06 5.980321305924e-04 2.412500000000e+00 + 97 2.081138874130e-07 1.199985054463e-03 2.944235324396e-06 5.984238253947e-04 2.437500000000e+00 + 98 1.648621779962e-07 1.199988039067e-03 2.361099157045e-06 5.987370193330e-04 2.462500000000e+00 + 99 1.306040218714e-07 1.199990433149e-03 1.894222604006e-06 5.989875866876e-04 2.487500000000e+00 + 100 1.034670378744e-07 1.199992352295e-03 1.520225735969e-06 5.991881536136e-04 2.512500000000e+00 diff --git a/ex12.out b/ex12.out index cdc1e3be..b7047e21 100644 --- a/ex12.out +++ b/ex12.out @@ -52,7 +52,11 @@ Reading input data for simulation 1. 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 0.695 Seconds. -------------------------------- +WARNING: +Calculating transport: 60 (mobile) cells, 60 shifts, 0 mixruns... + + +WARNING: +Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns... + diff --git a/ex12.sel b/ex12.sel index ef0cd86c..3aeab6d2 100644 --- a/ex12.sel +++ b/ex12.sel @@ -2,7 +2,8 @@ -99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 0.166667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 + 0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01 + 0.166666 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 0.499999 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 1.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 @@ -62,63 +63,64 @@ 19.1666 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 0.166667 2.173421535788e+01 2.173403615954e+01 2.265963837557e+00 2.269804797034e+01 - 0.499999 1.732877881413e+01 1.732819001088e+01 6.671809981458e+00 2.011807085414e+01 - 0.833333 1.328084086748e+01 1.327978568454e+01 1.072021430460e+01 1.760856603206e+01 - 1.16667 9.764795286473e+00 9.763307030582e+00 1.423669295686e+01 1.521227157408e+01 - 1.5 6.876991640216e+00 6.875215357905e+00 1.712478462910e+01 1.296595961052e+01 - 1.83333 4.633455928133e+00 4.631602980051e+00 1.936839700749e+01 1.089879733964e+01 - 2.16666 2.983966658034e+00 2.982242889567e+00 2.101775709912e+01 9.031344427786e+00 - 2.5 1.835677067050e+00 1.834226374342e+00 2.216577361582e+01 7.375229710913e+00 - 2.83333 1.078314727713e+00 1.077198297068e+00 2.292280169465e+01 5.933476222847e+00 - 3.16666 6.047305557783e-01 6.039382767880e-01 2.339606171644e+01 4.701379781822e+00 - 3.5 3.237709470080e-01 3.232490525611e-01 2.367675094204e+01 3.667800399955e+00 - 3.83333 1.655104664086e-01 1.651896627990e-01 2.383481033299e+01 2.816701882845e+00 - 4.16666 8.080257204240e-02 8.061777229689e-02 2.391938222449e+01 2.128773573946e+00 - 4.5 3.768568646672e-02 3.758557520644e-02 2.396241442239e+01 1.582986272154e+00 - 4.83333 1.679767756894e-02 1.674652868444e-02 2.398325346955e+01 1.157966472263e+00 - 5.16666 7.158752063679e-03 7.134045500715e-03 2.399286595323e+01 8.331126368302e-01 - 5.49999 2.918449214332e-03 2.907143229927e-03 2.399709285587e+01 5.894176946330e-01 - 5.83333 1.138722696040e-03 1.133812460274e-03 2.399886618691e+01 4.099979928623e-01 - 6.16666 4.254688736287e-04 4.234417524551e-04 2.399957655782e+01 2.803568840130e-01 - 6.49999 1.523139982618e-04 1.515173752161e-04 2.399984848234e+01 1.884293356575e-01 - 6.83333 5.227267557720e-05 5.197429168579e-05 2.399994802552e+01 1.244625136586e-01 - 7.16666 1.720732480116e-05 1.710067686693e-05 2.399998289920e+01 8.078763518550e-02 - 7.49999 5.436192373459e-06 5.399780020706e-06 2.399999460014e+01 5.153271367857e-02 - 7.83333 1.649130959657e-06 1.637243353841e-06 2.399999836271e+01 3.231654723820e-02 - 8.16666 4.806491381349e-07 4.769347036498e-07 2.399999952304e+01 1.995365519989e-02 - 8.49999 1.346725366297e-07 1.335606226384e-07 2.399999986642e+01 1.218958904341e-02 - 8.83332 3.634765898121e-08 3.602792250397e-08 2.399999996396e+01 7.477287156792e-03 - 9.16666 9.688623034758e-09 9.597781456108e-09 2.399999999040e+01 4.798487471579e-03 - 9.49999 3.521368975345e-09 3.486221174468e-09 2.399999999651e+01 3.529761278079e-03 - 9.83332 5.266906600210e-09 5.215747970437e-09 2.399999999478e+01 3.350250042338e-03 - 10.1667 1.826871464229e-08 1.810246493761e-08 2.399999998189e+01 4.187235209478e-03 - 10.5 6.734356349056e-08 6.676736728795e-08 2.399999993323e+01 6.195716015130e-03 - 10.8333 2.402639314420e-07 2.383343475316e-07 2.399999976165e+01 9.768664014259e-03 - 11.1667 8.242843018529e-07 8.180891310040e-07 2.399999918189e+01 1.557505013667e-02 - 11.5 2.716922549622e-06 2.697877300163e-06 2.399999730209e+01 2.462264894765e-02 - 11.8333 8.598959192629e-06 8.542946913445e-06 2.399999145700e+01 3.834165440595e-02 - 12.1667 2.611819663843e-05 2.596074280433e-05 2.399997403917e+01 5.868305693760e-02 - 12.5 7.608967015818e-05 7.566701745557e-05 2.399992433285e+01 8.822247450201e-02 - 12.8333 2.124941138159e-04 2.114118449108e-04 2.399978858796e+01 1.302558794738e-01 - 13.1667 5.685367828663e-04 5.658959587642e-04 2.399943410375e+01 1.888688939345e-01 - 13.5 1.456506511045e-03 1.450373187812e-03 2.399854962640e+01 2.689568433456e-01 - 13.8333 3.570772369452e-03 3.557230846941e-03 2.399644276858e+01 3.761696764504e-01 - 14.1667 8.372702446682e-03 8.344318209058e-03 2.399165568100e+01 5.167554989993e-01 - 14.5 1.876668623423e-02 1.871028306249e-02 2.398128971588e+01 6.972801618698e-01 - 14.8333 4.018855158439e-02 4.008246069508e-02 2.395991753791e+01 9.242091443387e-01 - 15.1667 8.218587185627e-02 8.199729506133e-02 2.391800270314e+01 1.203352315083e+00 - 15.5 1.604262488969e-01 1.601100284707e-01 2.383988996926e+01 1.539191520809e+00 - 15.8333 2.987859018573e-01 2.982865097082e-01 2.370171348750e+01 1.934133647612e+00 - 16.1667 5.307585250720e-01 5.300169112920e-01 2.346998308535e+01 2.387754908519e+00 - 16.5 8.989956902916e-01 8.979611508040e-01 2.310203884529e+01 2.896121734266e+00 - 16.8333 1.451582042996e+00 1.450226361448e+00 2.254977363415e+01 3.451285434102e+00 - 17.1666 2.233972730862e+00 2.232300602870e+00 2.176769939235e+01 4.041047732562e+00 - 17.5 3.276610346604e+00 3.274658958326e+00 2.072534103672e+01 4.649079608378e+00 - 17.8333 4.580032365347e+00 4.577856581111e+00 1.942214341403e+01 5.255445898757e+00 - 18.1666 6.101263069883e+00 6.098911107791e+00 1.790108888776e+01 5.837544906627e+00 - 18.5 7.746550873541e+00 7.744044086572e+00 1.625595590971e+01 6.371420572385e+00 - 18.8333 9.375124349924e+00 9.372456106626e+00 1.462754389062e+01 6.833351769771e+00 - 19.1666 1.081616435699e+01 1.081332243662e+01 1.318667756165e+01 7.201577340318e+00 - 19.5 1.189711477283e+01 1.189411416970e+01 1.210588582945e+01 7.457984760712e+00 - 19.8333 1.247718192302e+01 1.247408415260e+01 1.152591584705e+01 7.589581188890e+00 + 0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01 + 0.166666 2.173421535788e+01 2.173403615953e+01 2.265963837555e+00 2.269804797033e+01 + 0.499999 1.732877881413e+01 1.732819001088e+01 6.671809981450e+00 2.011807085413e+01 + 0.833333 1.328084086748e+01 1.327978568454e+01 1.072021430459e+01 1.760856603205e+01 + 1.16667 9.764795286473e+00 9.763307030588e+00 1.423669295684e+01 1.521227157407e+01 + 1.5 6.876991640216e+00 6.875215357914e+00 1.712478462909e+01 1.296595961052e+01 + 1.83333 4.633455928133e+00 4.631602980060e+00 1.936839700748e+01 1.089879733963e+01 + 2.16666 2.983966658034e+00 2.982242889576e+00 2.101775709911e+01 9.031344427785e+00 + 2.5 1.835677067050e+00 1.834226374349e+00 2.216577361581e+01 7.375229710913e+00 + 2.83333 1.078314727713e+00 1.077198297073e+00 2.292280169465e+01 5.933476222847e+00 + 3.16666 6.047305557783e-01 6.039382767912e-01 2.339606171644e+01 4.701379781822e+00 + 3.5 3.237709470080e-01 3.232490525631e-01 2.367675094204e+01 3.667800399955e+00 + 3.83333 1.655104664086e-01 1.651896628001e-01 2.383481033299e+01 2.816701882845e+00 + 4.16666 8.080257204240e-02 8.061777229747e-02 2.391938222449e+01 2.128773573946e+00 + 4.5 3.768568646672e-02 3.758557520673e-02 2.396241442239e+01 1.582986272154e+00 + 4.83333 1.679767756894e-02 1.674652868457e-02 2.398325346955e+01 1.157966472263e+00 + 5.16666 7.158752063679e-03 7.134045500772e-03 2.399286595323e+01 8.331126368302e-01 + 5.49999 2.918449214332e-03 2.907143229950e-03 2.399709285587e+01 5.894176946330e-01 + 5.83333 1.138722696040e-03 1.133812460283e-03 2.399886618691e+01 4.099979928623e-01 + 6.16666 4.254688736287e-04 4.234417524586e-04 2.399957655782e+01 2.803568840130e-01 + 6.49999 1.523139982618e-04 1.515173752174e-04 2.399984848234e+01 1.884293356575e-01 + 6.83333 5.227267557720e-05 5.197429168621e-05 2.399994802552e+01 1.244625136586e-01 + 7.16666 1.720732480116e-05 1.710067686707e-05 2.399998289920e+01 8.078763518550e-02 + 7.49999 5.436192373459e-06 5.399780020750e-06 2.399999460014e+01 5.153271367857e-02 + 7.83333 1.649130959657e-06 1.637243353855e-06 2.399999836271e+01 3.231654723820e-02 + 8.16666 4.806491381349e-07 4.769347036536e-07 2.399999952304e+01 1.995365519989e-02 + 8.49999 1.346725366297e-07 1.335606226395e-07 2.399999986642e+01 1.218958904341e-02 + 8.83332 3.634765898121e-08 3.602792250425e-08 2.399999996396e+01 7.477287156792e-03 + 9.16666 9.688623034758e-09 9.597781456181e-09 2.399999999040e+01 4.798487471579e-03 + 9.49999 3.521368975345e-09 3.486221174492e-09 2.399999999651e+01 3.529761278079e-03 + 9.83332 5.266906600210e-09 5.215747970469e-09 2.399999999478e+01 3.350250042338e-03 + 10.1667 1.826871464229e-08 1.810246493771e-08 2.399999998189e+01 4.187235209478e-03 + 10.5 6.734356349056e-08 6.676736728834e-08 2.399999993323e+01 6.195716015130e-03 + 10.8333 2.402639314420e-07 2.383343475330e-07 2.399999976165e+01 9.768664014259e-03 + 11.1667 8.242843018529e-07 8.180891310089e-07 2.399999918189e+01 1.557505013667e-02 + 11.5 2.716922549622e-06 2.697877300180e-06 2.399999730209e+01 2.462264894765e-02 + 11.8333 8.598959192629e-06 8.542946913497e-06 2.399999145700e+01 3.834165440595e-02 + 12.1667 2.611819663843e-05 2.596074280449e-05 2.399997403917e+01 5.868305693760e-02 + 12.5 7.608967015818e-05 7.566701745603e-05 2.399992433285e+01 8.822247450201e-02 + 12.8333 2.124941138159e-04 2.114118449121e-04 2.399978858796e+01 1.302558794738e-01 + 13.1667 5.685367828663e-04 5.658959587677e-04 2.399943410375e+01 1.888688939345e-01 + 13.5 1.456506511045e-03 1.450373187820e-03 2.399854962640e+01 2.689568433456e-01 + 13.8333 3.570772369452e-03 3.557230846963e-03 2.399644276858e+01 3.761696764504e-01 + 14.1667 8.372702446682e-03 8.344318209107e-03 2.399165568100e+01 5.167554989993e-01 + 14.5 1.876668623423e-02 1.871028306260e-02 2.398128971588e+01 6.972801618698e-01 + 14.8333 4.018855158439e-02 4.008246069530e-02 2.395991753791e+01 9.242091443387e-01 + 15.1667 8.218587185627e-02 8.199729506176e-02 2.391800270314e+01 1.203352315083e+00 + 15.5 1.604262488969e-01 1.601100284715e-01 2.383988996926e+01 1.539191520809e+00 + 15.8333 2.987859018573e-01 2.982865097096e-01 2.370171348749e+01 1.934133647612e+00 + 16.1667 5.307585250720e-01 5.300169112942e-01 2.346998308535e+01 2.387754908519e+00 + 16.5 8.989956902916e-01 8.979611508073e-01 2.310203884528e+01 2.896121734266e+00 + 16.8333 1.451582042996e+00 1.450226361452e+00 2.254977363414e+01 3.451285434102e+00 + 17.1666 2.233972730862e+00 2.232300602876e+00 2.176769939234e+01 4.041047732562e+00 + 17.5 3.276610346604e+00 3.274658958333e+00 2.072534103671e+01 4.649079608378e+00 + 17.8333 4.580032365347e+00 4.577856581120e+00 1.942214341402e+01 5.255445898757e+00 + 18.1666 6.101263069883e+00 6.098911107801e+00 1.790108888776e+01 5.837544906627e+00 + 18.5 7.746550873541e+00 7.744044086582e+00 1.625595590970e+01 6.371420572386e+00 + 18.8333 9.375124349924e+00 9.372456106636e+00 1.462754389061e+01 6.833351769771e+00 + 19.1666 1.081616435699e+01 1.081332243663e+01 1.318667756164e+01 7.201577340319e+00 + 19.5 1.189711477283e+01 1.189411416971e+01 1.210588582944e+01 7.457984760712e+00 + 19.8333 1.247718192302e+01 1.247408415261e+01 1.152591584704e+01 7.589581188890e+00 diff --git a/ex12a.out b/ex12a.out index c01b5c9d..a208c7c7 100644 --- a/ex12a.out +++ b/ex12a.out @@ -113,6 +113,10 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. 2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z)) 2080 RETURN END +WARNING: +Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns... + + SELECTED_OUTPUT active false # See also PRINT; selected_output false SOLUTION 1-57 24.0 mM KNO3 @@ -134,6 +138,10 @@ WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60. WARNING: No dispersivities were read; disp = 0 assumed. active true # See also PRINT; selected_output false END +WARNING: +Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns... + + SOLUTION # Initial solution calculation for pure water PRINT reset false # Initial solution calculation not printed @@ -164,7 +172,3 @@ WARNING: No dispersivities were read; disp = 0 assumed. 7.5000e+00 1.0547e-05 1.2626e-06 -3.9008e-08 -2.6645e-09 8.5000e+00 3.8231e-06 2.9867e-07 -2.2212e-09 -8.8983e-11 -------------------------------- -End of Run after 0.619 Seconds. -------------------------------- - diff --git a/ex12a.sel b/ex12a.sel index 9a045c61..737186d3 100644 --- a/ex12a.sel +++ b/ex12a.sel @@ -1,4 +1,5 @@ dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na + 0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01 0.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 1.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 2.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 @@ -19,26 +20,27 @@ 17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 0.5 1.686181418415e+01 1.686133609178e+01 7.138663899864e+00 2.011377529321e+01 4.381717835986e-06 5.068336357331e-04 - 1.5 6.421492325960e+00 6.419558988183e+00 1.758044099843e+01 1.294968671941e+01 1.730376475377e-05 5.127073405375e-04 - 2.5 1.759908541854e+00 1.758534659754e+00 2.224146533045e+01 7.342808261289e+00 3.561257293184e-05 9.186006161569e-05 - 3.5 3.571924631562e-01 3.567054178249e-01 2.364329457694e+01 3.623408283677e+00 4.959925524361e-05 -3.682506955192e-05 - 4.5 5.490209781371e-02 5.479279662390e-02 2.394520720114e+01 1.538555967128e+00 5.006313596799e-05 -1.968447681390e-05 - 5.5 6.484238380348e-03 6.467124486967e-03 2.399353287476e+01 5.556625533108e-01 3.820767165765e-05 -4.051252484583e-06 - 6.5 5.926340095484e-04 5.906785140003e-04 2.399940932133e+01 1.684990632467e-01 2.262672987214e-05 -4.873052767750e-07 - 7.5 4.190926756604e-05 4.174299654809e-05 2.399995825704e+01 4.224784404202e-02 1.054699173426e-05 -3.900783491533e-08 - 8.5 2.276345750780e-06 2.265781717003e-06 2.399999773430e+01 8.664946370890e-03 3.823149392512e-06 -2.221207693054e-09 - 9.5 1.396593677778e-07 1.389123928270e-07 2.399999986118e+01 2.055609847092e-03 - 10.5 1.138869021831e-06 1.133447609647e-06 2.399999886664e+01 4.374443607422e-03 - 11.5 2.090811414205e-05 2.082226931291e-05 2.399997917780e+01 2.044715368546e-02 - 12.5 2.951795282278e-04 2.941575641991e-04 2.399970584241e+01 7.995922685932e-02 - 13.5 3.221164570742e-03 3.212049565180e-03 2.399678795014e+01 2.567109777338e-01 - 14.5 2.715473190226e-02 2.709461903664e-02 2.397290538002e+01 6.850286499837e-01 - 15.5 1.753541123879e-01 1.750694114102e-01 2.382493058642e+01 1.533872870595e+00 - 16.5 8.525032220200e-01 8.515834471021e-01 2.314841654903e+01 2.902126148036e+00 - 17.5 3.032149931402e+00 3.030261194913e+00 2.096973880001e+01 4.663139220088e+00 - 18.5 7.550952821146e+00 7.548456392614e+00 1.645154360353e+01 6.385483516912e+00 - 19.5 1.235834674495e+01 1.235529368930e+01 1.164470631042e+01 7.468268986450e+00 + 0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01 -2.401100845928e-11 -2.401057130896e-11 + 0.5 1.686181418415e+01 1.686133609178e+01 7.138663899854e+00 2.011377529319e+01 4.381717848272e-06 5.068336357383e-04 + 1.5 6.421492325960e+00 6.419558988193e+00 1.758044099841e+01 1.294968671941e+01 1.730376475858e-05 5.127073405275e-04 + 2.5 1.759908541854e+00 1.758534659760e+00 2.224146533044e+01 7.342808261289e+00 3.561257293223e-05 9.186006160917e-05 + 3.5 3.571924631562e-01 3.567054178267e-01 2.364329457694e+01 3.623408283677e+00 4.959925524357e-05 -3.682506955372e-05 + 4.5 5.490209781371e-02 5.479279662420e-02 2.394520720114e+01 1.538555967128e+00 5.006313596798e-05 -1.968447681420e-05 + 5.5 6.484238380348e-03 6.467124487003e-03 2.399353287476e+01 5.556625533108e-01 3.820767165765e-05 -4.051252484619e-06 + 6.5 5.926340095484e-04 5.906785140034e-04 2.399940932133e+01 1.684990632467e-01 2.262672987214e-05 -4.873052767781e-07 + 7.5 4.190926756604e-05 4.174299654829e-05 2.399995825704e+01 4.224784404202e-02 1.054699173426e-05 -3.900783491554e-08 + 8.5 2.276345750780e-06 2.265781717013e-06 2.399999773430e+01 8.664946370890e-03 3.823149392512e-06 -2.221207693064e-09 + 9.5 1.396593677778e-07 1.389123928276e-07 2.399999986118e+01 2.055609847092e-03 + 10.5 1.138869021831e-06 1.133447609651e-06 2.399999886664e+01 4.374443607422e-03 + 11.5 2.090811414205e-05 2.082226931298e-05 2.399997917780e+01 2.044715368546e-02 + 12.5 2.951795282278e-04 2.941575642002e-04 2.399970584241e+01 7.995922685932e-02 + 13.5 3.221164570742e-03 3.212049565193e-03 2.399678795014e+01 2.567109777338e-01 + 14.5 2.715473190226e-02 2.709461903675e-02 2.397290538002e+01 6.850286499837e-01 + 15.5 1.753541123879e-01 1.750694114109e-01 2.382493058642e+01 1.533872870595e+00 + 16.5 8.525032220200e-01 8.515834471049e-01 2.314841654903e+01 2.902126148036e+00 + 17.5 3.032149931402e+00 3.030261194920e+00 2.096973880000e+01 4.663139220088e+00 + 18.5 7.550952821146e+00 7.548456392624e+00 1.645154360352e+01 6.385483516912e+00 + 19.5 1.235834674495e+01 1.235529368931e+01 1.164470631041e+01 7.468268986451e+00 0.166667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 0.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 @@ -99,64 +101,64 @@ 19.1667 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 0.166667 2.173421305916e+01 2.173403386064e+01 2.265966136455e+00 2.269804666232e+01 - 0.5 1.732877230198e+01 1.732818349807e+01 6.671816494274e+00 2.011806700220e+01 9.000883903140e-08 3.998622944698e-05 - 0.833333 1.328083118787e+01 1.327977600374e+01 1.072022398540e+01 1.760855984597e+01 - 1.16667 9.764783869793e+00 9.763295612550e+00 1.423670437489e+01 1.521226338239e+01 - 1.5 6.876979954453e+00 6.875203671268e+00 1.712479631574e+01 1.296594983171e+01 1.040652460309e-06 5.706265745225e-05 - 1.83333 4.633445178532e+00 4.631592230621e+00 1.936840775692e+01 1.089878644682e+01 - 2.16667 2.983957613764e+00 2.982233846709e+00 2.101776614198e+01 9.031332911156e+00 - 2.5 1.835670035272e+00 1.834219344978e+00 2.216578064518e+01 7.375218041926e+00 3.202792295669e-06 1.617537639093e-05 - 2.83333 1.078309641703e+00 1.077193213976e+00 2.292280677774e+01 5.933464823770e+00 - 3.16667 6.047271172834e-01 6.039348411878e-01 2.339606515204e+01 4.701369003158e+00 - 3.5 3.237687663205e-01 3.232468743662e-01 2.367675312023e+01 3.667790507030e+00 5.217031890564e-06 -3.366526093211e-06 - 3.83333 1.655091653734e-01 1.651883636801e-01 2.383481163211e+01 2.816693051605e+00 - 4.16667 8.080184009388e-02 8.061704168636e-02 2.391938295510e+01 2.128765894912e+00 - 4.5 3.768529738011e-02 3.758518697799e-02 2.396241481061e+01 1.582979760725e+00 5.639342371778e-06 -2.476867167992e-06 - 4.83333 1.679748179371e-02 1.674633341890e-02 2.398325366481e+01 1.157961083143e+00 - 5.16667 7.158658672534e-03 7.133952391592e-03 2.399286604633e+01 8.331082803358e-01 - 5.5 2.918406916536e-03 2.907101078191e-03 2.399709289802e+01 5.894142528792e-01 4.455972089243e-06 -4.912290758068e-07 - 5.83333 1.138704483513e-03 1.133794318814e-03 2.399886620505e+01 4.099953343115e-01 - 6.16667 4.254614091982e-04 4.234343206106e-04 2.399957656525e+01 2.803548753978e-01 - 6.5 1.523110828883e-04 1.515144739596e-04 2.399984848524e+01 1.884278508359e-01 2.697942282987e-06 -4.814123673435e-08 - 6.83333 5.227158933236e-05 5.197321123209e-05 2.399994802660e+01 1.244614394111e-01 - 7.16667 1.720693831522e-05 1.710029263492e-05 2.399998289958e+01 8.078687428985e-02 - 7.5 5.436060934909e-06 5.399649415859e-06 2.399999460027e+01 5.153218579106e-02 1.262649985228e-06 -2.664487783102e-09 - 7.83333 1.649088195275e-06 1.637200882983e-06 2.399999836275e+01 3.231618817632e-02 - 8.16667 4.806358157844e-07 4.769214798001e-07 2.399999952305e+01 1.995341519605e-02 - 8.5 1.346685590700e-07 1.335566766303e-07 2.399999986642e+01 1.218943044883e-02 2.986653145740e-07 -8.898265268152e-11 - 8.83333 3.634651793240e-08 3.602679113519e-08 2.399999996396e+01 7.477181955867e-03 - 9.16667 9.688299803978e-09 9.597461159179e-09 2.399999999040e+01 4.798414843919e-03 - 9.5 3.521245209155e-09 3.486098607328e-09 2.399999999651e+01 3.529705336617e-03 - 9.83333 5.266729325119e-09 5.215572366246e-09 2.399999999478e+01 3.350197792357e-03 - 10.1667 1.826814042878e-08 1.810189577515e-08 2.399999998189e+01 4.187174719459e-03 - 10.5 6.734157441183e-08 6.676539459846e-08 2.399999993322e+01 6.195634766519e-03 - 10.8333 2.402572726136e-07 2.383277400047e-07 2.399999976166e+01 9.768547401637e-03 - 11.1667 8.242629300769e-07 8.180679126515e-07 2.399999918191e+01 1.557488011882e-02 - 11.5 2.716856871595e-06 2.697812059715e-06 2.399999730215e+01 2.462240289906e-02 - 11.8333 8.598766106045e-06 8.542755015490e-06 2.399999145719e+01 3.834130428025e-02 - 12.1667 2.611765408526e-05 2.596020332196e-05 2.399997403971e+01 5.868256892109e-02 - 12.5 7.608821445992e-05 7.566556929096e-05 2.399992433429e+01 8.822180939210e-02 - 12.8333 2.124903882618e-04 2.114081368778e-04 2.399978859166e+01 1.302549940497e-01 - 13.1667 5.685276979853e-04 5.658869124388e-04 2.399943411280e+01 1.888677435760e-01 - 13.5 1.456485427866e-03 1.450352184734e-03 2.399854964740e+01 2.689553860820e-01 - 13.8333 3.570725867122e-03 3.557184501335e-03 2.399644281492e+01 3.761678784768e-01 - 14.1667 8.372605102191e-03 8.344221152514e-03 2.399165577806e+01 5.167533414733e-01 - 14.5 1.876649314861e-02 1.871009047197e-02 2.398128990847e+01 6.972776485204e-01 - 14.8333 4.018818934234e-02 4.008209924639e-02 2.395991789936e+01 9.242063091065e-01 - 15.1667 8.218523044497e-02 8.199665482891e-02 2.391800334337e+01 1.203349228727e+00 - 15.5 1.604251797020e-01 1.601089608901e-01 2.383989103684e+01 1.539188295218e+00 - 15.8333 2.987842293055e-01 2.982848391773e-01 2.370171515802e+01 1.934130436525e+00 - 16.1667 5.307560799548e-01 5.300144684649e-01 2.346998552818e+01 2.387751903539e+00 - 16.5 8.989923689458e-01 8.979578317768e-01 2.310204216431e+01 2.896119155486e+00 - 16.8333 1.451577886835e+00 1.450222207351e+00 2.254977778824e+01 3.451283515303e+00 - 17.1667 2.233968006579e+00 2.232295880171e+00 2.176770411505e+01 4.041046701772e+00 - 17.5 3.276605594066e+00 3.274654206819e+00 2.072534578822e+01 4.649079665430e+00 - 17.8333 4.580028376255e+00 4.577852592589e+00 1.942214740255e+01 5.255447192243e+00 - 18.1667 6.101260773083e+00 6.098908811265e+00 1.790109118429e+01 5.837547513121e+00 - 18.5 7.746551133352e+00 7.744044346449e+00 1.625595564983e+01 6.371424480908e+00 - 18.8333 9.375127722697e+00 9.372459479182e+00 1.462754051806e+01 6.833356874076e+00 - 19.1667 1.081617088116e+01 1.081332896012e+01 1.318667103815e+01 7.201583440737e+00 - 19.5 1.189712387179e+01 1.189412326747e+01 1.210587673168e+01 7.457991576091e+00 - 19.8333 1.247719247117e+01 1.247409469918e+01 1.152590530046e+01 7.589588377779e+00 + 0.166667 2.173421305916e+01 2.173403386064e+01 2.265966136453e+00 2.269804666232e+01 + 0.5 1.732877230198e+01 1.732818349806e+01 6.671816494266e+00 2.011806700219e+01 9.000885020996e-08 3.998622945188e-05 + 0.833333 1.328083118787e+01 1.327977600374e+01 1.072022398538e+01 1.760855984596e+01 + 1.16667 9.764783869793e+00 9.763295612556e+00 1.423670437487e+01 1.521226338238e+01 + 1.5 6.876979954453e+00 6.875203671277e+00 1.712479631572e+01 1.296594983170e+01 1.040652464979e-06 5.706265744324e-05 + 1.83333 4.633445178532e+00 4.631592230631e+00 1.936840775690e+01 1.089878644682e+01 + 2.16667 2.983957613764e+00 2.982233846718e+00 2.101776614197e+01 9.031332911154e+00 + 2.5 1.835670035272e+00 1.834219344985e+00 2.216578064517e+01 7.375218041925e+00 3.202792296072e-06 1.617537638391e-05 + 2.83333 1.078309641703e+00 1.077193213981e+00 2.292280677774e+01 5.933464823770e+00 + 3.16667 6.047271172834e-01 6.039348411910e-01 2.339606515204e+01 4.701369003158e+00 + 3.5 3.237687663205e-01 3.232468743681e-01 2.367675312023e+01 3.667790507030e+00 5.217031890525e-06 -3.366526095183e-06 + 3.83333 1.655091653734e-01 1.651883636812e-01 2.383481163211e+01 2.816693051605e+00 + 4.16667 8.080184009388e-02 8.061704168694e-02 2.391938295510e+01 2.128765894912e+00 + 4.5 3.768529738011e-02 3.758518697828e-02 2.396241481061e+01 1.582979760725e+00 5.639342371762e-06 -2.476867168276e-06 + 4.83333 1.679748179371e-02 1.674633341903e-02 2.398325366481e+01 1.157961083143e+00 + 5.16667 7.158658672534e-03 7.133952391650e-03 2.399286604633e+01 8.331082803358e-01 + 5.5 2.918406916536e-03 2.907101078214e-03 2.399709289802e+01 5.894142528792e-01 4.455972089240e-06 -4.912290758305e-07 + 5.83333 1.138704483513e-03 1.133794318824e-03 2.399886620505e+01 4.099953343115e-01 + 6.16667 4.254614091982e-04 4.234343206141e-04 2.399957656525e+01 2.803548753978e-01 + 6.5 1.523110828883e-04 1.515144739609e-04 2.399984848524e+01 1.884278508359e-01 2.697942282987e-06 -4.814123673560e-08 + 6.83333 5.227158933236e-05 5.197321123251e-05 2.399994802660e+01 1.244614394111e-01 + 7.16667 1.720693831522e-05 1.710029263506e-05 2.399998289958e+01 8.078687428985e-02 + 7.5 5.436060934909e-06 5.399649415902e-06 2.399999460027e+01 5.153218579106e-02 1.262649985228e-06 -2.664487783145e-09 + 7.83333 1.649088195275e-06 1.637200882996e-06 2.399999836275e+01 3.231618817632e-02 + 8.16667 4.806358157844e-07 4.769214798039e-07 2.399999952305e+01 1.995341519605e-02 + 8.5 1.346685590700e-07 1.335566766313e-07 2.399999986642e+01 1.218943044883e-02 2.986653145740e-07 -8.898265268258e-11 + 8.83333 3.634651793240e-08 3.602679113547e-08 2.399999996396e+01 7.477181955867e-03 + 9.16667 9.688299803978e-09 9.597461159252e-09 2.399999999040e+01 4.798414843919e-03 + 9.5 3.521245209155e-09 3.486098607352e-09 2.399999999651e+01 3.529705336617e-03 + 9.83333 5.266729325119e-09 5.215572366277e-09 2.399999999478e+01 3.350197792357e-03 + 10.1667 1.826814042878e-08 1.810189577526e-08 2.399999998189e+01 4.187174719459e-03 + 10.5 6.734157441183e-08 6.676539459885e-08 2.399999993322e+01 6.195634766519e-03 + 10.8333 2.402572726136e-07 2.383277400061e-07 2.399999976166e+01 9.768547401637e-03 + 11.1667 8.242629300769e-07 8.180679126565e-07 2.399999918191e+01 1.557488011882e-02 + 11.5 2.716856871595e-06 2.697812059732e-06 2.399999730215e+01 2.462240289906e-02 + 11.8333 8.598766106045e-06 8.542755015542e-06 2.399999145719e+01 3.834130428025e-02 + 12.1667 2.611765408526e-05 2.596020332212e-05 2.399997403971e+01 5.868256892109e-02 + 12.5 7.608821445992e-05 7.566556929143e-05 2.399992433429e+01 8.822180939210e-02 + 12.8333 2.124903882618e-04 2.114081368791e-04 2.399978859166e+01 1.302549940497e-01 + 13.1667 5.685276979853e-04 5.658869124423e-04 2.399943411280e+01 1.888677435760e-01 + 13.5 1.456485427866e-03 1.450352184743e-03 2.399854964740e+01 2.689553860821e-01 + 13.8333 3.570725867122e-03 3.557184501357e-03 2.399644281492e+01 3.761678784769e-01 + 14.1667 8.372605102191e-03 8.344221152563e-03 2.399165577806e+01 5.167533414733e-01 + 14.5 1.876649314861e-02 1.871009047208e-02 2.398128990847e+01 6.972776485204e-01 + 14.8333 4.018818934234e-02 4.008209924661e-02 2.395991789936e+01 9.242063091066e-01 + 15.1667 8.218523044497e-02 8.199665482934e-02 2.391800334337e+01 1.203349228728e+00 + 15.5 1.604251797020e-01 1.601089608909e-01 2.383989103683e+01 1.539188295218e+00 + 15.8333 2.987842293055e-01 2.982848391787e-01 2.370171515802e+01 1.934130436525e+00 + 16.1667 5.307560799548e-01 5.300144684670e-01 2.346998552818e+01 2.387751903539e+00 + 16.5 8.989923689458e-01 8.979578317801e-01 2.310204216431e+01 2.896119155486e+00 + 16.8333 1.451577886835e+00 1.450222207355e+00 2.254977778824e+01 3.451283515303e+00 + 17.1667 2.233968006579e+00 2.232295880177e+00 2.176770411504e+01 4.041046701772e+00 + 17.5 3.276605594066e+00 3.274654206826e+00 2.072534578822e+01 4.649079665430e+00 + 17.8333 4.580028376255e+00 4.577852592597e+00 1.942214740254e+01 5.255447192243e+00 + 18.1667 6.101260773083e+00 6.098908811274e+00 1.790109118428e+01 5.837547513122e+00 + 18.5 7.746551133352e+00 7.744044346459e+00 1.625595564982e+01 6.371424480909e+00 + 18.8333 9.375127722697e+00 9.372459479193e+00 1.462754051805e+01 6.833356874077e+00 + 19.1667 1.081617088116e+01 1.081332896013e+01 1.318667103814e+01 7.201583440738e+00 + 19.5 1.189712387179e+01 1.189412326748e+01 1.210587673167e+01 7.457991576092e+00 + 19.8333 1.247719247117e+01 1.247409469920e+01 1.152590530045e+01 7.589588377780e+00 -99 2.500000000000e+01 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 diff --git a/ex13a.out b/ex13a.out index adfca8f5..687ebc49 100644 --- a/ex13a.out +++ b/ex13a.out @@ -54,16 +54,15 @@ Initial solution 0. pH = 7.000 pe = 13.622 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 191 - Density (g/cm³) = 0.99712 + Specific Conductance (µS/cm, 25°C) = 191 + Density (g/cm³) = 0.99712 Volume (L) = 1.00302 + Viscosity (mPa s) = 0.89024 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.500e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.549e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 1.516e-09 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.000e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 Iterations = 3 @@ -73,13 +72,14 @@ Initial solution 0. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 Cl 1.000e-03 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 + HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 N(5) 1.000e-03 @@ -141,16 +141,15 @@ Initial solution 1. pH = 7.000 pe = 13.622 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 140 - Density (g/cm³) = 0.99711 + Specific Conductance (µS/cm, 25°C) = 140 + Density (g/cm³) = 0.99711 Volume (L) = 1.00301 + Viscosity (mPa s) = 0.89011 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.450e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.450e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 @@ -160,7 +159,7 @@ Initial solution 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 @@ -228,16 +227,15 @@ X 1.000e-03 mol pH = 7.000 Charge balance pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 140 - Density (g/cm³) = 0.99711 + Specific Conductance (µS/cm, 25°C) = 140 + Density (g/cm³) = 0.99711 Volume (L) = 1.00301 + Viscosity (mPa s) = 0.89011 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.450e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.450e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 @@ -247,7 +245,7 @@ X 1.000e-03 mol ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 @@ -305,6 +303,10 @@ Reading input data for simulation 3. 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. +WARNING: +Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... + + SOLUTION 0 # Original solution with KNO3 reenters units mmol/l pH 7.0 @@ -336,7 +338,7 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 -end END -------------------------------- -End of Run after 0.107 Seconds. -------------------------------- +WARNING: +Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns... + diff --git a/ex13ac.out b/ex13ac.out index 70a088a7..c1ffbb60 100644 --- a/ex13ac.out +++ b/ex13ac.out @@ -54,16 +54,15 @@ Initial solution 0. pH = 7.000 pe = 13.622 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 191 - Density (g/cm³) = 0.99712 + Specific Conductance (µS/cm, 25°C) = 191 + Density (g/cm³) = 0.99712 Volume (L) = 1.00302 + Viscosity (mPa s) = 0.89024 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.500e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.549e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 1.516e-09 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.000e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 Iterations = 3 @@ -73,13 +72,14 @@ Initial solution 0. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 Cl 1.000e-03 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 + HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 N(5) 1.000e-03 @@ -141,16 +141,15 @@ Initial solution 1. pH = 7.000 pe = 13.622 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 140 - Density (g/cm³) = 0.99711 + Specific Conductance (µS/cm, 25°C) = 140 + Density (g/cm³) = 0.99711 Volume (L) = 1.00301 + Viscosity (mPa s) = 0.89011 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.450e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.450e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 @@ -160,7 +159,7 @@ Initial solution 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 @@ -228,16 +227,15 @@ X 1.000e-03 mol pH = 7.000 Charge balance pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 140 - Density (g/cm³) = 0.99711 + Specific Conductance (µS/cm, 25°C) = 140 + Density (g/cm³) = 0.99711 Volume (L) = 1.00301 + Viscosity (mPa s) = 0.89011 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.450e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.450e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 @@ -247,7 +245,7 @@ X 1.000e-03 mol ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 @@ -305,6 +303,10 @@ Reading input data for simulation 3. 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. +WARNING: +Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... + + SOLUTION 0 # Original solution with KNO3 reenters units mmol/l pH 7.0 @@ -337,6 +339,10 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7 -end END +WARNING: +Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns... + + PRINT user_graph false TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. @@ -818,6 +824,10 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. 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. +WARNING: +Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... + + SOLUTION 0 # Original solution reenters units mmol/l pH 7.0 @@ -847,7 +857,7 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus -end END -------------------------------- -End of Run after 0.315 Seconds. -------------------------------- +WARNING: +Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns... + diff --git a/ex13b.out b/ex13b.out index 43cb049e..d3c45b2c 100644 --- a/ex13b.out +++ b/ex13b.out @@ -54,16 +54,15 @@ Initial solution 0. pH = 7.000 pe = 13.622 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 191 - Density (g/cm³) = 0.99712 + Specific Conductance (µS/cm, 25°C) = 191 + Density (g/cm³) = 0.99712 Volume (L) = 1.00302 + Viscosity (mPa s) = 0.89024 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.500e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.549e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 1.516e-09 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.000e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 Iterations = 3 @@ -73,13 +72,14 @@ Initial solution 0. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 Cl 1.000e-03 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 + HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 N(5) 1.000e-03 @@ -141,16 +141,15 @@ Initial solution 1. pH = 7.000 pe = 13.622 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 140 - Density (g/cm³) = 0.99711 + Specific Conductance (µS/cm, 25°C) = 140 + Density (g/cm³) = 0.99711 Volume (L) = 1.00301 + Viscosity (mPa s) = 0.89011 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.450e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.450e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 @@ -160,7 +159,7 @@ Initial solution 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 @@ -228,16 +227,15 @@ X 1.000e-03 mol pH = 7.000 Charge balance pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 140 - Density (g/cm³) = 0.99711 + Specific Conductance (µS/cm, 25°C) = 140 + Density (g/cm³) = 0.99711 Volume (L) = 1.00301 + Viscosity (mPa s) = 0.89011 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.450e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.450e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 @@ -247,7 +245,7 @@ X 1.000e-03 mol ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 @@ -425,6 +423,10 @@ Reading input data for simulation 3. 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. +WARNING: +Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... + + SOLUTION 0 # Original solution reenters units mmol/l pH 7.0 @@ -456,7 +458,7 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 -end END -------------------------------- -End of Run after 0.114 Seconds. -------------------------------- +WARNING: +Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns... + diff --git a/ex13c.out b/ex13c.out index 8f9b288e..5b39c4a4 100644 --- a/ex13c.out +++ b/ex13c.out @@ -54,16 +54,15 @@ Initial solution 0. pH = 7.000 pe = 13.622 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 191 - Density (g/cm³) = 0.99712 + Specific Conductance (µS/cm, 25°C) = 191 + Density (g/cm³) = 0.99712 Volume (L) = 1.00302 + Viscosity (mPa s) = 0.89024 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.500e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.549e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 1.516e-09 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.000e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 Iterations = 3 @@ -73,13 +72,14 @@ Initial solution 0. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 Cl 1.000e-03 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 + HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 N(5) 1.000e-03 @@ -141,16 +141,15 @@ Initial solution 1. pH = 7.000 pe = 13.622 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 140 - Density (g/cm³) = 0.99711 + Specific Conductance (µS/cm, 25°C) = 140 + Density (g/cm³) = 0.99711 Volume (L) = 1.00301 + Viscosity (mPa s) = 0.89011 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.450e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.450e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 @@ -160,7 +159,7 @@ Initial solution 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 @@ -228,16 +227,15 @@ X 1.000e-03 mol pH = 7.000 Charge balance pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 140 - Density (g/cm³) = 0.99711 + Specific Conductance (µS/cm, 25°C) = 140 + Density (g/cm³) = 0.99711 Volume (L) = 1.00301 + Viscosity (mPa s) = 0.89011 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.450e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.450e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 @@ -247,7 +245,7 @@ X 1.000e-03 mol ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 @@ -745,6 +743,10 @@ Reading input data for simulation 3. 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. +WARNING: +Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... + + SOLUTION 0 # Original solution reenters units mmol/l pH 7.0 @@ -776,7 +778,7 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 -end END -------------------------------- -End of Run after 0.207 Seconds. -------------------------------- +WARNING: +Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns... + diff --git a/ex14.out b/ex14.out index 73183ed5..f83c0560 100644 --- a/ex14.out +++ b/ex14.out @@ -87,101 +87,109 @@ Initial solution 1. Brine pH = 5.713 pe = 14.962 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 264030 - Density (g/cm³) = 1.21643 - Volume (L) = 1.13687 + Specific Conductance (µS/cm, 25°C) = 264118 + Density (g/cm³) = 1.21637 + Volume (L) = 1.13692 + Viscosity (mPa s) = 1.95530 Activity of water = 0.785 - Ionic strength (mol/kgw) = 7.268e+00 + Ionic strength (mol/kgw) = 7.269e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.827e-03 + Total alkalinity (eq/kg) = 3.725e-03 Total CO2 (mol/kg) = 3.960e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = -2.444e-14 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.164e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 12 - Total H = 1.110163e+02 - Total O = 5.553696e+01 + Total H = 1.110162e+02 + Total O = 5.553686e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 2.756e-06 1.936e-06 -5.560 -5.713 -0.153 0.00 OH- 8.878e-09 4.101e-09 -8.052 -8.387 -0.335 6.33 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 As 2.500e-08 - H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0) - H3AsO4 8.667e-12 4.620e-11 -11.062 -10.335 0.727 (0) - HAsO4-2 8.524e-12 7.774e-09 -11.069 -8.109 2.960 (0) - AsO4-3 2.777e-21 1.270e-14 -20.556 -13.896 6.660 (0) + H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0) + H3AsO4 8.668e-12 4.623e-11 -11.062 -10.335 0.727 (0) + HAsO4-2 8.510e-12 7.778e-09 -11.070 -8.109 2.961 (0) + AsO4-3 2.765e-21 1.270e-14 -20.558 -13.896 6.662 (0) C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -144.673 -143.947 0.727 35.46 + CH4 0.000e+00 0.000e+00 -144.672 -143.945 0.727 35.46 C(4) 3.960e-03 - CaHCO3+ 1.904e-03 1.153e-03 -2.720 -2.938 -0.218 10.08 - MgHCO3+ 1.559e-03 7.763e-04 -2.807 -3.110 -0.303 6.01 - HCO3- 2.200e-04 1.272e-04 -3.658 -3.895 -0.238 43.93 - NaHCO3 1.439e-04 7.671e-04 -3.842 -3.115 0.727 1.80 - CO2 1.325e-04 7.061e-04 -3.878 -3.151 0.727 34.43 - CaCO3 6.898e-07 3.677e-06 -6.161 -5.435 0.727 -14.60 - MgCO3 2.876e-07 1.533e-06 -6.541 -5.814 0.727 -17.09 - NaCO3- 1.119e-07 6.152e-07 -6.951 -6.211 0.740 35.65 - CO3-2 2.754e-08 3.082e-09 -7.560 -8.511 -0.951 8.23 - (CO2)2 1.717e-09 9.151e-09 -8.765 -8.039 0.727 68.87 + CaHCO3+ 1.913e-03 1.159e-03 -2.718 -2.936 -0.218 10.08 + MgHCO3+ 1.571e-03 7.824e-04 -2.804 -3.107 -0.303 6.01 + CO2 2.346e-04 7.083e-04 -3.630 -3.150 0.480 34.43 + HCO3- 2.207e-04 1.276e-04 -3.656 -3.894 -0.238 36.42 + NaHCO3 1.947e-05 9.149e-04 -4.711 -3.039 1.672 28.00 + CaCO3 6.929e-07 3.695e-06 -6.159 -5.432 0.727 -14.60 + MgCO3 2.898e-07 1.545e-06 -6.538 -5.811 0.727 -17.09 + CO3-2 2.763e-08 3.091e-09 -7.559 -8.510 -0.951 9.50 + (CO2)2 1.727e-09 9.208e-09 -8.763 -8.036 0.727 68.87 Ca 4.655e-01 - Ca+2 4.629e-01 7.102e-01 -0.335 -0.149 0.186 -13.79 - CaHCO3+ 1.904e-03 1.153e-03 -2.720 -2.938 -0.218 10.08 - CaSO4 7.012e-04 3.738e-03 -3.154 -2.427 0.727 7.50 - CaCO3 6.898e-07 3.677e-06 -6.161 -5.435 0.727 -14.60 - CaOH+ 8.691e-09 4.776e-08 -8.061 -7.321 0.740 (0) - CaHSO4+ 8.657e-09 4.758e-08 -8.063 -7.323 0.740 (0) + Ca+2 4.635e-01 7.115e-01 -0.334 -0.148 0.186 -13.79 + CaHCO3+ 1.913e-03 1.159e-03 -2.718 -2.936 -0.218 10.08 + CaSO4 1.076e-04 5.737e-04 -3.968 -3.241 0.727 7.50 + CaCO3 6.929e-07 3.695e-06 -6.159 -5.432 0.727 -14.60 + CaOH+ 8.702e-09 4.785e-08 -8.060 -7.320 0.740 (0) + CaHSO4+ 1.328e-09 7.302e-09 -8.877 -8.137 0.740 (0) Cl 6.642e+00 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 + HCl 2.238e-09 2.778e-06 -8.650 -5.556 3.094 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 Mg 1.609e-01 - Mg+2 1.587e-01 5.214e-01 -0.800 -0.283 0.517 -17.22 - MgHCO3+ 1.559e-03 7.763e-04 -2.807 -3.110 -0.303 6.01 - MgSO4 6.786e-04 3.617e-03 -3.168 -2.442 0.727 5.84 - MgOH+ 1.226e-06 7.671e-07 -5.912 -6.115 -0.204 (0) - MgCO3 2.876e-07 1.533e-06 -6.541 -5.814 0.727 -17.09 + Mg+2 1.593e-01 5.239e-01 -0.798 -0.281 0.517 -17.22 + MgHCO3+ 1.571e-03 7.824e-04 -2.804 -3.107 -0.303 6.01 + MgSO4 2.187e-05 6.220e-04 -4.660 -3.206 1.454 -0.83 + MgOH+ 1.231e-06 7.707e-07 -5.910 -6.113 -0.204 (0) + MgCO3 2.898e-07 1.545e-06 -6.538 -5.811 0.727 -17.09 + Mg(SO4)2-2 2.456e-08 9.289e-09 -7.610 -8.032 -0.422 60.47 Na 5.402e+00 - Na+ 5.399e+00 1.072e+01 0.732 1.030 0.298 1.52 - NaSO4- 2.749e-03 1.590e-03 -2.561 -2.799 -0.238 40.51 - NaHCO3 1.439e-04 7.671e-04 -3.842 -3.115 0.727 1.80 - NaCO3- 1.119e-07 6.152e-07 -6.951 -6.211 0.740 35.65 - NaOH 8.248e-19 4.397e-18 -18.084 -17.357 0.727 (0) -O(0) 9.590e-05 - O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727 30.40 + Na+ 5.397e+00 1.072e+01 0.732 1.030 0.298 1.52 + NaSO4- 4.504e-03 1.899e-04 -2.346 -3.722 -1.375 44.00 + NaHCO3 1.947e-05 9.149e-04 -4.711 -3.039 1.672 28.00 + NaOH 8.245e-19 4.397e-18 -18.084 -17.357 0.727 (0) +O(0) 9.586e-05 + O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -141.065 -140.338 0.727 37.16 - HS- 0.000e+00 0.000e+00 -141.232 -141.567 -0.335 23.12 - S-2 0.000e+00 0.000e+00 -147.759 -148.772 -1.013 (0) + H2S 0.000e+00 0.000e+00 -141.880 -141.153 0.727 36.27 + HS- 0.000e+00 0.000e+00 -142.046 -142.382 -0.335 23.12 + S-2 0.000e+00 0.000e+00 -148.573 -149.587 -1.013 (0) + (H2S)2 0.000e+00 0.000e+00 -284.311 -283.584 0.727 30.09 S(6) 4.725e-03 - NaSO4- 2.749e-03 1.590e-03 -2.561 -2.799 -0.238 40.51 - CaSO4 7.012e-04 3.738e-03 -3.154 -2.427 0.727 7.50 - MgSO4 6.786e-04 3.617e-03 -3.168 -2.442 0.727 5.84 - SO4-2 5.959e-04 2.959e-05 -3.225 -4.529 -1.304 24.57 - CaHSO4+ 8.657e-09 4.758e-08 -8.063 -7.323 0.740 (0) - HSO4- 1.014e-09 5.572e-09 -8.994 -8.254 0.740 42.16 + NaSO4- 4.504e-03 1.899e-04 -2.346 -3.722 -1.375 44.00 + CaSO4 1.076e-04 5.737e-04 -3.968 -3.241 0.727 7.50 + SO4-2 9.132e-05 4.534e-06 -4.039 -5.344 -1.304 24.85 + MgSO4 2.187e-05 6.220e-04 -4.660 -3.206 1.454 -0.83 + Mg(SO4)2-2 2.456e-08 9.289e-09 -7.610 -8.032 -0.422 60.47 + CaHSO4+ 1.328e-09 7.302e-09 -8.877 -8.137 0.740 (0) + HSO4- 1.553e-10 8.536e-10 -9.809 -9.069 0.740 42.16 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.40 -4.68 -4.28 CaSO4 + Anhydrite -1.21 -5.49 -4.28 CaSO4 Aragonite -0.32 -8.66 -8.34 CaCO3 Calcite -0.18 -8.66 -8.48 CaCO3 CH4(g) -141.14 -143.95 -2.80 CH4 CO2(g) -1.68 -3.15 -1.47 CO2 - Dolomite -0.36 -17.45 -17.09 CaMg(CO3)2 - Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O + Dolomite -0.36 -17.45 -17.08 CaMg(CO3)2 + Epsomite -4.62 -6.36 -1.74 MgSO4:7H2O + Gypsum -1.12 -5.70 -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 + H2S(g) -140.16 -148.09 -7.94 H2S Halite 0.08 1.65 1.57 NaCl + Hexahydrite -4.69 -6.26 -1.57 MgSO4:6H2O + Kieserite -4.57 -5.73 -1.16 MgSO4:H2O + Mirabilite -3.10 -4.34 -1.24 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 - Sulfur -103.87 -98.99 4.88 S + Sulfur -104.69 -99.80 4.88 S + Thenardite -2.98 -3.28 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -221,120 +229,128 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e-01 1.021e-01 2.144e-03 -Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.094e-03 +Calcite 0.00 -8.48 -8.48 1.000e-01 1.049e-01 4.907e-03 +Dolomite 0.00 -17.08 -17.08 1.600e+00 1.598e+00 -2.489e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles As 2.500e-08 2.500e-08 - C 4.004e-03 4.004e-03 - Ca 4.644e-01 4.644e-01 + C 4.031e-03 4.031e-03 + Ca 4.631e-01 4.631e-01 Cl 6.642e+00 6.642e+00 - Mg 1.620e-01 1.620e-01 + Mg 1.634e-01 1.634e-01 Na 5.402e+00 5.402e+00 S 4.725e-03 4.725e-03 ----------------------------Description of solution---------------------------- - pH = 5.885 Charge balance - pe = 14.789 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 264025 - Density (g/cm³) = 1.21642 - Volume (L) = 1.13687 + pH = 5.879 Charge balance + pe = 14.796 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 264107 + Density (g/cm³) = 1.21635 + Volume (L) = 1.13691 + Viscosity (mPa s) = 1.95565 Activity of water = 0.785 - Ionic strength (mol/kgw) = 7.268e+00 + Ionic strength (mol/kgw) = 7.269e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.914e-03 - Total CO2 (mol/kg) = 4.004e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 1.056e-13 + Total alkalinity (eq/kg) = 3.867e-03 + Total CO2 (mol/kg) = 4.031e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.756e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 - Total H = 1.110163e+02 - Total O = 5.553709e+01 + Total H = 1.110162e+02 + Total O = 5.553707e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.854e-06 1.303e-06 -5.732 -5.885 -0.153 0.00 - OH- 1.320e-08 6.096e-09 -7.880 -8.215 -0.335 6.33 + H+ 1.882e-06 1.322e-06 -5.725 -5.879 -0.153 0.00 + OH- 1.300e-08 6.005e-09 -7.886 -8.221 -0.335 6.33 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 As 2.500e-08 - H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0) - HAsO4-2 1.267e-11 1.156e-08 -10.897 -7.937 2.960 (0) - H3AsO4 5.830e-12 3.108e-11 -11.234 -10.508 0.727 (0) - AsO4-3 6.137e-21 2.805e-14 -20.212 -13.552 6.660 (0) + H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0) + HAsO4-2 1.246e-11 1.139e-08 -10.904 -7.944 2.961 (0) + H3AsO4 5.919e-12 3.157e-11 -11.228 -10.501 0.727 (0) + AsO4-3 5.930e-21 2.724e-14 -20.227 -13.565 6.662 (0) C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -144.837 -144.110 0.727 35.46 -C(4) 4.004e-03 - CaHCO3+ 1.938e-03 1.174e-03 -2.713 -2.930 -0.218 10.08 - MgHCO3+ 1.601e-03 7.975e-04 -2.796 -3.098 -0.303 6.01 - HCO3- 2.245e-04 1.299e-04 -3.649 -3.887 -0.238 43.93 - NaHCO3 1.469e-04 7.829e-04 -3.833 -3.106 0.727 1.80 - CO2 9.094e-05 4.848e-04 -4.041 -3.314 0.727 34.43 - CaCO3 1.044e-06 5.565e-06 -5.981 -5.255 0.727 -14.60 - MgCO3 4.392e-07 2.341e-06 -6.357 -5.631 0.727 -17.09 - NaCO3- 1.698e-07 9.333e-07 -6.770 -6.030 0.740 35.65 - CO3-2 4.178e-08 4.675e-09 -7.379 -8.330 -0.951 8.24 - (CO2)2 8.092e-10 4.313e-09 -9.092 -8.365 0.727 68.87 -Ca 4.644e-01 - Ca+2 4.618e-01 7.086e-01 -0.336 -0.150 0.186 -13.79 - CaHCO3+ 1.938e-03 1.174e-03 -2.713 -2.930 -0.218 10.08 - CaSO4 6.991e-04 3.727e-03 -3.155 -2.429 0.727 7.50 - CaCO3 1.044e-06 5.565e-06 -5.981 -5.255 0.727 -14.60 - CaOH+ 1.289e-08 7.083e-08 -7.890 -7.150 0.740 (0) - CaHSO4+ 5.807e-09 3.191e-08 -8.236 -7.496 0.740 (0) + CH4 0.000e+00 0.000e+00 -144.824 -144.097 0.727 35.46 +C(4) 4.031e-03 + CaHCO3+ 1.967e-03 1.191e-03 -2.706 -2.924 -0.218 10.08 + MgHCO3+ 1.648e-03 8.210e-04 -2.783 -3.086 -0.303 6.01 + HCO3- 2.281e-04 1.319e-04 -3.642 -3.880 -0.238 36.42 + CO2 1.656e-04 5.000e-04 -3.781 -3.301 0.480 34.43 + NaHCO3 2.013e-05 9.457e-04 -4.696 -3.024 1.672 28.00 + CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60 + MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09 + CO3-2 4.182e-08 4.679e-09 -7.379 -8.330 -0.951 9.50 + (CO2)2 8.605e-10 4.588e-09 -9.065 -8.338 0.727 68.87 +Ca 4.631e-01 + Ca+2 4.610e-01 7.077e-01 -0.336 -0.150 0.186 -13.79 + CaHCO3+ 1.967e-03 1.191e-03 -2.706 -2.924 -0.218 10.08 + CaSO4 1.070e-04 5.707e-04 -3.971 -3.244 0.727 7.50 + CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60 + CaOH+ 1.267e-08 6.969e-08 -7.897 -7.157 0.740 (0) + CaHSO4+ 9.022e-10 4.961e-09 -9.045 -8.304 0.740 (0) Cl 6.642e+00 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 + HCl 1.529e-09 1.897e-06 -8.816 -5.722 3.094 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 -Mg 1.620e-01 - Mg+2 1.597e-01 5.249e-01 -0.797 -0.280 0.517 -17.22 - MgHCO3+ 1.601e-03 7.975e-04 -2.796 -3.098 -0.303 6.01 - MgSO4 6.827e-04 3.639e-03 -3.166 -2.439 0.727 5.84 - MgOH+ 1.834e-06 1.148e-06 -5.737 -5.940 -0.204 (0) - MgCO3 4.392e-07 2.341e-06 -6.357 -5.631 0.727 -17.09 +Mg 1.634e-01 + Mg+2 1.617e-01 5.318e-01 -0.791 -0.274 0.517 -17.22 + MgHCO3+ 1.648e-03 8.210e-04 -2.783 -3.086 -0.303 6.01 + MgSO4 2.220e-05 6.314e-04 -4.654 -3.200 1.454 -0.83 + MgOH+ 1.831e-06 1.146e-06 -5.737 -5.941 -0.204 (0) + MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09 + Mg(SO4)2-2 2.494e-08 9.431e-09 -7.603 -8.025 -0.422 60.47 Na 5.402e+00 - Na+ 5.399e+00 1.072e+01 0.732 1.030 0.298 1.52 - NaSO4- 2.748e-03 1.589e-03 -2.561 -2.799 -0.238 40.52 - NaHCO3 1.469e-04 7.829e-04 -3.833 -3.106 0.727 1.80 - NaCO3- 1.698e-07 9.333e-07 -6.770 -6.030 0.740 35.65 - NaOH 1.226e-18 6.536e-18 -17.911 -17.185 0.727 (0) -O(0) 9.590e-05 - O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727 30.40 + Na+ 5.397e+00 1.072e+01 0.732 1.030 0.298 1.52 + NaSO4- 4.504e-03 1.899e-04 -2.346 -3.721 -1.375 43.99 + NaHCO3 2.013e-05 9.457e-04 -4.696 -3.024 1.672 28.00 + NaOH 1.207e-18 6.438e-18 -17.918 -17.191 0.727 (0) +O(0) 9.586e-05 + O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -141.404 -141.739 -0.335 23.12 - H2S 0.000e+00 0.000e+00 -141.410 -140.683 0.727 37.16 - S-2 0.000e+00 0.000e+00 -147.759 -148.772 -1.013 (0) + H2S 0.000e+00 0.000e+00 -142.211 -141.484 0.727 36.27 + HS- 0.000e+00 0.000e+00 -142.212 -142.547 -0.335 23.12 + S-2 0.000e+00 0.000e+00 -148.573 -149.587 -1.013 (0) + (H2S)2 0.000e+00 0.000e+00 -284.974 -284.247 0.727 30.09 S(6) 4.725e-03 - NaSO4- 2.748e-03 1.589e-03 -2.561 -2.799 -0.238 40.52 - CaSO4 6.991e-04 3.727e-03 -3.155 -2.429 0.727 7.50 - MgSO4 6.827e-04 3.639e-03 -3.166 -2.439 0.727 5.84 - SO4-2 5.956e-04 2.958e-05 -3.225 -4.529 -1.304 24.57 - CaHSO4+ 5.807e-09 3.191e-08 -8.236 -7.496 0.740 (0) - HSO4- 6.816e-10 3.746e-09 -9.166 -8.426 0.740 42.16 + NaSO4- 4.504e-03 1.899e-04 -2.346 -3.721 -1.375 43.99 + CaSO4 1.070e-04 5.707e-04 -3.971 -3.244 0.727 7.50 + SO4-2 9.132e-05 4.534e-06 -4.039 -5.343 -1.304 24.85 + MgSO4 2.220e-05 6.314e-04 -4.654 -3.200 1.454 -0.83 + Mg(SO4)2-2 2.494e-08 9.431e-09 -7.603 -8.025 -0.422 60.47 + CaHSO4+ 9.022e-10 4.961e-09 -9.045 -8.304 0.740 (0) + HSO4- 1.060e-10 5.830e-10 -9.975 -9.234 0.740 42.16 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.40 -4.68 -4.28 CaSO4 + Anhydrite -1.22 -5.49 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -141.31 -144.11 -2.80 CH4 - CO2(g) -1.85 -3.31 -1.47 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 - Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O + CH4(g) -141.29 -144.10 -2.80 CH4 + CO2(g) -1.83 -3.30 -1.47 CO2 + Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 + Epsomite -4.62 -6.36 -1.74 MgSO4:7H2O + Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O H2(g) -41.40 -44.50 -3.10 H2 H2O(g) -1.61 -0.11 1.50 H2O - H2S(g) -139.63 -147.62 -7.99 H2S + H2S(g) -140.49 -148.43 -7.94 H2S Halite 0.08 1.65 1.57 NaCl + Hexahydrite -4.68 -6.25 -1.57 MgSO4:6H2O + Kieserite -4.56 -5.72 -1.16 MgSO4:H2O + Mirabilite -3.10 -4.34 -1.24 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 - Sulfur -104.22 -99.33 4.88 S + Sulfur -105.02 -100.14 4.88 S + Thenardite -2.98 -3.28 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -367,9 +383,9 @@ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - NaX 9.011e-01 9.011e-01 9.011e-01 0.298 - CaX2 4.058e-02 8.117e-02 8.117e-02 0.186 - MgX2 8.856e-03 1.771e-02 1.771e-02 0.517 + NaX 9.010e-01 9.010e-01 9.010e-01 0.298 + CaX2 4.053e-02 8.105e-02 8.105e-02 0.186 + MgX2 8.970e-03 1.794e-02 1.794e-02 0.517 ------------------------------------------------------ Beginning of initial surface-composition calculations. @@ -380,13 +396,13 @@ Surface 1. Diffuse Double Layer Surface-Complexation Model Surf - 5.159e-02 Surface charge, eq - 2.765e-01 sigma, C/m² - 4.058e-02 psi, V - -1.579e+00 -F*psi/RT - 2.061e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 1.800e+04 m² for 3.000e+01 g + 5.179e-02 Surface charge, eq + 2.776e-01 sigma, C/m² + 4.071e-02 psi, V + -1.584e+00 -F*psi/RT + 2.051e-01 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 1.800e+04 m² for 3.000e+01 g Surf @@ -394,12 +410,12 @@ Surf Mole Log Species Moles Fraction Molality Molality - SurfOH2+ 5.662e-02 0.809 5.662e-02 -1.247 - SurfOH 1.081e-02 0.154 1.081e-02 -1.966 - SurfOHAsO4-3 1.317e-03 0.019 1.317e-03 -2.880 - SurfHAsO4- 1.030e-03 0.015 1.030e-03 -2.987 - SurfH2AsO4 1.745e-04 0.002 1.745e-04 -3.758 - SurfO- 4.732e-05 0.001 4.732e-05 -4.325 + SurfOH2+ 5.673e-02 0.810 5.673e-02 -1.246 + SurfOH 1.073e-02 0.153 1.073e-02 -1.969 + SurfOHAsO4-3 1.289e-03 0.018 1.289e-03 -2.890 + SurfHAsO4- 1.028e-03 0.015 1.028e-03 -2.988 + SurfH2AsO4 1.759e-04 0.003 1.759e-04 -3.755 + SurfO- 4.649e-05 0.001 4.649e-05 -4.333 ------------------ End of simulation. @@ -447,16 +463,17 @@ Initial solution 0. 20 x precipitation pH = 4.600 pe = 16.022 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 83 - Density (g/cm³) = 0.99708 + Specific Conductance (µS/cm, 25°C) = 82 + Density (g/cm³) = 0.99708 Volume (L) = 1.00298 + Viscosity (mPa s) = 0.89051 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.037e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -2.630e-05 Total CO2 (mol/kg) = 1.096e-05 - Temperature (°C) = 25.00 - Electrical balance (eq) = 7.536e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.501e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110125e+02 @@ -465,7 +482,7 @@ Initial solution 0. 20 x precipitation ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 2.600e-05 2.512e-05 -4.585 -4.600 -0.015 0.00 OH- 4.179e-10 4.029e-10 -9.379 -9.395 -0.016 -4.11 @@ -474,51 +491,53 @@ C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 35.46 C(4) 1.096e-05 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 - HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.68 + HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.55 CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67 - MgHCO3+ 6.903e-11 6.657e-11 -10.161 -10.177 -0.016 5.48 - NaHCO3 1.267e-11 1.267e-11 -10.897 -10.897 0.000 1.80 + MgHCO3+ 6.871e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 + NaHCO3 1.506e-11 1.507e-11 -10.822 -10.822 0.000 28.00 (CO2)2 2.126e-12 2.127e-12 -11.672 -11.672 0.000 68.87 - CO3-2 4.106e-13 3.559e-13 -12.387 -12.449 -0.062 -5.27 - CaCO3 9.631e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 - MgCO3 1.013e-14 1.014e-14 -13.994 -13.994 0.000 -17.09 - NaCO3- 8.122e-16 7.833e-16 -15.090 -15.106 -0.016 -1.03 + CO3-2 4.106e-13 3.558e-13 -12.387 -12.449 -0.062 -4.07 + CaCO3 9.631e-14 9.633e-14 -13.016 -13.016 0.000 -14.60 + MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09 Ca 1.916e-04 Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14 - CaSO4 5.643e-06 5.644e-06 -5.248 -5.248 0.000 7.50 - CaHSO4+ 9.664e-10 9.319e-10 -9.015 -9.031 -0.016 (0) + CaSO4 5.640e-06 5.642e-06 -5.249 -5.249 0.000 7.50 + CaHSO4+ 9.659e-10 9.315e-10 -9.015 -9.031 -0.016 (0) CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67 CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0) - CaCO3 9.631e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 + CaCO3 9.631e-14 9.633e-14 -13.016 -13.016 0.000 -14.60 Cl 1.337e-04 Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08 + HCl 1.114e-09 1.116e-09 -8.953 -8.952 0.000 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 Mg 3.580e-05 - Mg+2 3.442e-05 2.985e-05 -4.463 -4.525 -0.062 -21.82 - MgSO4 1.378e-06 1.378e-06 -5.861 -5.861 0.000 5.84 - MgHCO3+ 6.903e-11 6.657e-11 -10.161 -10.177 -0.016 5.48 - MgOH+ 4.470e-12 4.314e-12 -11.350 -11.365 -0.015 (0) - MgCO3 1.013e-14 1.014e-14 -13.994 -13.994 0.000 -17.09 + Mg+2 3.426e-05 2.972e-05 -4.465 -4.527 -0.062 -21.82 + MgSO4 1.531e-06 1.532e-06 -5.815 -5.815 0.000 -0.83 + Mg(SO4)2-2 1.143e-09 9.931e-10 -8.942 -9.003 -0.061 34.98 + MgHCO3+ 6.871e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 + MgOH+ 4.450e-12 4.295e-12 -11.352 -11.367 -0.015 (0) + MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09 Na 1.227e-04 - Na+ 1.225e-04 1.182e-04 -3.912 -3.927 -0.016 -1.48 - NaSO4- 1.209e-07 1.167e-07 -6.917 -6.933 -0.016 13.74 - NaHCO3 1.267e-11 1.267e-11 -10.897 -10.897 0.000 1.80 - NaCO3- 8.122e-16 7.833e-16 -15.090 -15.106 -0.016 -1.03 - NaOH 4.762e-24 4.763e-24 -23.322 -23.322 0.000 (0) + Na+ 1.226e-04 1.182e-04 -3.912 -3.927 -0.016 -1.48 + NaSO4- 9.443e-08 9.092e-08 -7.025 -7.041 -0.016 14.54 + NaHCO3 1.506e-11 1.507e-11 -10.822 -10.822 0.000 28.00 + NaOH 4.763e-24 4.764e-24 -23.322 -23.322 0.000 (0) O(0) 5.111e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -137.289 -137.289 0.000 37.16 + H2S 0.000e+00 0.000e+00 -137.289 -137.289 0.000 36.27 HS- 0.000e+00 0.000e+00 -139.615 -139.631 -0.016 20.60 - S-2 0.000e+00 0.000e+00 -147.886 -147.949 -0.062 (0) + S-2 0.000e+00 0.000e+00 -147.887 -147.949 -0.062 (0) + (H2S)2 0.000e+00 0.000e+00 -275.857 -275.857 0.000 30.09 S(6) 2.351e-04 - SO4-2 2.274e-04 1.970e-04 -3.643 -3.706 -0.062 14.51 - CaSO4 5.643e-06 5.644e-06 -5.248 -5.248 0.000 7.50 - MgSO4 1.378e-06 1.378e-06 -5.861 -5.861 0.000 5.84 - HSO4- 4.988e-07 4.810e-07 -6.302 -6.318 -0.016 40.28 - NaSO4- 1.209e-07 1.167e-07 -6.917 -6.933 -0.016 13.74 - CaHSO4+ 9.664e-10 9.319e-10 -9.015 -9.031 -0.016 (0) + SO4-2 2.273e-04 1.969e-04 -3.643 -3.706 -0.062 14.79 + CaSO4 5.640e-06 5.642e-06 -5.249 -5.249 0.000 7.50 + MgSO4 1.531e-06 1.532e-06 -5.815 -5.815 0.000 -0.83 + HSO4- 4.985e-07 4.808e-07 -6.302 -6.318 -0.016 40.28 + NaSO4- 9.443e-08 9.092e-08 -7.025 -7.041 -0.016 14.54 + Mg(SO4)2-2 1.143e-09 9.931e-10 -8.942 -9.003 -0.061 34.98 + CaHSO4+ 9.659e-10 9.315e-10 -9.015 -9.031 -0.016 (0) ------------------------------Saturation indices------------------------------- @@ -529,14 +548,19 @@ S(6) 2.351e-04 Calcite -7.76 -16.24 -8.48 CaCO3 CH4(g) -142.75 -145.55 -2.80 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite -16.13 -33.22 -17.09 CaMg(CO3)2 + Dolomite -16.13 -33.22 -17.08 CaMg(CO3)2 + Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O 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 + H2S(g) -136.29 -144.23 -7.94 H2S Halite -9.39 -7.82 1.57 NaCl + Hexahydrite -6.67 -8.23 -1.57 MgSO4:6H2O + Kieserite -7.07 -8.23 -1.16 MgSO4:H2O + Mirabilite -10.32 -11.56 -1.24 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 Sulfur -100.93 -96.05 4.88 S + Thenardite -11.26 -11.56 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -555,115 +579,123 @@ Using pure phase assemblage 0. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.065e-03 -Calcite 0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.411e-04 -Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.350e-03 +CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.073e-03 +Calcite 0.00 -8.48 -8.48 1.000e-01 9.968e-02 -3.160e-04 +Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.366e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.117e-03 7.117e-03 - Ca 1.883e-03 1.883e-03 + C 7.132e-03 7.132e-03 + Ca 1.874e-03 1.874e-03 Cl 1.337e-04 1.337e-04 - Mg 1.386e-03 1.386e-03 + Mg 1.402e-03 1.402e-03 Na 1.227e-04 1.227e-04 S 2.351e-04 2.351e-04 ----------------------------Description of solution---------------------------- - pH = 7.047 Charge balance - pe = 13.575 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 575 - Density (g/cm³) = 0.99747 + pH = 7.048 Charge balance + pe = 13.574 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 588 + Density (g/cm³) = 0.99747 Volume (L) = 1.00305 + Viscosity (mPa s) = 0.89326 Activity of water = 1.000 - Ionic strength (mol/kgw) = 9.638e-03 + Ionic strength (mol/kgw) = 9.649e-03 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.056e-03 - Total CO2 (mol/kg) = 7.117e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 2.056e-15 + Total alkalinity (eq/kg) = 6.070e-03 + Total CO2 (mol/kg) = 7.132e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.096e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110125e+02 - Total O = 5.552494e+01 + Total O = 5.552498e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.251e-07 1.128e-07 -6.903 -6.948 -0.045 -4.04 - H+ 9.812e-08 8.974e-08 -7.008 -7.047 -0.039 0.00 + OH- 1.254e-07 1.130e-07 -6.902 -6.947 -0.045 -4.04 + H+ 9.790e-08 8.953e-08 -7.009 -7.048 -0.039 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 -C(4) 7.117e-03 - HCO3- 5.881e-03 5.331e-03 -2.231 -2.273 -0.043 24.77 - CO2 1.073e-03 1.076e-03 -2.969 -2.968 0.001 34.43 - CaHCO3+ 8.907e-05 8.087e-05 -4.050 -4.092 -0.042 9.72 - MgHCO3+ 6.084e-05 5.494e-05 -4.216 -4.260 -0.044 5.53 - CaCO3 5.553e-06 5.565e-06 -5.256 -5.255 0.001 -14.60 - CO3-2 4.127e-06 2.786e-06 -5.384 -5.555 -0.171 -5.02 - MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 -17.09 - NaHCO3 3.309e-07 3.316e-07 -6.480 -6.479 0.001 1.80 +C(4) 7.132e-03 + HCO3- 5.895e-03 5.344e-03 -2.229 -2.272 -0.043 24.65 + CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43 + CaHCO3+ 8.885e-05 8.066e-05 -4.051 -4.093 -0.042 9.72 + MgHCO3+ 6.157e-05 5.559e-05 -4.211 -4.255 -0.044 5.53 + CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 + CO3-2 4.146e-06 2.799e-06 -5.382 -5.553 -0.171 -3.79 + MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09 + NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00 (CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87 - NaCO3- 6.353e-09 5.739e-09 -8.197 -8.241 -0.044 -0.93 -Ca 1.883e-03 - Ca+2 1.762e-03 1.189e-03 -2.754 -2.925 -0.171 -17.93 - CaHCO3+ 8.907e-05 8.087e-05 -4.050 -4.092 -0.042 9.72 - CaSO4 2.601e-05 2.607e-05 -4.585 -4.584 0.001 7.50 - CaCO3 5.553e-06 5.565e-06 -5.256 -5.255 0.001 -14.60 - CaOH+ 2.433e-09 2.198e-09 -8.614 -8.658 -0.044 (0) - CaHSO4+ 1.702e-11 1.538e-11 -10.769 -10.813 -0.044 (0) +Ca 1.874e-03 + Ca+2 1.754e-03 1.183e-03 -2.756 -2.927 -0.171 -17.93 + CaHCO3+ 8.885e-05 8.066e-05 -4.051 -4.093 -0.042 9.72 + CaSO4 2.555e-05 2.560e-05 -4.593 -4.592 0.001 7.50 + CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 + CaOH+ 2.427e-09 2.193e-09 -8.615 -8.659 -0.044 (0) + CaHSO4+ 1.668e-11 1.507e-11 -10.778 -10.822 -0.044 (0) Cl 1.337e-04 - Cl- 1.337e-04 1.206e-04 -3.874 -3.918 -0.045 18.14 + Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 + HCl 3.686e-12 3.721e-12 -11.433 -11.429 0.004 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 -Mg 1.386e-03 - Mg+2 1.297e-03 8.807e-04 -2.887 -3.055 -0.168 -21.62 - MgHCO3+ 6.084e-05 5.494e-05 -4.216 -4.260 -0.044 5.53 - MgSO4 2.540e-05 2.546e-05 -4.595 -4.594 0.001 5.84 - MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 -17.09 - MgOH+ 3.919e-08 3.563e-08 -7.407 -7.448 -0.041 (0) +Mg 1.402e-03 + Mg+2 1.310e-03 8.890e-04 -2.883 -3.051 -0.168 -21.62 + MgHCO3+ 6.157e-05 5.559e-05 -4.211 -4.255 -0.044 5.53 + MgSO4 2.820e-05 2.833e-05 -4.550 -4.548 0.002 -0.83 + MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09 + MgOH+ 3.965e-08 3.605e-08 -7.402 -7.443 -0.041 (0) + Mg(SO4)2-2 1.653e-08 1.136e-08 -7.782 -7.945 -0.163 38.49 Na 1.227e-04 - Na+ 1.223e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38 - NaHCO3 3.309e-07 3.316e-07 -6.480 -6.479 0.001 1.80 - NaSO4- 7.541e-08 6.836e-08 -7.123 -7.165 -0.043 14.31 - NaCO3- 6.353e-09 5.739e-09 -8.197 -8.241 -0.044 -0.93 - NaOH 1.245e-21 1.247e-21 -20.905 -20.904 0.001 (0) + Na+ 1.222e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38 + NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00 + NaSO4- 5.900e-08 5.257e-08 -7.229 -7.279 -0.050 14.84 + NaOH 1.247e-21 1.250e-21 -20.904 -20.903 0.001 (0) O(0) 5.111e-04 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -142.238 -142.283 -0.045 20.67 - H2S 0.000e+00 0.000e+00 -142.389 -142.388 0.001 37.16 - S-2 0.000e+00 0.000e+00 -147.981 -148.154 -0.172 (0) + HS- 0.000e+00 0.000e+00 -142.245 -142.290 -0.045 20.67 + H2S 0.000e+00 0.000e+00 -142.397 -142.396 0.001 36.27 + S-2 0.000e+00 0.000e+00 -147.987 -148.160 -0.173 (0) + (H2S)2 0.000e+00 0.000e+00 -286.071 -286.070 0.001 30.09 S(6) 2.351e-04 - SO4-2 1.836e-04 1.233e-04 -3.736 -3.909 -0.173 14.76 - CaSO4 2.601e-05 2.607e-05 -4.585 -4.584 0.001 7.50 - MgSO4 2.540e-05 2.546e-05 -4.595 -4.594 0.001 5.84 - NaSO4- 7.541e-08 6.836e-08 -7.123 -7.165 -0.043 14.31 - HSO4- 1.191e-09 1.076e-09 -8.924 -8.968 -0.044 40.34 - CaHSO4+ 1.702e-11 1.538e-11 -10.769 -10.813 -0.044 (0) + SO4-2 1.812e-04 1.217e-04 -3.742 -3.915 -0.173 15.04 + MgSO4 2.820e-05 2.833e-05 -4.550 -4.548 0.002 -0.83 + CaSO4 2.555e-05 2.560e-05 -4.593 -4.592 0.001 7.50 + NaSO4- 5.900e-08 5.257e-08 -7.229 -7.279 -0.050 14.84 + Mg(SO4)2-2 1.653e-08 1.136e-08 -7.782 -7.945 -0.163 38.49 + HSO4- 1.173e-09 1.059e-09 -8.931 -8.975 -0.044 40.34 + CaHSO4+ 1.668e-11 1.507e-11 -10.778 -10.822 -0.044 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -2.56 -6.83 -4.28 CaSO4 + Anhydrite -2.56 -6.84 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -140.75 -143.56 -2.80 CH4 CO2(g) -1.50 -2.97 -1.47 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 + Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 + Epsomite -5.23 -6.97 -1.74 MgSO4:7H2O + Gypsum -2.26 -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) -141.34 -149.33 -7.99 H2S + H2S(g) -141.40 -149.34 -7.94 H2S Halite -9.44 -7.87 1.57 NaCl + Hexahydrite -5.40 -6.97 -1.57 MgSO4:6H2O + Kieserite -5.80 -6.97 -1.16 MgSO4:H2O + Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 - Sulfur -106.03 -101.14 4.88 S + Sulfur -106.03 -101.15 4.88 S + Thenardite -11.53 -11.83 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -911,20 +943,20 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. Phase SI log IAP log K(T, P) Initial Final Delta Calcite -0.00 -8.48 -8.48 0.000e+00 0 0.000e+00 -Dolomite 0.00 -17.09 -17.09 1.568e+00 1.568e+00 3.623e-07 +Dolomite 0.00 -17.08 -17.08 1.569e+00 1.569e+00 3.047e-07 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Surf - 2.268e-03 Surface charge, eq - 1.216e-02 sigma, C/m² - 4.728e-02 psi, V - -1.840e+00 -F*psi/RT - 1.587e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 1.800e+04 m² for 3.000e+01 g + 2.274e-03 Surface charge, eq + 1.219e-02 sigma, C/m² + 4.736e-02 psi, V + -1.843e+00 -F*psi/RT + 1.583e-01 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 1.800e+04 m² for 3.000e+01 g Surf @@ -932,12 +964,12 @@ Surf Mole Log Species Moles Fraction Molality Molality - SurfOH 4.963e-02 0.709 4.963e-02 -1.304 - SurfOH2+ 1.380e-02 0.197 1.380e-02 -1.860 - SurfO- 4.090e-03 0.058 4.090e-03 -2.388 - SurfOHAsO4-3 2.478e-03 0.035 2.478e-03 -2.606 - SurfHAsO4- 4.289e-06 0.000 4.289e-06 -5.368 - SurfH2AsO4 3.858e-08 0.000 3.858e-08 -7.414 + SurfOH 4.969e-02 0.710 4.969e-02 -1.304 + SurfOH2+ 1.374e-02 0.196 1.374e-02 -1.862 + SurfO- 4.117e-03 0.059 4.117e-03 -2.385 + SurfOHAsO4-3 2.448e-03 0.035 2.448e-03 -2.611 + SurfHAsO4- 4.191e-06 0.000 4.191e-06 -5.378 + SurfH2AsO4 3.750e-08 0.000 3.750e-08 -7.426 -----------------------------Exchange composition------------------------------ @@ -946,121 +978,129 @@ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - CaX2 3.393e-01 6.785e-01 6.785e-01 -0.171 - MgX2 1.603e-01 3.205e-01 3.205e-01 -0.168 - NaX 9.588e-04 9.588e-04 9.588e-04 -0.043 + CaX2 3.379e-01 6.758e-01 6.758e-01 -0.171 + MgX2 1.616e-01 3.232e-01 3.232e-01 -0.168 + NaX 9.585e-04 9.585e-04 9.585e-04 -0.043 -----------------------------Solution composition------------------------------ Elements Molality Moles - As 3.594e-10 3.593e-10 - C 7.117e-03 7.116e-03 - Ca 1.869e-03 1.869e-03 + As 3.503e-10 3.503e-10 + C 7.132e-03 7.131e-03 + Ca 1.862e-03 1.861e-03 Cl 1.337e-04 1.337e-04 - Mg 1.399e-03 1.399e-03 + Mg 1.414e-03 1.414e-03 Na 1.227e-04 1.227e-04 S 2.351e-04 2.351e-04 ----------------------------Description of solution---------------------------- - pH = 7.047 Charge balance - pe = 13.575 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 575 - Density (g/cm³) = 0.99747 + pH = 7.048 Charge balance + pe = 13.574 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 588 + Density (g/cm³) = 0.99747 Volume (L) = 1.00305 + Viscosity (mPa s) = 0.89326 Activity of water = 1.000 - Ionic strength (mol/kgw) = 9.636e-03 + Ionic strength (mol/kgw) = 9.647e-03 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.054e-03 - Total CO2 (mol/kg) = 7.117e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 6.817e-09 + Total alkalinity (eq/kg) = 6.069e-03 + Total CO2 (mol/kg) = 7.132e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.593e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 13 Total H = 1.110125e+02 - Total O = 5.552494e+01 + Total O = 5.552498e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.250e-07 1.127e-07 -6.903 -6.948 -0.045 -4.04 - H+ 9.821e-08 8.981e-08 -7.008 -7.047 -0.039 0.00 + OH- 1.253e-07 1.129e-07 -6.902 -6.947 -0.045 -4.04 + H+ 9.797e-08 8.960e-08 -7.009 -7.048 -0.039 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 -As 3.594e-10 - HAsO4-2 2.240e-10 1.492e-10 -9.650 -9.826 -0.176 (0) - H2AsO4- 1.353e-10 1.222e-10 -9.869 -9.913 -0.044 (0) - AsO4-3 1.311e-14 5.254e-15 -13.882 -14.279 -0.397 (0) - H3AsO4 1.904e-15 1.908e-15 -14.720 -14.719 0.001 (0) +As 3.503e-10 + HAsO4-2 2.186e-10 1.456e-10 -9.660 -9.837 -0.177 (0) + H2AsO4- 1.317e-10 1.190e-10 -9.880 -9.925 -0.044 (0) + AsO4-3 1.282e-14 5.138e-15 -13.892 -14.289 -0.397 (0) + H3AsO4 1.848e-15 1.852e-15 -14.733 -14.732 0.001 (0) C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 -C(4) 7.117e-03 - HCO3- 5.880e-03 5.330e-03 -2.231 -2.273 -0.043 24.77 - CO2 1.074e-03 1.077e-03 -2.969 -2.968 0.001 34.43 - CaHCO3+ 8.840e-05 8.026e-05 -4.054 -4.096 -0.042 9.72 - MgHCO3+ 6.141e-05 5.545e-05 -4.212 -4.256 -0.044 5.53 - CaCO3 5.506e-06 5.518e-06 -5.259 -5.258 0.001 -14.60 - CO3-2 4.122e-06 2.783e-06 -5.385 -5.555 -0.171 -5.02 - MgCO3 2.356e-06 2.361e-06 -5.628 -5.627 0.001 -17.09 - NaHCO3 3.309e-07 3.316e-07 -6.480 -6.479 0.001 1.80 - (CO2)2 2.123e-08 2.127e-08 -7.673 -7.672 0.001 68.87 - NaCO3- 6.347e-09 5.734e-09 -8.197 -8.242 -0.044 -0.93 -Ca 1.869e-03 - Ca+2 1.749e-03 1.180e-03 -2.757 -2.928 -0.171 -17.93 - CaHCO3+ 8.840e-05 8.026e-05 -4.054 -4.096 -0.042 9.72 - CaSO4 2.582e-05 2.587e-05 -4.588 -4.587 0.001 7.50 - CaCO3 5.506e-06 5.518e-06 -5.259 -5.258 0.001 -14.60 - CaOH+ 2.413e-09 2.180e-09 -8.617 -8.661 -0.044 (0) - CaHSO4+ 1.691e-11 1.527e-11 -10.772 -10.816 -0.044 (0) +C(4) 7.132e-03 + HCO3- 5.894e-03 5.343e-03 -2.230 -2.272 -0.043 24.65 + CO2 1.075e-03 1.076e-03 -2.969 -2.968 0.001 34.43 + CaHCO3+ 8.825e-05 8.012e-05 -4.054 -4.096 -0.042 9.72 + MgHCO3+ 6.207e-05 5.604e-05 -4.207 -4.251 -0.044 5.53 + CaCO3 5.510e-06 5.522e-06 -5.259 -5.258 0.001 -14.60 + CO3-2 4.143e-06 2.797e-06 -5.383 -5.553 -0.171 -3.79 + MgCO3 2.387e-06 2.392e-06 -5.622 -5.621 0.001 -17.09 + NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00 + (CO2)2 2.122e-08 2.127e-08 -7.673 -7.672 0.001 68.87 +Ca 1.862e-03 + Ca+2 1.742e-03 1.175e-03 -2.759 -2.930 -0.171 -17.93 + CaHCO3+ 8.825e-05 8.012e-05 -4.054 -4.096 -0.042 9.72 + CaSO4 2.537e-05 2.543e-05 -4.596 -4.595 0.001 7.50 + CaCO3 5.510e-06 5.522e-06 -5.259 -5.258 0.001 -14.60 + CaOH+ 2.410e-09 2.177e-09 -8.618 -8.662 -0.044 (0) + CaHSO4+ 1.658e-11 1.498e-11 -10.780 -10.825 -0.044 (0) Cl 1.337e-04 - Cl- 1.337e-04 1.206e-04 -3.874 -3.918 -0.045 18.14 + Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 + HCl 3.688e-12 3.723e-12 -11.433 -11.429 0.004 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 -Mg 1.399e-03 - Mg+2 1.310e-03 8.891e-04 -2.883 -3.051 -0.168 -21.62 - MgHCO3+ 6.141e-05 5.545e-05 -4.212 -4.256 -0.044 5.53 - MgSO4 2.564e-05 2.569e-05 -4.591 -4.590 0.001 5.84 - MgCO3 2.356e-06 2.361e-06 -5.628 -5.627 0.001 -17.09 - MgOH+ 3.953e-08 3.593e-08 -7.403 -7.444 -0.041 (0) +Mg 1.414e-03 + Mg+2 1.321e-03 8.965e-04 -2.879 -3.047 -0.168 -21.62 + MgHCO3+ 6.207e-05 5.604e-05 -4.207 -4.251 -0.044 5.53 + MgSO4 2.843e-05 2.856e-05 -4.546 -4.544 0.002 -0.83 + MgCO3 2.387e-06 2.392e-06 -5.622 -5.621 0.001 -17.09 + MgOH+ 3.996e-08 3.632e-08 -7.398 -7.440 -0.041 (0) + Mg(SO4)2-2 1.666e-08 1.144e-08 -7.778 -7.941 -0.163 38.49 Na 1.227e-04 - Na+ 1.223e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38 - NaHCO3 3.309e-07 3.316e-07 -6.480 -6.479 0.001 1.80 - NaSO4- 7.541e-08 6.836e-08 -7.123 -7.165 -0.043 14.31 - NaCO3- 6.347e-09 5.734e-09 -8.197 -8.242 -0.044 -0.93 - NaOH 1.244e-21 1.247e-21 -20.905 -20.904 0.001 (0) + Na+ 1.222e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38 + NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00 + NaSO4- 5.899e-08 5.256e-08 -7.229 -7.279 -0.050 14.84 + NaOH 1.246e-21 1.249e-21 -20.904 -20.903 0.001 (0) O(0) 5.111e-04 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -142.238 -142.283 -0.045 20.67 - H2S 0.000e+00 0.000e+00 -142.389 -142.388 0.001 37.16 - S-2 0.000e+00 0.000e+00 -147.982 -148.154 -0.172 (0) + HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67 + H2S 0.000e+00 0.000e+00 -142.396 -142.395 0.001 36.27 + S-2 0.000e+00 0.000e+00 -147.987 -148.160 -0.173 (0) + (H2S)2 0.000e+00 0.000e+00 -286.070 -286.069 0.001 30.09 S(6) 2.351e-04 - SO4-2 1.835e-04 1.233e-04 -3.736 -3.909 -0.173 14.76 - CaSO4 2.582e-05 2.587e-05 -4.588 -4.587 0.001 7.50 - MgSO4 2.564e-05 2.569e-05 -4.591 -4.590 0.001 5.84 - NaSO4- 7.541e-08 6.836e-08 -7.123 -7.165 -0.043 14.31 - HSO4- 1.192e-09 1.076e-09 -8.924 -8.968 -0.044 40.34 - CaHSO4+ 1.691e-11 1.527e-11 -10.772 -10.816 -0.044 (0) + SO4-2 1.812e-04 1.217e-04 -3.742 -3.915 -0.173 15.04 + MgSO4 2.843e-05 2.856e-05 -4.546 -4.544 0.002 -0.83 + CaSO4 2.537e-05 2.543e-05 -4.596 -4.595 0.001 7.50 + NaSO4- 5.899e-08 5.256e-08 -7.229 -7.279 -0.050 14.84 + Mg(SO4)2-2 1.666e-08 1.144e-08 -7.778 -7.941 -0.163 38.49 + HSO4- 1.173e-09 1.060e-09 -8.931 -8.975 -0.044 40.34 + CaHSO4+ 1.658e-11 1.498e-11 -10.780 -10.825 -0.044 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -2.56 -6.84 -4.28 CaSO4 + Anhydrite -2.57 -6.84 -4.28 CaSO4 Aragonite -0.15 -8.48 -8.34 CaCO3 Calcite -0.00 -8.48 -8.48 CaCO3 CH4(g) -140.75 -143.55 -2.80 CH4 CO2(g) -1.50 -2.97 -1.47 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 - Gypsum -2.25 -6.84 -4.58 CaSO4:2H2O + Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 + Epsomite -5.22 -6.96 -1.74 MgSO4:7H2O + Gypsum -2.26 -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) -141.34 -149.33 -7.99 H2S + H2S(g) -141.40 -149.34 -7.94 H2S Halite -9.44 -7.87 1.57 NaCl + Hexahydrite -5.40 -6.96 -1.57 MgSO4:6H2O + Kieserite -5.80 -6.96 -1.16 MgSO4:H2O + Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 - Sulfur -106.03 -101.14 4.88 S + Sulfur -106.03 -101.15 4.88 S + Thenardite -11.53 -11.83 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1073,7 +1113,3 @@ End of simulation. Reading input data for simulation 6. ------------------------------------ -------------------------------- -End of Run after 0.106 Seconds. -------------------------------- - diff --git a/ex14.sel b/ex14.sel index 21dc20cc..bbfcec5b 100644 --- a/ex14.sel +++ b/ex14.sel @@ -1,202 +1,202 @@ step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs - 1 4.6445e-01 1.6199e-01 5.4020e+00 2.5000e-02 5.8852e+00 0.0000e+00 - 1 3.4330e-04 2.4396e-04 9.3322e-02 1.5374e-03 7.2244e+00 2.5220e+00 - 2 2.8378e-05 1.9029e-05 2.3438e-02 1.8099e-01 8.6638e+00 2.5218e+00 - 3 1.5125e-05 9.3869e-06 1.4671e-02 1.1874e+00 9.1652e+00 2.5206e+00 - 4 1.3203e-05 7.9863e-06 1.2636e-02 1.9995e+00 9.3067e+00 2.5186e+00 - 5 1.2796e-05 7.6909e-06 1.1843e-02 2.3254e+00 9.3475e+00 2.5163e+00 - 6 1.2832e-05 7.7187e-06 1.1443e-02 2.3686e+00 9.3517e+00 2.5139e+00 - 7 1.3044e-05 7.8764e-06 1.1198e-02 2.2855e+00 9.3410e+00 2.5117e+00 - 8 1.3342e-05 8.0957e-06 1.1024e-02 2.1549e+00 9.3241e+00 2.5095e+00 - 9 1.3684e-05 8.3485e-06 1.0885e-02 2.0118e+00 9.3045e+00 2.5075e+00 - 10 1.4056e-05 8.6224e-06 1.0764e-02 1.8704e+00 9.2840e+00 2.5056e+00 - 11 1.4449e-05 8.9121e-06 1.0655e-02 1.7362e+00 9.2632e+00 2.5039e+00 - 12 1.4861e-05 9.2154e-06 1.0554e-02 1.6107e+00 9.2424e+00 2.5023e+00 - 13 1.5290e-05 9.5320e-06 1.0459e-02 1.4941e+00 9.2216e+00 2.5008e+00 - 14 1.5738e-05 9.8619e-06 1.0370e-02 1.3860e+00 9.2011e+00 2.4994e+00 - 15 1.6204e-05 1.0206e-05 1.0285e-02 1.2857e+00 9.1806e+00 2.4981e+00 - 16 1.6691e-05 1.0564e-05 1.0205e-02 1.1928e+00 9.1602e+00 2.4969e+00 - 17 1.7198e-05 1.0938e-05 1.0128e-02 1.1065e+00 9.1400e+00 2.4958e+00 - 18 1.7728e-05 1.1329e-05 1.0055e-02 1.0264e+00 9.1198e+00 2.4948e+00 - 19 1.8282e-05 1.1737e-05 9.9848e-03 9.5190e-01 9.0996e+00 2.4938e+00 - 20 1.8861e-05 1.2164e-05 9.9179e-03 8.8267e-01 9.0795e+00 2.4929e+00 - 21 1.9467e-05 1.2611e-05 9.8538e-03 8.1826e-01 9.0595e+00 2.4921e+00 - 22 2.0103e-05 1.3079e-05 9.7923e-03 7.5833e-01 9.0394e+00 2.4914e+00 - 23 2.0768e-05 1.3570e-05 9.7333e-03 7.0254e-01 9.0193e+00 2.4907e+00 - 24 2.1467e-05 1.4084e-05 9.6765e-03 6.5060e-01 8.9992e+00 2.4900e+00 - 25 2.2200e-05 1.4625e-05 9.6219e-03 6.0224e-01 8.9790e+00 2.4894e+00 - 26 2.2971e-05 1.5193e-05 9.5693e-03 5.5721e-01 8.9588e+00 2.4889e+00 - 27 2.3781e-05 1.5790e-05 9.5185e-03 5.1528e-01 8.9385e+00 2.4883e+00 - 28 2.4634e-05 1.6419e-05 9.4694e-03 4.7623e-01 8.9182e+00 2.4879e+00 - 29 2.5532e-05 1.7081e-05 9.4220e-03 4.3988e-01 8.8977e+00 2.4874e+00 - 30 2.6478e-05 1.7779e-05 9.3760e-03 4.0605e-01 8.8772e+00 2.4870e+00 - 31 2.7477e-05 1.8515e-05 9.3315e-03 3.7456e-01 8.8565e+00 2.4866e+00 - 32 2.8531e-05 1.9292e-05 9.2883e-03 3.4527e-01 8.8357e+00 2.4863e+00 - 33 2.9645e-05 2.0113e-05 9.2462e-03 3.1803e-01 8.8148e+00 2.4860e+00 - 34 3.0822e-05 2.0981e-05 9.2053e-03 2.9271e-01 8.7938e+00 2.4857e+00 - 35 3.2069e-05 2.1900e-05 9.1654e-03 2.6918e-01 8.7726e+00 2.4854e+00 - 36 3.3389e-05 2.2873e-05 9.1264e-03 2.4733e-01 8.7512e+00 2.4852e+00 - 37 3.4788e-05 2.3904e-05 9.0883e-03 2.2705e-01 8.7296e+00 2.4849e+00 - 38 3.6272e-05 2.4998e-05 9.0509e-03 2.0824e-01 8.7079e+00 2.4847e+00 - 39 3.7849e-05 2.6161e-05 9.0142e-03 1.9080e-01 8.6859e+00 2.4845e+00 - 40 3.9524e-05 2.7396e-05 8.9781e-03 1.7464e-01 8.6638e+00 2.4844e+00 - 41 4.1307e-05 2.8710e-05 8.9424e-03 1.5969e-01 8.6414e+00 2.4842e+00 - 42 4.3204e-05 3.0109e-05 8.9072e-03 1.4586e-01 8.6188e+00 2.4841e+00 - 43 4.5227e-05 3.1600e-05 8.8723e-03 1.3308e-01 8.5960e+00 2.4839e+00 - 44 4.7385e-05 3.3190e-05 8.8375e-03 1.2128e-01 8.5729e+00 2.4838e+00 - 45 4.9689e-05 3.4889e-05 8.8029e-03 1.1039e-01 8.5496e+00 2.4837e+00 - 46 5.2151e-05 3.6704e-05 8.7684e-03 1.0036e-01 8.5260e+00 2.4836e+00 - 47 5.4786e-05 3.8647e-05 8.7337e-03 9.1131e-02 8.5021e+00 2.4835e+00 - 48 5.7607e-05 4.0727e-05 8.6988e-03 8.2642e-02 8.4779e+00 2.4834e+00 - 49 6.0632e-05 4.2957e-05 8.6636e-03 7.4844e-02 8.4535e+00 2.4834e+00 - 50 6.3879e-05 4.5350e-05 8.6280e-03 6.7692e-02 8.4287e+00 2.4833e+00 - 51 6.7366e-05 4.7921e-05 8.5918e-03 6.1139e-02 8.4036e+00 2.4832e+00 - 52 7.1116e-05 5.0686e-05 8.5549e-03 5.5143e-02 8.3782e+00 2.4832e+00 - 53 7.5154e-05 5.3663e-05 8.5170e-03 4.9665e-02 8.3525e+00 2.4831e+00 - 54 7.9505e-05 5.6870e-05 8.4782e-03 4.4666e-02 8.3264e+00 2.4831e+00 - 55 8.4198e-05 6.0331e-05 8.4382e-03 4.0112e-02 8.2999e+00 2.4830e+00 - 56 8.9267e-05 6.4068e-05 8.3967e-03 3.5970e-02 8.2732e+00 2.4830e+00 - 57 9.4747e-05 6.8108e-05 8.3536e-03 3.2207e-02 8.2460e+00 2.4830e+00 - 58 1.0068e-04 7.2479e-05 8.3087e-03 2.8796e-02 8.2185e+00 2.4829e+00 - 59 1.0710e-04 7.7215e-05 8.2618e-03 2.5708e-02 8.1906e+00 2.4829e+00 - 60 1.1406e-04 8.2350e-05 8.2125e-03 2.2918e-02 8.1624e+00 2.4829e+00 - 61 1.2162e-04 8.7923e-05 8.1606e-03 2.0401e-02 8.1338e+00 2.4829e+00 - 62 1.2983e-04 9.3976e-05 8.1057e-03 1.8135e-02 8.1048e+00 2.4828e+00 - 63 1.3876e-04 1.0056e-04 8.0477e-03 1.6100e-02 8.0754e+00 2.4828e+00 - 64 1.4847e-04 1.0772e-04 7.9860e-03 1.4274e-02 8.0457e+00 2.4828e+00 - 65 1.5904e-04 1.1551e-04 7.9203e-03 1.2640e-02 8.0156e+00 2.4828e+00 - 66 1.7055e-04 1.2400e-04 7.8503e-03 1.1180e-02 7.9852e+00 2.4828e+00 - 67 1.8310e-04 1.3326e-04 7.7754e-03 9.8787e-03 7.9545e+00 2.4828e+00 - 68 1.9678e-04 1.4334e-04 7.6953e-03 8.7213e-03 7.9235e+00 2.4828e+00 - 69 2.1170e-04 1.5434e-04 7.6094e-03 7.6939e-03 7.8922e+00 2.4828e+00 - 70 2.2795e-04 1.6633e-04 7.5173e-03 6.7838e-03 7.8607e+00 2.4828e+00 - 71 2.4567e-04 1.7939e-04 7.4184e-03 5.9792e-03 7.8290e+00 2.4828e+00 - 72 2.6497e-04 1.9363e-04 7.3122e-03 5.2695e-03 7.7972e+00 2.4828e+00 - 73 2.8598e-04 2.0912e-04 7.1983e-03 4.6446e-03 7.7652e+00 2.4827e+00 - 74 3.0883e-04 2.2596e-04 7.0761e-03 4.0956e-03 7.7332e+00 2.4827e+00 - 75 3.3363e-04 2.4425e-04 6.9451e-03 3.6140e-03 7.7013e+00 2.4827e+00 - 76 3.6051e-04 2.6408e-04 6.8049e-03 3.1925e-03 7.6694e+00 2.4827e+00 - 77 3.8959e-04 2.8552e-04 6.6552e-03 2.8241e-03 7.6377e+00 2.4827e+00 - 78 4.2095e-04 3.0865e-04 6.4957e-03 2.5027e-03 7.6063e+00 2.4827e+00 - 79 4.5468e-04 3.3352e-04 6.3263e-03 2.2226e-03 7.5752e+00 2.4827e+00 - 80 4.9083e-04 3.6018e-04 6.1469e-03 1.9789e-03 7.5446e+00 2.4827e+00 - 81 5.2942e-04 3.8864e-04 5.9576e-03 1.7671e-03 7.5145e+00 2.4827e+00 - 82 5.7044e-04 4.1888e-04 5.7588e-03 1.5832e-03 7.4850e+00 2.4827e+00 - 83 6.1382e-04 4.5087e-04 5.5509e-03 1.4236e-03 7.4563e+00 2.4827e+00 - 84 6.5945e-04 4.8452e-04 5.3348e-03 1.2852e-03 7.4284e+00 2.4827e+00 - 85 7.0691e-04 5.1999e-04 5.1110e-03 1.1651e-03 7.4014e+00 2.4827e+00 - 86 7.5562e-04 5.5750e-04 4.8807e-03 1.0607e-03 7.3753e+00 2.4827e+00 - 87 8.0589e-04 5.9627e-04 4.6455e-03 9.7033e-04 7.3503e+00 2.4827e+00 - 88 8.5741e-04 6.3604e-04 4.4070e-03 8.9199e-04 7.3265e+00 2.4827e+00 - 89 9.0983e-04 6.7656e-04 4.1667e-03 8.2410e-04 7.3038e+00 2.4827e+00 - 90 9.6276e-04 7.1752e-04 3.9262e-03 7.6524e-04 7.2824e+00 2.4827e+00 - 91 1.0158e-03 7.5861e-04 3.6873e-03 7.1415e-04 7.2623e+00 2.4827e+00 - 92 1.0686e-03 7.9954e-04 3.4516e-03 6.6979e-04 7.2433e+00 2.4827e+00 - 93 1.1208e-03 8.3999e-04 3.2206e-03 6.3123e-04 7.2257e+00 2.4827e+00 - 94 1.1719e-03 8.7967e-04 2.9958e-03 5.9767e-04 7.2093e+00 2.4827e+00 - 95 1.2217e-03 9.1831e-04 2.7786e-03 5.6844e-04 7.1940e+00 2.4827e+00 - 96 1.2698e-03 9.5569e-04 2.5700e-03 5.4295e-04 7.1800e+00 2.4827e+00 - 97 1.3160e-03 9.9158e-04 2.3709e-03 5.2070e-04 7.1671e+00 2.4827e+00 - 98 1.3601e-03 1.0258e-03 2.1821e-03 5.0126e-04 7.1552e+00 2.4827e+00 - 99 1.4019e-03 1.0583e-03 2.0039e-03 4.8424e-04 7.1444e+00 2.4827e+00 - 100 1.4413e-03 1.0889e-03 1.8368e-03 4.6934e-04 7.1345e+00 2.4827e+00 - 101 1.4783e-03 1.1176e-03 1.6808e-03 4.5628e-04 7.1255e+00 2.4827e+00 - 102 1.5129e-03 1.1444e-03 1.5358e-03 4.4482e-04 7.1173e+00 2.4827e+00 - 103 1.5449e-03 1.1693e-03 1.4017e-03 4.3475e-04 7.1100e+00 2.4827e+00 - 104 1.5746e-03 1.1923e-03 1.2781e-03 4.2590e-04 7.1033e+00 2.4827e+00 - 105 1.6019e-03 1.2134e-03 1.1647e-03 4.1811e-04 7.0973e+00 2.4827e+00 - 106 1.6270e-03 1.2328e-03 1.0608e-03 4.1125e-04 7.0919e+00 2.4827e+00 - 107 1.6500e-03 1.2505e-03 9.6613e-04 4.0521e-04 7.0870e+00 2.4827e+00 - 108 1.6710e-03 1.2667e-03 8.7997e-04 3.9988e-04 7.0826e+00 2.4827e+00 - 109 1.6900e-03 1.2813e-03 8.0180e-04 3.9517e-04 7.0787e+00 2.4827e+00 - 110 1.7074e-03 1.2946e-03 7.3103e-04 3.9102e-04 7.0752e+00 2.4827e+00 - 111 1.7231e-03 1.3066e-03 6.6710e-04 3.8736e-04 7.0720e+00 2.4827e+00 - 112 1.7372e-03 1.3175e-03 6.0946e-04 3.8412e-04 7.0692e+00 2.4827e+00 - 113 1.7500e-03 1.3272e-03 5.5757e-04 3.8125e-04 7.0667e+00 2.4827e+00 - 114 1.7616e-03 1.3359e-03 5.1093e-04 3.7872e-04 7.0645e+00 2.4827e+00 - 115 1.7720e-03 1.3438e-03 4.6907e-04 3.7648e-04 7.0625e+00 2.4827e+00 - 116 1.7813e-03 1.3508e-03 4.3155e-04 3.7450e-04 7.0607e+00 2.4827e+00 - 117 1.7897e-03 1.3571e-03 3.9794e-04 3.7274e-04 7.0591e+00 2.4827e+00 - 118 1.7972e-03 1.3627e-03 3.6788e-04 3.7119e-04 7.0577e+00 2.4827e+00 - 119 1.8040e-03 1.3676e-03 3.4101e-04 3.6982e-04 7.0565e+00 2.4827e+00 - 120 1.8100e-03 1.3721e-03 3.1702e-04 3.6860e-04 7.0553e+00 2.4827e+00 - 121 1.8155e-03 1.3760e-03 2.9560e-04 3.6752e-04 7.0543e+00 2.4827e+00 - 122 1.8203e-03 1.3795e-03 2.7650e-04 3.6656e-04 7.0535e+00 2.4827e+00 - 123 1.8247e-03 1.3826e-03 2.5947e-04 3.6572e-04 7.0527e+00 2.4827e+00 - 124 1.8286e-03 1.3854e-03 2.4430e-04 3.6497e-04 7.0520e+00 2.4827e+00 - 125 1.8321e-03 1.3878e-03 2.3079e-04 3.6430e-04 7.0514e+00 2.4827e+00 - 126 1.8352e-03 1.3900e-03 2.1876e-04 3.6372e-04 7.0508e+00 2.4827e+00 - 127 1.8380e-03 1.3919e-03 2.0806e-04 3.6320e-04 7.0503e+00 2.4827e+00 - 128 1.8405e-03 1.3935e-03 1.9854e-04 3.6273e-04 7.0499e+00 2.4827e+00 - 129 1.8427e-03 1.3950e-03 1.9007e-04 3.6233e-04 7.0495e+00 2.4827e+00 - 130 1.8448e-03 1.3963e-03 1.8254e-04 3.6196e-04 7.0492e+00 2.4827e+00 - 131 1.8466e-03 1.3974e-03 1.7584e-04 3.6164e-04 7.0488e+00 2.4827e+00 - 132 1.8482e-03 1.3984e-03 1.6989e-04 3.6136e-04 7.0486e+00 2.4827e+00 - 133 1.8497e-03 1.3993e-03 1.6461e-04 3.6111e-04 7.0483e+00 2.4827e+00 - 134 1.8510e-03 1.4000e-03 1.5991e-04 3.6088e-04 7.0481e+00 2.4827e+00 - 135 1.8522e-03 1.4007e-03 1.5573e-04 3.6069e-04 7.0479e+00 2.4827e+00 - 136 1.8533e-03 1.4012e-03 1.5203e-04 3.6051e-04 7.0478e+00 2.4827e+00 - 137 1.8542e-03 1.4017e-03 1.4873e-04 3.6036e-04 7.0476e+00 2.4827e+00 - 138 1.8551e-03 1.4021e-03 1.4581e-04 3.6022e-04 7.0475e+00 2.4827e+00 - 139 1.8559e-03 1.4025e-03 1.4321e-04 3.6010e-04 7.0474e+00 2.4827e+00 - 140 1.8566e-03 1.4028e-03 1.4091e-04 3.6000e-04 7.0473e+00 2.4827e+00 - 141 1.8573e-03 1.4030e-03 1.3886e-04 3.5990e-04 7.0472e+00 2.4827e+00 - 142 1.8579e-03 1.4032e-03 1.3704e-04 3.5982e-04 7.0471e+00 2.4827e+00 - 143 1.8585e-03 1.4034e-03 1.3543e-04 3.5975e-04 7.0471e+00 2.4827e+00 - 144 1.8590e-03 1.4035e-03 1.3399e-04 3.5968e-04 7.0470e+00 2.4827e+00 - 145 1.8594e-03 1.4036e-03 1.3272e-04 3.5963e-04 7.0469e+00 2.4827e+00 - 146 1.8599e-03 1.4037e-03 1.3159e-04 3.5958e-04 7.0469e+00 2.4827e+00 - 147 1.8603e-03 1.4037e-03 1.3059e-04 3.5953e-04 7.0468e+00 2.4827e+00 - 148 1.8606e-03 1.4037e-03 1.2970e-04 3.5950e-04 7.0468e+00 2.4827e+00 - 149 1.8610e-03 1.4038e-03 1.2891e-04 3.5946e-04 7.0468e+00 2.4827e+00 - 150 1.8613e-03 1.4037e-03 1.2821e-04 3.5943e-04 7.0467e+00 2.4827e+00 - 151 1.8616e-03 1.4037e-03 1.2759e-04 3.5941e-04 7.0467e+00 2.4827e+00 - 152 1.8619e-03 1.4037e-03 1.2704e-04 3.5938e-04 7.0467e+00 2.4827e+00 - 153 1.8621e-03 1.4037e-03 1.2655e-04 3.5937e-04 7.0467e+00 2.4827e+00 - 154 1.8624e-03 1.4036e-03 1.2611e-04 3.5935e-04 7.0467e+00 2.4827e+00 - 155 1.8626e-03 1.4035e-03 1.2573e-04 3.5933e-04 7.0467e+00 2.4827e+00 - 156 1.8629e-03 1.4035e-03 1.2538e-04 3.5932e-04 7.0466e+00 2.4827e+00 - 157 1.8631e-03 1.4034e-03 1.2508e-04 3.5931e-04 7.0466e+00 2.4827e+00 - 158 1.8633e-03 1.4033e-03 1.2481e-04 3.5930e-04 7.0466e+00 2.4827e+00 - 159 1.8635e-03 1.4032e-03 1.2457e-04 3.5930e-04 7.0466e+00 2.4827e+00 - 160 1.8637e-03 1.4031e-03 1.2436e-04 3.5929e-04 7.0466e+00 2.4827e+00 - 161 1.8639e-03 1.4030e-03 1.2417e-04 3.5928e-04 7.0466e+00 2.4827e+00 - 162 1.8640e-03 1.4030e-03 1.2400e-04 3.5928e-04 7.0466e+00 2.4827e+00 - 163 1.8642e-03 1.4029e-03 1.2385e-04 3.5928e-04 7.0466e+00 2.4827e+00 - 164 1.8644e-03 1.4028e-03 1.2372e-04 3.5928e-04 7.0466e+00 2.4827e+00 - 165 1.8645e-03 1.4026e-03 1.2361e-04 3.5927e-04 7.0466e+00 2.4827e+00 - 166 1.8647e-03 1.4025e-03 1.2350e-04 3.5927e-04 7.0466e+00 2.4827e+00 - 167 1.8648e-03 1.4024e-03 1.2341e-04 3.5927e-04 7.0466e+00 2.4827e+00 - 168 1.8650e-03 1.4023e-03 1.2333e-04 3.5927e-04 7.0466e+00 2.4827e+00 - 169 1.8651e-03 1.4022e-03 1.2326e-04 3.5927e-04 7.0466e+00 2.4827e+00 - 170 1.8653e-03 1.4021e-03 1.2319e-04 3.5927e-04 7.0466e+00 2.4827e+00 - 171 1.8654e-03 1.4020e-03 1.2313e-04 3.5927e-04 7.0466e+00 2.4827e+00 - 172 1.8656e-03 1.4019e-03 1.2308e-04 3.5928e-04 7.0466e+00 2.4827e+00 - 173 1.8657e-03 1.4018e-03 1.2304e-04 3.5928e-04 7.0466e+00 2.4827e+00 - 174 1.8658e-03 1.4017e-03 1.2300e-04 3.5928e-04 7.0466e+00 2.4827e+00 - 175 1.8660e-03 1.4016e-03 1.2296e-04 3.5928e-04 7.0466e+00 2.4827e+00 - 176 1.8661e-03 1.4015e-03 1.2293e-04 3.5928e-04 7.0466e+00 2.4827e+00 - 177 1.8662e-03 1.4013e-03 1.2290e-04 3.5928e-04 7.0466e+00 2.4827e+00 - 178 1.8663e-03 1.4012e-03 1.2288e-04 3.5929e-04 7.0466e+00 2.4827e+00 - 179 1.8665e-03 1.4011e-03 1.2286e-04 3.5929e-04 7.0466e+00 2.4827e+00 - 180 1.8666e-03 1.4010e-03 1.2284e-04 3.5929e-04 7.0466e+00 2.4827e+00 - 181 1.8667e-03 1.4009e-03 1.2282e-04 3.5930e-04 7.0466e+00 2.4827e+00 - 182 1.8668e-03 1.4008e-03 1.2280e-04 3.5930e-04 7.0466e+00 2.4827e+00 - 183 1.8670e-03 1.4007e-03 1.2279e-04 3.5930e-04 7.0466e+00 2.4827e+00 - 184 1.8671e-03 1.4006e-03 1.2278e-04 3.5930e-04 7.0466e+00 2.4827e+00 - 185 1.8672e-03 1.4005e-03 1.2277e-04 3.5931e-04 7.0466e+00 2.4827e+00 - 186 1.8673e-03 1.4004e-03 1.2276e-04 3.5931e-04 7.0466e+00 2.4827e+00 - 187 1.8674e-03 1.4003e-03 1.2275e-04 3.5931e-04 7.0466e+00 2.4827e+00 - 188 1.8675e-03 1.4002e-03 1.2274e-04 3.5932e-04 7.0466e+00 2.4827e+00 - 189 1.8676e-03 1.4001e-03 1.2274e-04 3.5932e-04 7.0466e+00 2.4827e+00 - 190 1.8678e-03 1.4000e-03 1.2273e-04 3.5932e-04 7.0466e+00 2.4827e+00 - 191 1.8679e-03 1.3999e-03 1.2272e-04 3.5932e-04 7.0466e+00 2.4827e+00 - 192 1.8680e-03 1.3997e-03 1.2272e-04 3.5933e-04 7.0466e+00 2.4827e+00 - 193 1.8681e-03 1.3996e-03 1.2272e-04 3.5933e-04 7.0466e+00 2.4827e+00 - 194 1.8682e-03 1.3995e-03 1.2271e-04 3.5933e-04 7.0466e+00 2.4827e+00 - 195 1.8683e-03 1.3994e-03 1.2271e-04 3.5934e-04 7.0466e+00 2.4827e+00 - 196 1.8684e-03 1.3993e-03 1.2271e-04 3.5934e-04 7.0466e+00 2.4827e+00 - 197 1.8685e-03 1.3992e-03 1.2270e-04 3.5934e-04 7.0466e+00 2.4827e+00 - 198 1.8686e-03 1.3991e-03 1.2270e-04 3.5935e-04 7.0467e+00 2.4827e+00 - 199 1.8687e-03 1.3991e-03 1.2270e-04 3.5935e-04 7.0467e+00 2.4827e+00 - 200 1.8688e-03 1.3990e-03 1.2270e-04 3.5935e-04 7.0467e+00 2.4827e+00 + 1 4.6308e-01 1.6339e-01 5.4020e+00 2.5000e-02 5.8786e+00 0.0000e+00 + 1 3.4327e-04 2.4766e-04 9.3588e-02 1.4981e-03 7.2249e+00 2.4922e+00 + 2 2.8134e-05 1.9155e-05 2.3251e-02 1.7865e-01 8.6678e+00 2.4920e+00 + 3 1.4944e-05 9.4043e-06 1.4415e-02 1.1859e+00 9.1722e+00 2.4908e+00 + 4 1.3035e-05 7.9897e-06 1.2375e-02 2.0059e+00 9.3149e+00 2.4888e+00 + 5 1.2625e-05 7.6873e-06 1.1591e-02 2.3392e+00 9.3565e+00 2.4865e+00 + 6 1.2652e-05 7.7097e-06 1.1203e-02 2.3871e+00 9.3613e+00 2.4841e+00 + 7 1.2855e-05 7.8626e-06 1.0972e-02 2.3063e+00 9.3510e+00 2.4818e+00 + 8 1.3141e-05 8.0776e-06 1.0812e-02 2.1765e+00 9.3343e+00 2.4796e+00 + 9 1.3473e-05 8.3263e-06 1.0686e-02 2.0333e+00 9.3149e+00 2.4776e+00 + 10 1.3833e-05 8.5963e-06 1.0578e-02 1.8915e+00 9.2945e+00 2.4757e+00 + 11 1.4214e-05 8.8822e-06 1.0481e-02 1.7565e+00 9.2738e+00 2.4739e+00 + 12 1.4614e-05 9.1817e-06 1.0391e-02 1.6301e+00 9.2531e+00 2.4723e+00 + 13 1.5031e-05 9.4944e-06 1.0306e-02 1.5127e+00 9.2325e+00 2.4708e+00 + 14 1.5466e-05 9.8202e-06 1.0226e-02 1.4036e+00 9.2119e+00 2.4694e+00 + 15 1.5919e-05 1.0160e-05 1.0151e-02 1.3025e+00 9.1915e+00 2.4681e+00 + 16 1.6391e-05 1.0514e-05 1.0078e-02 1.2086e+00 9.1712e+00 2.4669e+00 + 17 1.6884e-05 1.0884e-05 1.0009e-02 1.1215e+00 9.1510e+00 2.4658e+00 + 18 1.7399e-05 1.1270e-05 9.9436e-03 1.0406e+00 9.1309e+00 2.4647e+00 + 19 1.7937e-05 1.1673e-05 9.8806e-03 9.6530e-01 9.1108e+00 2.4638e+00 + 20 1.8500e-05 1.2095e-05 9.8202e-03 8.9530e-01 9.0907e+00 2.4629e+00 + 21 1.9088e-05 1.2536e-05 9.7623e-03 8.3017e-01 9.0707e+00 2.4620e+00 + 22 1.9705e-05 1.2999e-05 9.7066e-03 7.6955e-01 9.0507e+00 2.4613e+00 + 23 2.0352e-05 1.3483e-05 9.6531e-03 7.1311e-01 9.0306e+00 2.4605e+00 + 24 2.1030e-05 1.3992e-05 9.6016e-03 6.6055e-01 9.0106e+00 2.4599e+00 + 25 2.1742e-05 1.4526e-05 9.5519e-03 6.1160e-01 8.9904e+00 2.4593e+00 + 26 2.2490e-05 1.5086e-05 9.5040e-03 5.6601e-01 8.9703e+00 2.4587e+00 + 27 2.3276e-05 1.5676e-05 9.4577e-03 5.2355e-01 8.9501e+00 2.4582e+00 + 28 2.4103e-05 1.6296e-05 9.4129e-03 4.8400e-01 8.9297e+00 2.4577e+00 + 29 2.4975e-05 1.6950e-05 9.3695e-03 4.4718e-01 8.9094e+00 2.4573e+00 + 30 2.5893e-05 1.7638e-05 9.3274e-03 4.1289e-01 8.8889e+00 2.4568e+00 + 31 2.6861e-05 1.8364e-05 9.2866e-03 3.8098e-01 8.8683e+00 2.4565e+00 + 32 2.7883e-05 1.9130e-05 9.2469e-03 3.5129e-01 8.8475e+00 2.4561e+00 + 33 2.8962e-05 1.9940e-05 9.2083e-03 3.2367e-01 8.8267e+00 2.4558e+00 + 34 3.0104e-05 2.0795e-05 9.1706e-03 2.9799e-01 8.8057e+00 2.4555e+00 + 35 3.1311e-05 2.1701e-05 9.1338e-03 2.7413e-01 8.7845e+00 2.4552e+00 + 36 3.2589e-05 2.2659e-05 9.0978e-03 2.5196e-01 8.7632e+00 2.4550e+00 + 37 3.3944e-05 2.3675e-05 9.0625e-03 2.3138e-01 8.7417e+00 2.4547e+00 + 38 3.5381e-05 2.4752e-05 9.0279e-03 2.1228e-01 8.7200e+00 2.4545e+00 + 39 3.6906e-05 2.5896e-05 8.9938e-03 1.9457e-01 8.6982e+00 2.4543e+00 + 40 3.8527e-05 2.7111e-05 8.9603e-03 1.7817e-01 8.6761e+00 2.4541e+00 + 41 4.0250e-05 2.8404e-05 8.9271e-03 1.6297e-01 8.6538e+00 2.4540e+00 + 42 4.2085e-05 2.9779e-05 8.8942e-03 1.4892e-01 8.6313e+00 2.4538e+00 + 43 4.4039e-05 3.1245e-05 8.8616e-03 1.3593e-01 8.6085e+00 2.4537e+00 + 44 4.6123e-05 3.2808e-05 8.8292e-03 1.2393e-01 8.5856e+00 2.4536e+00 + 45 4.8348e-05 3.4476e-05 8.7967e-03 1.1285e-01 8.5623e+00 2.4535e+00 + 46 5.0725e-05 3.6258e-05 8.7643e-03 1.0265e-01 8.5388e+00 2.4534e+00 + 47 5.3267e-05 3.8165e-05 8.7317e-03 9.3246e-02 8.5150e+00 2.4533e+00 + 48 5.5988e-05 4.0205e-05 8.6989e-03 8.4599e-02 8.4910e+00 2.4532e+00 + 49 5.8905e-05 4.2392e-05 8.6657e-03 7.6655e-02 8.4666e+00 2.4531e+00 + 50 6.2033e-05 4.4738e-05 8.6320e-03 6.9364e-02 8.4420e+00 2.4530e+00 + 51 6.5393e-05 4.7257e-05 8.5977e-03 6.2681e-02 8.4170e+00 2.4530e+00 + 52 6.9004e-05 4.9965e-05 8.5627e-03 5.6563e-02 8.3917e+00 2.4529e+00 + 53 7.2890e-05 5.2879e-05 8.5268e-03 5.0970e-02 8.3661e+00 2.4529e+00 + 54 7.7076e-05 5.6019e-05 8.4899e-03 4.5865e-02 8.3401e+00 2.4528e+00 + 55 8.1590e-05 5.9404e-05 8.4518e-03 4.1211e-02 8.3138e+00 2.4528e+00 + 56 8.6463e-05 6.3058e-05 8.4123e-03 3.6975e-02 8.2872e+00 2.4527e+00 + 57 9.1728e-05 6.7006e-05 8.3712e-03 3.3125e-02 8.2602e+00 2.4527e+00 + 58 9.7424e-05 7.1277e-05 8.3283e-03 2.9633e-02 8.2328e+00 2.4527e+00 + 59 1.0359e-04 7.5902e-05 8.2834e-03 2.6469e-02 8.2051e+00 2.4526e+00 + 60 1.1028e-04 8.0915e-05 8.2362e-03 2.3609e-02 8.1769e+00 2.4526e+00 + 61 1.1753e-04 8.6353e-05 8.1864e-03 2.1027e-02 8.1485e+00 2.4526e+00 + 62 1.2540e-04 9.2259e-05 8.1338e-03 1.8701e-02 8.1196e+00 2.4526e+00 + 63 1.3396e-04 9.8677e-05 8.0781e-03 1.6609e-02 8.0904e+00 2.4526e+00 + 64 1.4327e-04 1.0566e-04 8.0188e-03 1.4732e-02 8.0608e+00 2.4526e+00 + 65 1.5340e-04 1.1326e-04 7.9557e-03 1.3050e-02 8.0308e+00 2.4525e+00 + 66 1.6443e-04 1.2153e-04 7.8884e-03 1.1547e-02 8.0006e+00 2.4525e+00 + 67 1.7646e-04 1.3055e-04 7.8163e-03 1.0206e-02 7.9700e+00 2.4525e+00 + 68 1.8956e-04 1.4037e-04 7.7391e-03 9.0127e-03 7.9391e+00 2.4525e+00 + 69 2.0385e-04 1.5109e-04 7.6564e-03 7.9523e-03 7.9079e+00 2.4525e+00 + 70 2.1943e-04 1.6277e-04 7.5675e-03 7.0121e-03 7.8764e+00 2.4525e+00 + 71 2.3641e-04 1.7551e-04 7.4721e-03 6.1803e-03 7.8448e+00 2.4525e+00 + 72 2.5491e-04 1.8938e-04 7.3695e-03 5.4460e-03 7.8129e+00 2.4525e+00 + 73 2.7506e-04 2.0449e-04 7.2594e-03 4.7990e-03 7.7810e+00 2.4525e+00 + 74 2.9698e-04 2.2093e-04 7.1411e-03 4.2301e-03 7.7490e+00 2.4525e+00 + 75 3.2079e-04 2.3879e-04 7.0142e-03 3.7309e-03 7.7170e+00 2.4525e+00 + 76 3.4663e-04 2.5817e-04 6.8783e-03 3.2935e-03 7.6850e+00 2.4525e+00 + 77 3.7460e-04 2.7915e-04 6.7329e-03 2.9111e-03 7.6532e+00 2.4525e+00 + 78 4.0481e-04 3.0180e-04 6.5777e-03 2.5772e-03 7.6216e+00 2.4525e+00 + 79 4.3735e-04 3.2620e-04 6.4126e-03 2.2861e-03 7.5903e+00 2.4525e+00 + 80 4.7228e-04 3.5239e-04 6.2375e-03 2.0328e-03 7.5594e+00 2.4525e+00 + 81 5.0964e-04 3.8040e-04 6.0523e-03 1.8125e-03 7.5290e+00 2.4525e+00 + 82 5.4942e-04 4.1023e-04 5.8574e-03 1.6212e-03 7.4993e+00 2.4525e+00 + 83 5.9159e-04 4.4185e-04 5.6532e-03 1.4552e-03 7.4702e+00 2.4525e+00 + 84 6.3606e-04 4.7519e-04 5.4403e-03 1.3112e-03 7.4419e+00 2.4525e+00 + 85 6.8269e-04 5.1015e-04 5.2195e-03 1.1863e-03 7.4144e+00 2.4524e+00 + 86 7.3129e-04 5.4658e-04 4.9919e-03 1.0781e-03 7.3880e+00 2.4524e+00 + 87 7.8148e-04 5.8445e-04 4.7587e-03 9.8433e-04 7.3626e+00 2.4524e+00 + 88 8.3234e-04 6.2418e-04 4.5208e-03 9.0282e-04 7.3382e+00 2.4524e+00 + 89 8.8427e-04 6.6480e-04 4.2805e-03 8.3217e-04 7.3150e+00 2.4524e+00 + 90 9.3689e-04 7.0600e-04 4.0393e-03 7.7092e-04 7.2930e+00 2.4524e+00 + 91 9.8982e-04 7.4749e-04 3.7990e-03 7.1779e-04 7.2722e+00 2.4524e+00 + 92 1.0426e-03 7.8893e-04 3.5610e-03 6.7168e-04 7.2528e+00 2.4524e+00 + 93 1.0950e-03 8.3003e-04 3.3272e-03 6.3161e-04 7.2345e+00 2.4524e+00 + 94 1.1465e-03 8.7047e-04 3.0990e-03 5.9677e-04 7.2175e+00 2.4524e+00 + 95 1.1967e-03 9.0999e-04 2.8778e-03 5.6644e-04 7.2018e+00 2.4524e+00 + 96 1.2455e-03 9.4832e-04 2.6648e-03 5.4001e-04 7.1872e+00 2.4524e+00 + 97 1.2924e-03 9.8524e-04 2.4609e-03 5.1695e-04 7.1738e+00 2.4524e+00 + 98 1.3373e-03 1.0206e-03 2.2671e-03 4.9681e-04 7.1614e+00 2.4524e+00 + 99 1.3800e-03 1.0542e-03 2.0838e-03 4.7920e-04 7.1502e+00 2.4524e+00 + 100 1.4204e-03 1.0859e-03 1.9114e-03 4.6379e-04 7.1398e+00 2.4524e+00 + 101 1.4583e-03 1.1157e-03 1.7502e-03 4.5028e-04 7.1305e+00 2.4524e+00 + 102 1.4938e-03 1.1436e-03 1.6001e-03 4.3843e-04 7.1219e+00 2.4524e+00 + 103 1.5268e-03 1.1696e-03 1.4610e-03 4.2803e-04 7.1142e+00 2.4524e+00 + 104 1.5574e-03 1.1936e-03 1.3326e-03 4.1889e-04 7.1072e+00 2.4524e+00 + 105 1.5857e-03 1.2158e-03 1.2145e-03 4.1085e-04 7.1009e+00 2.4524e+00 + 106 1.6116e-03 1.2361e-03 1.1063e-03 4.0378e-04 7.0953e+00 2.4524e+00 + 107 1.6354e-03 1.2547e-03 1.0075e-03 3.9755e-04 7.0902e+00 2.4524e+00 + 108 1.6572e-03 1.2717e-03 9.1753e-04 3.9205e-04 7.0856e+00 2.4524e+00 + 109 1.6770e-03 1.2872e-03 8.3580e-04 3.8721e-04 7.0815e+00 2.4524e+00 + 110 1.6949e-03 1.3012e-03 7.6174e-04 3.8293e-04 7.0778e+00 2.4524e+00 + 111 1.7112e-03 1.3139e-03 6.9479e-04 3.7915e-04 7.0745e+00 2.4524e+00 + 112 1.7260e-03 1.3253e-03 6.3437e-04 3.7582e-04 7.0715e+00 2.4524e+00 + 113 1.7393e-03 1.3356e-03 5.7995e-04 3.7287e-04 7.0689e+00 2.4524e+00 + 114 1.7513e-03 1.3449e-03 5.3101e-04 3.7026e-04 7.0665e+00 2.4524e+00 + 115 1.7621e-03 1.3532e-03 4.8706e-04 3.6796e-04 7.0644e+00 2.4524e+00 + 116 1.7719e-03 1.3606e-03 4.4765e-04 3.6592e-04 7.0626e+00 2.4524e+00 + 117 1.7806e-03 1.3673e-03 4.1234e-04 3.6411e-04 7.0609e+00 2.4524e+00 + 118 1.7884e-03 1.3732e-03 3.8074e-04 3.6251e-04 7.0594e+00 2.4524e+00 + 119 1.7955e-03 1.3785e-03 3.5249e-04 3.6110e-04 7.0581e+00 2.4524e+00 + 120 1.8018e-03 1.3833e-03 3.2725e-04 3.5985e-04 7.0569e+00 2.4524e+00 + 121 1.8074e-03 1.3875e-03 3.0472e-04 3.5874e-04 7.0559e+00 2.4524e+00 + 122 1.8125e-03 1.3912e-03 2.8462e-04 3.5776e-04 7.0549e+00 2.4524e+00 + 123 1.8170e-03 1.3945e-03 2.6670e-04 3.5689e-04 7.0541e+00 2.4524e+00 + 124 1.8211e-03 1.3975e-03 2.5074e-04 3.5611e-04 7.0534e+00 2.4524e+00 + 125 1.8247e-03 1.4001e-03 2.3651e-04 3.5543e-04 7.0527e+00 2.4524e+00 + 126 1.8279e-03 1.4024e-03 2.2385e-04 3.5483e-04 7.0521e+00 2.4524e+00 + 127 1.8308e-03 1.4044e-03 2.1258e-04 3.5429e-04 7.0516e+00 2.4524e+00 + 128 1.8334e-03 1.4062e-03 2.0256e-04 3.5382e-04 7.0512e+00 2.4524e+00 + 129 1.8358e-03 1.4078e-03 1.9364e-04 3.5339e-04 7.0507e+00 2.4524e+00 + 130 1.8378e-03 1.4092e-03 1.8571e-04 3.5302e-04 7.0504e+00 2.4524e+00 + 131 1.8397e-03 1.4104e-03 1.7866e-04 3.5269e-04 7.0501e+00 2.4524e+00 + 132 1.8414e-03 1.4115e-03 1.7239e-04 3.5240e-04 7.0498e+00 2.4524e+00 + 133 1.8429e-03 1.4125e-03 1.6682e-04 3.5214e-04 7.0495e+00 2.4524e+00 + 134 1.8443e-03 1.4133e-03 1.6187e-04 3.5191e-04 7.0493e+00 2.4524e+00 + 135 1.8455e-03 1.4140e-03 1.5748e-04 3.5171e-04 7.0491e+00 2.4524e+00 + 136 1.8466e-03 1.4146e-03 1.5357e-04 3.5153e-04 7.0489e+00 2.4524e+00 + 137 1.8476e-03 1.4152e-03 1.5011e-04 3.5137e-04 7.0488e+00 2.4524e+00 + 138 1.8485e-03 1.4156e-03 1.4703e-04 3.5123e-04 7.0486e+00 2.4524e+00 + 139 1.8493e-03 1.4160e-03 1.4429e-04 3.5110e-04 7.0485e+00 2.4524e+00 + 140 1.8500e-03 1.4164e-03 1.4186e-04 3.5099e-04 7.0484e+00 2.4524e+00 + 141 1.8507e-03 1.4166e-03 1.3971e-04 3.5090e-04 7.0483e+00 2.4524e+00 + 142 1.8513e-03 1.4169e-03 1.3779e-04 3.5081e-04 7.0482e+00 2.4524e+00 + 143 1.8518e-03 1.4171e-03 1.3609e-04 3.5074e-04 7.0482e+00 2.4524e+00 + 144 1.8524e-03 1.4172e-03 1.3459e-04 3.5067e-04 7.0481e+00 2.4524e+00 + 145 1.8528e-03 1.4174e-03 1.3325e-04 3.5061e-04 7.0480e+00 2.4524e+00 + 146 1.8532e-03 1.4175e-03 1.3206e-04 3.5056e-04 7.0480e+00 2.4524e+00 + 147 1.8536e-03 1.4176e-03 1.3100e-04 3.5051e-04 7.0479e+00 2.4524e+00 + 148 1.8540e-03 1.4176e-03 1.3007e-04 3.5047e-04 7.0479e+00 2.4524e+00 + 149 1.8543e-03 1.4176e-03 1.2924e-04 3.5044e-04 7.0479e+00 2.4524e+00 + 150 1.8546e-03 1.4177e-03 1.2850e-04 3.5041e-04 7.0478e+00 2.4524e+00 + 151 1.8549e-03 1.4177e-03 1.2784e-04 3.5038e-04 7.0478e+00 2.4524e+00 + 152 1.8552e-03 1.4177e-03 1.2726e-04 3.5036e-04 7.0478e+00 2.4524e+00 + 153 1.8555e-03 1.4176e-03 1.2675e-04 3.5033e-04 7.0478e+00 2.4524e+00 + 154 1.8557e-03 1.4176e-03 1.2629e-04 3.5032e-04 7.0478e+00 2.4524e+00 + 155 1.8559e-03 1.4176e-03 1.2588e-04 3.5030e-04 7.0477e+00 2.4524e+00 + 156 1.8561e-03 1.4175e-03 1.2552e-04 3.5029e-04 7.0477e+00 2.4524e+00 + 157 1.8563e-03 1.4175e-03 1.2520e-04 3.5028e-04 7.0477e+00 2.4524e+00 + 158 1.8565e-03 1.4174e-03 1.2492e-04 3.5027e-04 7.0477e+00 2.4524e+00 + 159 1.8567e-03 1.4173e-03 1.2467e-04 3.5026e-04 7.0477e+00 2.4524e+00 + 160 1.8569e-03 1.4173e-03 1.2444e-04 3.5025e-04 7.0477e+00 2.4524e+00 + 161 1.8571e-03 1.4172e-03 1.2425e-04 3.5025e-04 7.0477e+00 2.4524e+00 + 162 1.8572e-03 1.4171e-03 1.2407e-04 3.5024e-04 7.0477e+00 2.4524e+00 + 163 1.8574e-03 1.4170e-03 1.2391e-04 3.5024e-04 7.0477e+00 2.4524e+00 + 164 1.8575e-03 1.4169e-03 1.2377e-04 3.5023e-04 7.0477e+00 2.4524e+00 + 165 1.8577e-03 1.4168e-03 1.2365e-04 3.5023e-04 7.0477e+00 2.4524e+00 + 166 1.8578e-03 1.4168e-03 1.2354e-04 3.5023e-04 7.0477e+00 2.4524e+00 + 167 1.8580e-03 1.4167e-03 1.2345e-04 3.5023e-04 7.0477e+00 2.4524e+00 + 168 1.8581e-03 1.4166e-03 1.2336e-04 3.5023e-04 7.0477e+00 2.4524e+00 + 169 1.8582e-03 1.4165e-03 1.2328e-04 3.5023e-04 7.0477e+00 2.4524e+00 + 170 1.8583e-03 1.4164e-03 1.2322e-04 3.5023e-04 7.0477e+00 2.4524e+00 + 171 1.8585e-03 1.4163e-03 1.2316e-04 3.5023e-04 7.0477e+00 2.4524e+00 + 172 1.8586e-03 1.4162e-03 1.2310e-04 3.5023e-04 7.0477e+00 2.4524e+00 + 173 1.8587e-03 1.4161e-03 1.2306e-04 3.5023e-04 7.0477e+00 2.4524e+00 + 174 1.8588e-03 1.4160e-03 1.2301e-04 3.5023e-04 7.0477e+00 2.4524e+00 + 175 1.8590e-03 1.4159e-03 1.2298e-04 3.5023e-04 7.0477e+00 2.4524e+00 + 176 1.8591e-03 1.4158e-03 1.2294e-04 3.5023e-04 7.0477e+00 2.4524e+00 + 177 1.8592e-03 1.4157e-03 1.2291e-04 3.5023e-04 7.0477e+00 2.4524e+00 + 178 1.8593e-03 1.4156e-03 1.2289e-04 3.5023e-04 7.0477e+00 2.4524e+00 + 179 1.8594e-03 1.4155e-03 1.2286e-04 3.5024e-04 7.0477e+00 2.4524e+00 + 180 1.8595e-03 1.4154e-03 1.2284e-04 3.5024e-04 7.0477e+00 2.4524e+00 + 181 1.8596e-03 1.4153e-03 1.2283e-04 3.5024e-04 7.0477e+00 2.4524e+00 + 182 1.8597e-03 1.4152e-03 1.2281e-04 3.5024e-04 7.0477e+00 2.4524e+00 + 183 1.8598e-03 1.4151e-03 1.2279e-04 3.5024e-04 7.0477e+00 2.4524e+00 + 184 1.8599e-03 1.4150e-03 1.2278e-04 3.5025e-04 7.0477e+00 2.4524e+00 + 185 1.8601e-03 1.4150e-03 1.2277e-04 3.5025e-04 7.0477e+00 2.4524e+00 + 186 1.8602e-03 1.4149e-03 1.2276e-04 3.5025e-04 7.0477e+00 2.4524e+00 + 187 1.8603e-03 1.4148e-03 1.2275e-04 3.5025e-04 7.0477e+00 2.4524e+00 + 188 1.8604e-03 1.4147e-03 1.2274e-04 3.5026e-04 7.0477e+00 2.4524e+00 + 189 1.8605e-03 1.4146e-03 1.2274e-04 3.5026e-04 7.0477e+00 2.4524e+00 + 190 1.8606e-03 1.4145e-03 1.2273e-04 3.5026e-04 7.0477e+00 2.4524e+00 + 191 1.8607e-03 1.4144e-03 1.2273e-04 3.5026e-04 7.0477e+00 2.4524e+00 + 192 1.8608e-03 1.4143e-03 1.2272e-04 3.5027e-04 7.0477e+00 2.4524e+00 + 193 1.8608e-03 1.4142e-03 1.2272e-04 3.5027e-04 7.0477e+00 2.4524e+00 + 194 1.8609e-03 1.4141e-03 1.2271e-04 3.5027e-04 7.0477e+00 2.4524e+00 + 195 1.8610e-03 1.4140e-03 1.2271e-04 3.5027e-04 7.0477e+00 2.4524e+00 + 196 1.8611e-03 1.4140e-03 1.2271e-04 3.5028e-04 7.0477e+00 2.4524e+00 + 197 1.8612e-03 1.4139e-03 1.2270e-04 3.5028e-04 7.0477e+00 2.4524e+00 + 198 1.8613e-03 1.4138e-03 1.2270e-04 3.5028e-04 7.0477e+00 2.4524e+00 + 199 1.8614e-03 1.4137e-03 1.2270e-04 3.5028e-04 7.0477e+00 2.4524e+00 + 200 1.8615e-03 1.4136e-03 1.2270e-04 3.5028e-04 7.0477e+00 2.4524e+00 diff --git a/ex15.out b/ex15.out index 075ae196..9a9a3664 100644 --- a/ex15.out +++ b/ex15.out @@ -157,11 +157,19 @@ Reading input data for simulation 1. 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 +WARNING: +Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns... + + 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 +WARNING: +Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns... + + USER_PUNCH start 10 punch TOTAL_TIME/3600 + 3600/4/3600 @@ -209,10 +217,14 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. END WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. +WARNING: +Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns... + + TRANSPORT Last 55 hours with background infilling solution shifts 110 END -------------------------------- -End of Run after 5.485 Seconds. -------------------------------- +WARNING: +Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns... + diff --git a/ex15.sel b/ex15.sel index 961a8602..5e9063e5 100644 --- a/ex15.sel +++ b/ex15.sel @@ -1,5 +1,5 @@ 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+00 0.0000e+00 0.0000e+00 0.0000e+00 5.0000e-01 0.0000e+00 0.0000e+00 0.0000e+00 + 1 transp 10 9.5 0 0 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 5.0000e-01 0.0000e+00 0.0000e+00 1.3600e-04 1 transp 10 9.5 3600 1 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1.5000e+00 0.0000e+00 0.0000e+00 1.3572e-04 1 transp 10 9.5 7200 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e+00 0.0000e+00 0.0000e+00 1.3544e-04 1 transp 10 9.5 10800 3 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.5000e+00 0.0000e+00 0.0000e+00 1.3515e-04 @@ -20,7 +20,7 @@ 1 transp 10 9.5 64800 18 6.50914 13.8808 4.1316e-11 4.4051e-07 2.5526e-07 2.1274e-08 1.8500e+01 2.2982e-11 1.9215e-10 1.5306e-04 1 transp 10 9.5 68400 19 6.52519 13.8647 4.4065e-11 5.5820e-07 2.6236e-07 2.5276e-08 1.9500e+01 2.9022e-11 2.4826e-10 1.5586e-04 1 transp 10 9.5 72000 20 6.53959 13.8502 4.6562e-11 6.8880e-07 2.6819e-07 2.9517e-08 2.0500e+01 3.5915e-11 3.1170e-10 1.5876e-04 - 2 transp 10 9.5 72000 0 6.53959 13.8502 4.6562e-11 6.8880e-07 2.6819e-07 2.9517e-08 2.0500e+01 0.0000e+00 0.0000e+00 0.0000e+00 + 2 transp 10 9.5 72000 0 6.53959 13.8502 4.6562e-11 6.8880e-07 2.6819e-07 2.9517e-08 2.0500e+01 3.5915e-11 3.1170e-10 1.5876e-04 2 transp 10 9.5 75600 1 6.55254 13.8371 4.8804e-11 8.3068e-07 2.7284e-07 3.3961e-08 2.1500e+01 4.3669e-11 3.8179e-10 1.6174e-04 2 transp 10 9.5 79200 2 6.56419 13.8254 5.0791e-11 9.8198e-07 2.7644e-07 3.8576e-08 2.2500e+01 5.2280e-11 4.5769e-10 1.6481e-04 2 transp 10 9.5 82800 3 6.57469 13.8148 5.2526e-11 1.1406e-06 2.7905e-07 4.3329e-08 2.3500e+01 6.1739e-11 5.3842e-10 1.6796e-04 @@ -76,7 +76,7 @@ 2 transp 10 9.5 262800 53 6.00741 14.3863 3.2200e-13 2.4501e-08 6.3161e-09 1.5182e-07 7.3500e+01 7.3678e-10 1.7238e-11 2.6756e-04 2 transp 10 9.5 266400 54 6.00603 14.3877 2.6398e-13 2.0046e-08 5.1944e-09 1.5152e-07 7.4500e+01 7.3880e-10 1.4145e-11 2.6713e-04 2 transp 10 9.5 270000 55 6.0049 14.3888 2.1600e-13 1.6379e-08 4.2615e-09 1.5130e-07 7.5500e+01 7.4066e-10 1.1589e-11 2.6667e-04 - 3 transp 20 9.75 0 0 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e-01 0.0000e+00 0.0000e+00 0.0000e+00 + 3 transp 20 9.75 0 0 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e-01 0.0000e+00 0.0000e+00 1.3600e-04 3 transp 20 9.75 3600 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1.2500e+00 0.0000e+00 0.0000e+00 1.3572e-04 3 transp 20 9.75 7200 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.2500e+00 0.0000e+00 0.0000e+00 1.3544e-04 3 transp 20 9.75 10800 6 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.2500e+00 0.0000e+00 0.0000e+00 1.3515e-04 @@ -97,7 +97,7 @@ 3 transp 20 9.75 64800 36 6.50373 13.8863 4.0006e-11 3.5884e-07 2.5026e-07 1.7897e-08 1.8250e+01 1.6082e-11 1.3490e-10 1.5046e-04 3 transp 20 9.75 68400 38 6.52082 13.8691 4.2945e-11 4.6679e-07 2.5828e-07 2.1688e-08 1.9250e+01 2.0945e-11 1.8130e-10 1.5310e-04 3 transp 20 9.75 72000 40 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 2.6637e-11 2.3572e-10 1.5584e-04 - 4 transp 20 9.75 72000 0 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 0.0000e+00 0.0000e+00 0.0000e+00 + 4 transp 20 9.75 72000 0 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 2.6637e-11 2.3572e-10 1.5584e-04 4 transp 20 9.75 75600 2 6.54997 13.8397 4.8105e-11 7.2569e-07 2.7053e-07 3.0100e-08 2.1250e+01 3.3181e-11 2.9788e-10 1.5869e-04 4 transp 20 9.75 79200 4 6.5624 13.8272 5.0312e-11 8.7369e-07 2.7496e-07 3.4649e-08 2.2250e+01 4.0590e-11 3.6721e-10 1.6162e-04 4 transp 20 9.75 82800 6 6.57359 13.8159 5.2265e-11 1.0315e-06 2.7837e-07 3.9378e-08 2.3250e+01 4.8869e-11 4.4295e-10 1.6463e-04 diff --git a/ex15a.out b/ex15a.out index 64c3ed37..0c18f49f 100644 --- a/ex15a.out +++ b/ex15a.out @@ -143,11 +143,19 @@ Reading input data for simulation 1. 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 +WARNING: +Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns... + + 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 +WARNING: +Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns... + + USER_PUNCH start 10 punch TOTAL_TIME/3600 + 3600/4/3600 @@ -186,10 +194,14 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. END WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. +WARNING: +Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns... + + TRANSPORT Last 55 hours with background infilling solution shifts 110 END -------------------------------- -End of Run after 5.233 Seconds. -------------------------------- +WARNING: +Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns... + diff --git a/ex15b.out b/ex15b.out index 30931b46..3b5dcddd 100644 --- a/ex15b.out +++ b/ex15b.out @@ -186,7 +186,3 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. TRANSPORT Last 55 hours with background infilling solution shifts 110 END -------------------------------- -End of Run after 5.211 Seconds. -------------------------------- - diff --git a/ex16.out b/ex16.out index ada64762..3e9887f3 100644 --- a/ex16.out +++ b/ex16.out @@ -78,15 +78,16 @@ Initial solution 1. pH = 6.200 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 37 - Density (g/cm³) = 0.99708 + Specific Conductance (µS/cm, 25°C) = 37 + Density (g/cm³) = 0.99708 Volume (L) = 1.00300 + Viscosity (mPa s) = 0.89033 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.852e-04 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 7.825e-04 Total CO2 (mol/kg) = 7.825e-04 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 1.400e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90 Iterations = 7 @@ -96,58 +97,59 @@ Initial solution 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.465e-07 6.310e-07 -6.189 -6.200 -0.011 0.00 OH- 1.645e-08 1.604e-08 -7.784 -7.795 -0.011 -4.12 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(4) 7.825e-04 CO2 4.540e-04 4.540e-04 -3.343 -3.343 0.000 34.43 - HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 24.67 + HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 24.54 CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 - MgHCO3+ 1.003e-07 9.781e-08 -6.999 -7.010 -0.011 5.47 - CO3-2 2.628e-08 2.379e-08 -7.580 -7.624 -0.043 -5.31 - NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000 1.80 - (CO2)2 3.783e-09 3.784e-09 -8.422 -8.422 0.000 68.87 + MgHCO3+ 1.003e-07 9.779e-08 -6.999 -7.010 -0.011 5.47 + NaHCO3 2.795e-08 2.796e-08 -7.554 -7.554 0.000 28.00 + CO3-2 2.628e-08 2.379e-08 -7.580 -7.624 -0.043 -4.11 + (CO2)2 3.783e-09 3.783e-09 -8.422 -8.422 0.000 68.87 CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60 - MgCO3 5.928e-10 5.929e-10 -9.227 -9.227 0.000 -17.09 - NaCO3- 5.935e-11 5.788e-11 -10.227 -10.238 -0.011 -1.04 + MgCO3 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09 Ca 7.800e-05 Ca+2 7.760e-05 7.023e-05 -4.110 -4.153 -0.043 -18.17 CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 - CaSO4 1.110e-07 1.111e-07 -6.954 -6.954 0.000 7.50 + CaSO4 1.110e-07 1.110e-07 -6.955 -6.955 0.000 7.50 CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60 CaOH+ 1.894e-11 1.847e-11 -10.723 -10.733 -0.011 (0) - CaHSO4+ 4.723e-13 4.606e-13 -12.326 -12.337 -0.011 (0) + CaHSO4+ 4.721e-13 4.604e-13 -12.326 -12.337 -0.011 (0) Cl 1.400e-05 Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.07 + HCl 2.966e-12 2.967e-12 -11.528 -11.528 0.000 (0) H(0) 5.636e-24 H2 2.818e-24 2.818e-24 -23.550 -23.550 0.000 28.61 K 2.800e-05 K+ 2.800e-05 2.730e-05 -4.553 -4.564 -0.011 9.00 - KSO4- 1.749e-09 1.706e-09 -8.757 -8.768 -0.011 34.10 + KSO4- 9.153e-10 8.919e-10 -9.038 -9.050 -0.011 17.32 Mg 2.900e-05 - Mg+2 2.885e-05 2.612e-05 -4.540 -4.583 -0.043 -21.86 - MgHCO3+ 1.003e-07 9.781e-08 -6.999 -7.010 -0.011 5.47 - MgSO4 5.444e-08 5.445e-08 -7.264 -7.264 0.000 5.84 - MgCO3 5.928e-10 5.929e-10 -9.227 -9.227 0.000 -17.09 - MgOH+ 1.541e-10 1.503e-10 -9.812 -9.823 -0.011 (0) + Mg+2 2.884e-05 2.611e-05 -4.540 -4.583 -0.043 -21.86 + MgHCO3+ 1.003e-07 9.779e-08 -6.999 -7.010 -0.011 5.47 + MgSO4 6.076e-08 6.077e-08 -7.216 -7.216 0.000 -0.83 + MgCO3 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09 + MgOH+ 1.540e-10 1.503e-10 -9.812 -9.823 -0.011 (0) + Mg(SO4)2-2 1.963e-12 1.779e-12 -11.707 -11.750 -0.043 33.91 Na 1.340e-04 Na+ 1.340e-04 1.307e-04 -3.873 -3.884 -0.011 -1.49 - NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000 1.80 - NaSO4- 5.970e-09 5.823e-09 -8.224 -8.235 -0.011 13.66 - NaCO3- 5.935e-11 5.788e-11 -10.227 -10.238 -0.011 -1.04 + NaHCO3 2.795e-08 2.796e-08 -7.554 -7.554 0.000 28.00 + NaSO4- 4.656e-09 4.537e-09 -8.332 -8.343 -0.011 14.50 NaOH 2.096e-22 2.096e-22 -21.679 -21.679 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40 S(6) 1.000e-05 - SO4-2 9.827e-06 8.892e-06 -5.008 -5.051 -0.043 14.48 - CaSO4 1.110e-07 1.111e-07 -6.954 -6.954 0.000 7.50 - MgSO4 5.444e-08 5.445e-08 -7.264 -7.264 0.000 5.84 - NaSO4- 5.970e-09 5.823e-09 -8.224 -8.235 -0.011 13.66 - KSO4- 1.749e-09 1.706e-09 -8.757 -8.768 -0.011 34.10 - HSO4- 5.594e-10 5.455e-10 -9.252 -9.263 -0.011 40.27 - CaHSO4+ 4.723e-13 4.606e-13 -12.326 -12.337 -0.011 (0) + SO4-2 9.823e-06 8.889e-06 -5.008 -5.051 -0.043 14.75 + CaSO4 1.110e-07 1.110e-07 -6.955 -6.955 0.000 7.50 + MgSO4 6.076e-08 6.077e-08 -7.216 -7.216 0.000 -0.83 + NaSO4- 4.656e-09 4.537e-09 -8.332 -8.343 -0.011 14.50 + KSO4- 9.153e-10 8.919e-10 -9.038 -9.050 -0.011 17.32 + HSO4- 5.592e-10 5.453e-10 -9.252 -9.263 -0.011 40.27 + Mg(SO4)2-2 1.963e-12 1.779e-12 -11.707 -11.750 -0.043 33.91 + CaHSO4+ 4.721e-13 4.604e-13 -12.326 -12.337 -0.011 (0) Si 2.730e-04 H4SiO4 2.729e-04 2.730e-04 -3.564 -3.564 0.000 52.08 H3SiO4- 6.542e-08 6.379e-08 -7.184 -7.195 -0.011 27.96 @@ -159,15 +161,20 @@ Si 2.730e-04 Anhydrite -4.93 -9.20 -4.28 CaSO4 Aragonite -3.44 -11.78 -8.34 CaCO3 + Arcanite -12.30 -14.18 -1.88 K2SO4 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) -1.87 -3.34 -1.47 CO2 - Dolomite -6.89 -23.98 -17.09 CaMg(CO3)2 + Dolomite -6.90 -23.98 -17.08 CaMg(CO3)2 + Epsomite -7.90 -9.63 -1.74 MgSO4:7H2O 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 + Hexahydrite -8.07 -9.63 -1.57 MgSO4:6H2O + Kieserite -8.47 -9.63 -1.16 MgSO4:H2O + Mirabilite -11.58 -12.82 -1.24 Na2SO4:10H2O 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 @@ -175,6 +182,7 @@ Si 2.730e-04 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 + Thenardite -12.52 -12.82 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -198,76 +206,78 @@ Initial solution 2. pH = 6.800 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 94 - Density (g/cm³) = 0.99712 + Specific Conductance (µS/cm, 25°C) = 95 + Density (g/cm³) = 0.99712 Volume (L) = 1.00301 + Viscosity (mPa s) = 0.89066 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.314e-03 + Ionic strength (mol/kgw) = 1.313e-03 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 1.199e-03 Total CO2 (mol/kg) = 1.199e-03 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.400e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73 - Iterations = 6 + Iterations = 6 (13 overall) Total H = 1.110150e+02 Total O = 5.551125e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.647e-07 1.585e-07 -6.783 -6.800 -0.017 0.00 OH- 6.652e-08 6.386e-08 -7.177 -7.195 -0.018 -4.10 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(4) 1.199e-03 - HCO3- 8.907e-04 8.558e-04 -3.050 -3.068 -0.017 24.69 + HCO3- 8.907e-04 8.558e-04 -3.050 -3.068 -0.017 24.56 CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 34.43 CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68 - MgHCO3+ 6.233e-07 5.985e-07 -6.205 -6.223 -0.018 5.48 - CO3-2 2.972e-07 2.532e-07 -6.527 -6.596 -0.069 -5.25 - NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 1.80 + MgHCO3+ 6.230e-07 5.982e-07 -6.205 -6.223 -0.018 5.48 + CO3-2 2.972e-07 2.532e-07 -6.527 -6.596 -0.069 -4.05 + NaHCO3 1.422e-07 1.423e-07 -6.847 -6.847 0.000 28.00 CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 - MgCO3 1.444e-08 1.444e-08 -7.840 -7.840 0.000 -17.09 + MgCO3 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09 (CO2)2 1.707e-09 1.707e-09 -8.768 -8.768 0.000 68.87 - NaCO3- 1.221e-09 1.172e-09 -8.913 -8.931 -0.018 -1.02 Ca 2.600e-04 Ca+2 2.567e-04 2.187e-04 -3.591 -3.660 -0.070 -18.13 CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68 - CaSO4 7.909e-07 7.911e-07 -6.102 -6.102 0.000 7.50 + CaSO4 7.901e-07 7.903e-07 -6.102 -6.102 0.000 7.50 CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 CaOH+ 2.385e-10 2.290e-10 -9.623 -9.640 -0.018 (0) - CaHSO4+ 8.583e-13 8.242e-13 -12.066 -12.084 -0.018 (0) + CaHSO4+ 8.575e-13 8.234e-13 -12.067 -12.084 -0.018 (0) Cl 3.000e-05 Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.08 + HCl 1.571e-12 1.573e-12 -11.804 -11.803 0.001 (0) H(0) 3.555e-25 H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 28.61 K 4.000e-05 K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 9.01 - KSO4- 5.713e-09 5.489e-09 -8.243 -8.261 -0.017 34.11 + KSO4- 2.993e-09 2.869e-09 -8.524 -8.542 -0.018 18.43 Mg 7.101e-05 - Mg+2 7.008e-05 5.977e-05 -4.154 -4.224 -0.069 -21.81 - MgHCO3+ 6.233e-07 5.985e-07 -6.205 -6.223 -0.018 5.48 - MgSO4 2.850e-07 2.851e-07 -6.545 -6.545 0.000 5.84 - MgCO3 1.444e-08 1.444e-08 -7.840 -7.840 0.000 -17.09 - MgOH+ 1.424e-09 1.369e-09 -8.846 -8.864 -0.017 (0) + Mg+2 7.005e-05 5.974e-05 -4.155 -4.224 -0.069 -21.81 + MgHCO3+ 6.230e-07 5.982e-07 -6.205 -6.223 -0.018 5.48 + MgSO4 3.177e-07 3.179e-07 -6.498 -6.498 0.000 -0.83 + MgCO3 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09 + MgOH+ 1.424e-09 1.369e-09 -8.847 -8.864 -0.017 (0) + Mg(SO4)2-2 2.490e-11 2.128e-11 -10.604 -10.672 -0.068 35.32 Na 2.590e-04 Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018 -1.47 - NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 1.80 - NaSO4- 2.639e-08 2.535e-08 -7.579 -7.596 -0.017 13.77 - NaCO3- 1.221e-09 1.172e-09 -8.913 -8.931 -0.018 -1.02 + NaHCO3 1.422e-07 1.423e-07 -6.847 -6.847 0.000 28.00 + NaSO4- 2.060e-08 1.974e-08 -7.686 -7.705 -0.018 14.55 NaOH 1.587e-21 1.588e-21 -20.799 -20.799 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40 S(6) 2.500e-05 - SO4-2 2.389e-05 2.034e-05 -4.622 -4.692 -0.070 14.53 - CaSO4 7.909e-07 7.911e-07 -6.102 -6.102 0.000 7.50 - MgSO4 2.850e-07 2.851e-07 -6.545 -6.545 0.000 5.84 - NaSO4- 2.639e-08 2.535e-08 -7.579 -7.596 -0.017 13.77 - KSO4- 5.713e-09 5.489e-09 -8.243 -8.261 -0.017 34.11 - HSO4- 3.265e-10 3.135e-10 -9.486 -9.504 -0.018 40.28 - CaHSO4+ 8.583e-13 8.242e-13 -12.066 -12.084 -0.018 (0) + SO4-2 2.387e-05 2.032e-05 -4.622 -4.692 -0.070 14.81 + CaSO4 7.901e-07 7.903e-07 -6.102 -6.102 0.000 7.50 + MgSO4 3.177e-07 3.179e-07 -6.498 -6.498 0.000 -0.83 + NaSO4- 2.060e-08 1.974e-08 -7.686 -7.705 -0.018 14.55 + KSO4- 2.993e-09 2.869e-09 -8.524 -8.542 -0.018 18.43 + HSO4- 3.262e-10 3.132e-10 -9.487 -9.504 -0.018 40.28 + Mg(SO4)2-2 2.490e-11 2.128e-11 -10.604 -10.672 -0.068 35.32 + CaHSO4+ 8.575e-13 8.234e-13 -12.067 -12.084 -0.018 (0) Si 4.100e-04 H4SiO4 4.096e-04 4.098e-04 -3.388 -3.387 0.000 52.08 H3SiO4- 3.970e-07 3.812e-07 -6.401 -6.419 -0.018 27.98 @@ -279,15 +289,20 @@ Si 4.100e-04 Anhydrite -4.07 -8.35 -4.28 CaSO4 Aragonite -1.92 -10.26 -8.34 CaCO3 + Arcanite -11.64 -13.52 -1.88 K2SO4 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) -2.05 -3.52 -1.47 CO2 - Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2 + Dolomite -3.99 -21.08 -17.08 CaMg(CO3)2 + Epsomite -7.18 -8.92 -1.74 MgSO4:7H2O 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 -9.71 -8.14 1.57 NaCl + Hexahydrite -7.35 -8.92 -1.57 MgSO4:6H2O + Kieserite -7.75 -8.92 -1.16 MgSO4:H2O + Mirabilite -10.66 -11.90 -1.24 Na2SO4:10H2O 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 @@ -295,6 +310,7 @@ Si 4.100e-04 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 + Thenardite -11.60 -11.90 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -347,15 +363,15 @@ Solution fractions: Minimum Maximum Solution 1 1.000e+00 1.000e+00 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00 -Phase mole transfers: Minimum Maximum - Halite 1.600e-05 1.490e-05 1.710e-05 NaCl - Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O - Kaolinite -3.392e-05 -5.587e-05 -1.224e-05 Al2Si2O5(OH)4 -Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH)2 - CO2(g) 3.006e-04 2.363e-04 3.655e-04 CO2 - Calcite 1.161e-04 1.007e-04 1.309e-04 CaCO3 - Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 - Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O8 +Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm) + Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.71) + Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.62, -3.77) + Kaolinite -3.392e-05 -5.587e-05 -1.224e-05 Al2Si2O5(OH)4 ( , ) +Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH ( , ) + CO2(g) 3.006e-04 2.363e-04 3.656e-04 CO2 ( -1.87, -2.05) + Calcite 1.161e-04 1.007e-04 1.309e-04 CaCO3 ( -3.30, -1.78) + Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 ( , ) + Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O ( , ) Redox mole transfers: @@ -409,15 +425,15 @@ Solution fractions: Minimum Maximum Solution 1 1.000e+00 1.000e+00 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00 -Phase mole transfers: Minimum Maximum - Halite 1.600e-05 1.490e-05 1.710e-05 NaCl - Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O - Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4 - CO2(g) 3.140e-04 2.490e-04 3.795e-04 CO2 - Calcite 1.028e-04 8.680e-05 1.182e-04 CaCO3 - Chalcedony -1.084e-04 -1.473e-04 -6.906e-05 SiO2 - Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 - Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O8 +Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm) + Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.71) + Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.62, -3.77) + Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4 ( , ) + CO2(g) 3.140e-04 2.490e-04 3.795e-04 CO2 ( -1.87, -2.05) + Calcite 1.028e-04 8.680e-05 1.182e-04 CaCO3 ( -3.30, -1.78) + Chalcedony -1.084e-04 -1.473e-04 -6.906e-05 SiO2 ( -0.01, 0.16) + Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 ( , ) + Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O ( , ) Redox mole transfers: @@ -443,7 +459,3 @@ End of simulation. Reading input data for simulation 2. ------------------------------------ -------------------------------- -End of Run after 0.019 Seconds. -------------------------------- - diff --git a/ex17.out b/ex17.out index 513b547b..7665baae 100644 --- a/ex17.out +++ b/ex17.out @@ -90,15 +90,16 @@ Initial solution 1. Black Sea water pH = 8.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 30387 - Density (g/cm³) = 1.01092 - Volume (L) = 1.00789 + Specific Conductance (µS/cm, 25°C) = 30482 + Density (g/cm³) = 1.01090 + Volume (L) = 1.00790 + Viscosity (mPa s) = 0.92638 Activity of water = 0.990 Ionic strength (mol/kgw) = 3.751e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 7.601e-04 Total CO2 (mol/kg) = 7.375e-04 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 Iterations = 8 @@ -112,7 +113,7 @@ Initial solution 1. Black Sea water MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.669e-06 1.002e-06 -5.777 -5.999 -0.222 -3.15 H+ 1.290e-08 1.000e-08 -7.890 -8.000 -0.110 0.00 @@ -120,8 +121,8 @@ Initial solution 1. Black Sea water Br 4.401e-04 Br- 4.401e-04 3.007e-04 -3.356 -3.522 -0.165 25.07 C(4) 7.375e-04 - HCO3- 6.974e-04 4.854e-04 -3.157 -3.314 -0.157 25.91 - CO3-2 1.577e-05 2.223e-06 -4.802 -5.653 -0.851 -1.35 + HCO3- 6.974e-04 4.854e-04 -3.157 -3.314 -0.157 25.88 + CO3-2 1.577e-05 2.223e-06 -4.802 -5.653 -0.851 -1.45 MgCO3 1.412e-05 1.412e-05 -4.850 -4.850 0.000 -17.09 CO2 1.018e-05 1.076e-05 -4.992 -4.968 0.024 34.43 Ca 5.841e-03 @@ -137,7 +138,7 @@ Mg 2.807e-02 Na 2.544e-01 Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 S(6) 1.527e-02 - SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.32 + SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 18.12 HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79 ------------------------------Saturation indices------------------------------- @@ -152,10 +153,10 @@ S(6) 1.527e-02 Bloedite -6.63 -8.98 -2.35 Na2Mg(SO4)2:4H2O Brucite -3.24 -14.12 -10.88 Mg(OH)2 Burkeite -14.66 -15.43 -0.77 Na6CO3(SO4)2 - Calcite 0.01 -8.49 -8.50 CaCO3 + Calcite -0.09 -8.49 -8.41 CaCO3 Carnallite -11.16 -6.74 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 0.81 -16.27 -17.08 CaMg(CO3)2 + Dolomite 0.82 -16.27 -17.09 CaMg(CO3)2 Epsomite -2.99 -4.84 -1.85 MgSO4:7H2O Gaylussite -6.22 -15.64 -9.42 CaNa2(CO3)2:5H2O Glaserite -9.69 -13.50 -3.80 NaK3(SO4)2 @@ -211,18 +212,19 @@ Initial solution 2. Composition during halite precipitation pH = 5.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 187052 - Density (g/cm³) = 1.27230 - Volume (L) = 1.13169 + Specific Conductance (µS/cm, 25°C) = 189938 + Density (g/cm³) = 1.27454 + Volume (L) = 1.12971 + Viscosity (mPa s) = 3.68619 Activity of water = 0.678 Ionic strength (mol/kgw) = 1.111e+01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 7.522e-06 Total CO2 (mol/kg) = 6.950e-06 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 4.629e-02 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29 - Iterations = 16 + Iterations = 16 (24 overall) Gamma iterations = 7 Osmotic coefficient = 1.72913 Density of water = 0.99704 @@ -233,7 +235,7 @@ Initial solution 2. Composition during halite precipitation MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 5.437e-07 1.000e-05 -6.265 -5.000 1.265 0.00 OH- 1.211e-08 6.863e-10 -7.917 -9.163 -1.246 11.12 @@ -241,10 +243,10 @@ Initial solution 2. Composition during halite precipitation Br 3.785e-02 Br- 3.785e-02 4.933e-02 -1.422 -1.307 0.115 26.52 C(4) 6.950e-06 - HCO3- 4.243e-06 3.324e-07 -5.372 -6.478 -1.106 46.24 + HCO3- 4.243e-06 3.324e-07 -5.372 -6.478 -1.106 37.30 CO2 2.631e-06 1.076e-05 -5.580 -4.968 0.612 34.43 MgCO3 7.035e-08 7.035e-08 -7.153 -7.153 0.000 -17.09 - CO3-2 5.753e-09 1.522e-12 -8.240 -11.818 -3.578 14.97 + CO3-2 5.753e-09 1.522e-12 -8.240 -11.818 -3.578 14.43 Cl 6.004e+00 Cl- 6.004e+00 4.547e+00 0.778 0.658 -0.121 20.71 K 4.578e-01 @@ -256,7 +258,7 @@ Mg 2.354e+00 Na 2.720e+00 Na+ 2.720e+00 8.832e+00 0.435 0.946 0.511 2.22 S(6) 8.986e-01 - SO4-2 8.986e-01 2.396e-03 -0.046 -2.621 -2.574 30.60 + SO4-2 8.986e-01 2.396e-03 -0.046 -2.621 -2.574 28.39 HSO4- 2.838e-06 2.282e-06 -5.547 -5.642 -0.095 42.44 ------------------------------Saturation indices------------------------------- @@ -336,12 +338,12 @@ Solution fractions: Minimum Maximum Solution 1 8.815e+01 8.780e+01 8.815e+01 Solution 2 1.000e+00 1.000e+00 1.000e+00 -Phase mole transfers: Minimum Maximum - H2O(g) -4.837e+03 -4.817e+03 -4.817e+03 H2O - Calcite -3.350e-02 -3.434e-02 -3.253e-02 CaCO3 - CO2(g) -3.151e-02 -3.397e-02 -2.893e-02 CO2 - Gypsum -4.814e-01 -4.951e-01 -4.658e-01 CaSO4:2H2O - Halite -1.975e+01 -2.033e+01 -1.902e+01 NaCl +Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm) + H2O(g) -4.837e+03 -4.817e+03 -4.817e+03 H2O ( -1.51, -1.67) + Calcite -3.350e-02 -3.434e-02 -3.253e-02 CaCO3 ( -0.09, ) + CO2(g) -3.151e-02 -3.397e-02 -2.893e-02 CO2 ( -3.50, -3.50) + Gypsum -4.814e-01 -4.951e-01 -4.658e-01 CaSO4:2H2O ( -0.93, ) + Halite -1.975e+01 -2.033e+01 -1.902e+01 NaCl ( -3.02, 0.02) Redox mole transfers: @@ -367,7 +369,3 @@ End of simulation. Reading input data for simulation 2. ------------------------------------ -------------------------------- -End of Run after 0.017 Seconds. -------------------------------- - diff --git a/ex17b.out b/ex17b.out index 0dd079ed..eddc464d 100644 --- a/ex17b.out +++ b/ex17b.out @@ -92,15 +92,16 @@ Initial solution 1. Black Sea water pH = 8.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 30387 - Density (g/cm³) = 1.01092 - Volume (L) = 1.00789 + Specific Conductance (µS/cm, 25°C) = 30482 + Density (g/cm³) = 1.01090 + Volume (L) = 1.00790 + Viscosity (mPa s) = 0.92638 Activity of water = 0.990 Ionic strength (mol/kgw) = 3.751e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 7.601e-04 Total CO2 (mol/kg) = 7.375e-04 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 Iterations = 8 @@ -114,7 +115,7 @@ Initial solution 1. Black Sea water MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.669e-06 1.002e-06 -5.777 -5.999 -0.222 -3.15 H+ 1.290e-08 1.000e-08 -7.890 -8.000 -0.110 0.00 @@ -122,8 +123,8 @@ Initial solution 1. Black Sea water Br 4.401e-04 Br- 4.401e-04 3.007e-04 -3.356 -3.522 -0.165 25.07 C(4) 7.375e-04 - HCO3- 6.974e-04 4.854e-04 -3.157 -3.314 -0.157 25.91 - CO3-2 1.577e-05 2.223e-06 -4.802 -5.653 -0.851 -1.35 + HCO3- 6.974e-04 4.854e-04 -3.157 -3.314 -0.157 25.88 + CO3-2 1.577e-05 2.223e-06 -4.802 -5.653 -0.851 -1.45 MgCO3 1.412e-05 1.412e-05 -4.850 -4.850 0.000 -17.09 CO2 1.018e-05 1.076e-05 -4.992 -4.968 0.024 34.43 Ca 5.841e-03 @@ -139,7 +140,7 @@ Mg 2.807e-02 Na 2.544e-01 Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 S(6) 1.527e-02 - SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.32 + SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 18.12 HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79 ------------------------------Saturation indices------------------------------- @@ -154,10 +155,10 @@ S(6) 1.527e-02 Bloedite -6.63 -8.98 -2.35 Na2Mg(SO4)2:4H2O Brucite -3.24 -14.12 -10.88 Mg(OH)2 Burkeite -14.66 -15.43 -0.77 Na6CO3(SO4)2 - Calcite 0.01 -8.49 -8.50 CaCO3 + Calcite -0.09 -8.49 -8.41 CaCO3 Carnallite -11.16 -6.74 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 0.81 -16.27 -17.08 CaMg(CO3)2 + Dolomite 0.82 -16.27 -17.09 CaMg(CO3)2 Epsomite -2.99 -4.84 -1.85 MgSO4:7H2O Gaylussite -6.22 -15.64 -9.42 CaNa2(CO3)2:5H2O Glaserite -9.69 -13.50 -3.80 NaK3(SO4)2 @@ -226,8 +227,8 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -1.27 -5.52 -4.25 0.000e+00 0 0.000e+00 Bischofite -8.16 -3.56 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.300e-06 -Calcite 0.00 -8.50 -8.50 0.000e+00 3.893e-06 3.893e-06 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 0.000e+00 +Calcite -0.09 -8.49 -8.41 0.000e+00 0 0.000e+00 Carnallite -11.16 -6.74 4.42 0.000e+00 0 0.000e+00 Epsomite -2.99 -4.84 -1.85 0.000e+00 0 0.000e+00 Glauberite -4.32 -9.67 -5.35 0.000e+00 0 0.000e+00 @@ -242,8 +243,8 @@ Polyhalite -9.73 -23.47 -13.74 0.000e+00 0 0.000e+00 Elements Molality Moles Br 4.401e-04 4.401e-04 - C 7.303e-04 7.303e-04 - Ca 5.837e-03 5.837e-03 + C 7.375e-04 7.375e-04 + Ca 5.841e-03 5.841e-03 Cl 2.930e-01 2.930e-01 K 4.960e-03 4.960e-03 Mg 2.807e-02 2.807e-02 @@ -252,76 +253,77 @@ Polyhalite -9.73 -23.47 -13.74 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- - pH = 7.996 Charge balance + pH = 8.000 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 30386 - Density (g/cm³) = 1.01092 - Volume (L) = 1.00789 + Specific Conductance (µS/cm, 25°C) = 30482 + Density (g/cm³) = 1.01090 + Volume (L) = 1.00790 + Viscosity (mPa s) = 0.92638 Activity of water = 0.990 Ionic strength (mol/kgw) = 3.751e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.523e-04 - Total CO2 (mol/kg) = 7.303e-04 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 7.601e-04 + Total CO2 (mol/kg) = 7.375e-04 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 - Iterations = 3 - Gamma iterations = 2 + Iterations = 1 + Gamma iterations = 1 Osmotic coefficient = 0.89867 Density of water = 0.99704 Total H = 1.110131e+02 - Total O = 5.556949e+01 + Total O = 5.556951e+01 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.653e-06 9.928e-07 -5.782 -6.003 -0.222 -3.15 - H+ 1.302e-08 1.010e-08 -7.885 -7.996 -0.110 0.00 + OH- 1.669e-06 1.002e-06 -5.777 -5.999 -0.222 -3.15 + H+ 1.290e-08 1.000e-08 -7.890 -8.000 -0.110 0.00 H2O 5.551e+01 9.903e-01 1.744 -0.004 0.000 18.07 Br 4.401e-04 Br- 4.401e-04 3.007e-04 -3.356 -3.522 -0.165 25.07 -C(4) 7.303e-04 - HCO3- 6.908e-04 4.808e-04 -3.161 -3.318 -0.157 25.91 - CO3-2 1.547e-05 2.181e-06 -4.810 -5.661 -0.851 -1.35 - MgCO3 1.386e-05 1.386e-05 -4.858 -4.858 0.000 -17.09 +C(4) 7.375e-04 + HCO3- 6.974e-04 4.854e-04 -3.157 -3.314 -0.157 25.88 + CO3-2 1.577e-05 2.223e-06 -4.802 -5.653 -0.851 -1.45 + MgCO3 1.412e-05 1.412e-05 -4.850 -4.850 0.000 -17.09 CO2 1.018e-05 1.076e-05 -4.992 -4.968 0.024 34.43 -Ca 5.837e-03 - Ca+2 5.837e-03 1.445e-03 -2.234 -2.840 -0.606 -16.97 +Ca 5.841e-03 + Ca+2 5.841e-03 1.446e-03 -2.233 -2.840 -0.606 -16.97 Cl 2.930e-01 Cl- 2.930e-01 1.964e-01 -0.533 -0.707 -0.174 18.61 K 4.960e-03 K+ 4.960e-03 3.419e-03 -2.305 -2.466 -0.162 9.48 Mg 2.807e-02 - Mg+2 2.806e-02 7.498e-03 -1.552 -2.125 -0.573 -20.69 - MgCO3 1.386e-05 1.386e-05 -4.858 -4.858 0.000 -17.09 - MgOH+ 1.229e-06 1.142e-06 -5.910 -5.942 -0.032 (0) + Mg+2 2.805e-02 7.498e-03 -1.552 -2.125 -0.573 -20.69 + MgCO3 1.412e-05 1.412e-05 -4.850 -4.850 0.000 -17.09 + MgOH+ 1.241e-06 1.153e-06 -5.906 -5.938 -0.032 (0) Na 2.544e-01 Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 S(6) 1.527e-02 - SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.32 - HSO4- 2.929e-09 2.004e-09 -8.533 -8.698 -0.165 40.79 + SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 18.12 + HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -1.27 -5.52 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.27 -8.49 -8.22 CaCO3 Arcanite -5.73 -7.61 -1.88 K2SO4 - Artinite -3.26 16.40 19.66 Mg2CO3(OH)2:3H2O + Artinite -3.25 16.41 19.66 Mg2CO3(OH)2:3H2O Bischofite -8.16 -3.56 4.59 MgCl2:6H2O Bloedite -6.63 -8.98 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.25 -14.13 -10.88 Mg(OH)2 - Burkeite -14.67 -15.44 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -3.24 -14.12 -10.88 Mg(OH)2 + Burkeite -14.66 -15.43 -0.77 Na6CO3(SO4)2 + Calcite -0.09 -8.49 -8.41 CaCO3 Carnallite -11.16 -6.74 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 0.80 -16.29 -17.08 CaMg(CO3)2 + Dolomite 0.82 -16.27 -17.09 CaMg(CO3)2 Epsomite -2.99 -4.84 -1.85 MgSO4:7H2O - Gaylussite -6.23 -15.66 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -6.22 -15.64 -9.42 CaNa2(CO3)2:5H2O Glaserite -9.69 -13.50 -3.80 NaK3(SO4)2 Glauberite -4.32 -9.67 -5.35 Na2Ca(SO4)2 Goergeyite -5.85 -35.22 -29.37 K2Ca5(SO4)6H2O @@ -329,30 +331,30 @@ S(6) 1.527e-02 H2O(g) -1.51 -0.00 1.50 H2O Halite -3.02 -1.44 1.58 NaCl Hexahydrite -3.26 -4.83 -1.57 MgSO4:6H2O - Huntite -0.75 9.50 10.24 CaMg3(CO3)4 + Huntite -0.71 9.53 10.24 CaMg3(CO3)4 Kainite -7.80 -7.99 -0.19 KMgClSO4:3H2O Kalicinite -6.18 -16.12 -9.94 KHCO3 Kieserite -4.54 -4.81 -0.27 MgSO4:H2O - Labile_S -8.16 -13.84 -5.67 Na4Ca(SO4)3:2H2O + Labile_S -8.16 -13.83 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -3.94 -4.82 -0.89 MgSO4:4H2O Leonite -8.46 -12.44 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.05 -7.79 -7.83 MgCO3 + Magnesite 0.06 -7.78 -7.83 MgCO3 MgCl2_2H2O -18.10 -3.55 14.56 MgCl2:2H2O MgCl2_4H2O -10.53 -3.56 6.98 MgCl2:4H2O Mirabilite -2.96 -4.20 -1.24 Na2SO4:10H2O - Misenite -75.67 -86.47 -10.81 K8H6(SO4)7 + Misenite -75.69 -86.50 -10.81 K8H6(SO4)7 Nahcolite -3.65 -14.39 -10.74 NaHCO3 - Natron -6.35 -7.18 -0.82 Na2CO3:10H2O - Nesquehonite -2.63 -7.80 -5.17 MgCO3:3H2O + Natron -6.34 -7.17 -0.82 Na2CO3:10H2O + Nesquehonite -2.62 -7.79 -5.17 MgCO3:3H2O Pentahydrite -3.54 -4.83 -1.28 MgSO4:5H2O - Pirssonite -6.41 -15.64 -9.23 Na2Ca(CO3)2:2H2O + Pirssonite -6.39 -15.63 -9.23 Na2Ca(CO3)2:2H2O Polyhalite -9.73 -23.47 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.66 -14.85 -5.19 Ca(OH)2 + Portlandite -9.65 -14.84 -5.19 Ca(OH)2 Schoenite -8.12 -12.44 -4.33 K2Mg(SO4)2:6H2O Sylvite -4.07 -3.17 0.90 KCl Syngenite -6.71 -13.14 -6.43 K2Ca(SO4)2:H2O Thenardite -3.85 -4.15 -0.30 Na2SO4 - Trona -10.15 -21.53 -11.38 Na3H(CO3)2:2H2O + Trona -10.14 -21.52 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -384,11 +386,11 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.77 -5.02 -4.25 0.000e+00 0 0.000e+00 Bischofite -6.95 -2.36 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.551e-04 -Calcite 0.00 -8.50 -8.50 3.893e-06 2.723e-04 2.684e-04 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.474e-04 +Calcite 0.00 -8.41 -8.41 0.000e+00 2.586e-04 2.586e-04 Carnallite -9.13 -4.71 4.42 0.000e+00 0 0.000e+00 Epsomite -2.50 -4.35 -1.85 0.000e+00 0 0.000e+00 -Glauberite -2.83 -8.18 -5.35 0.000e+00 0 0.000e+00 +Glauberite -2.82 -8.17 -5.35 0.000e+00 0 0.000e+00 Gypsum -0.44 -5.04 -4.60 0.000e+00 0 0.000e+00 Halite -2.17 -0.59 1.58 0.000e+00 0 0.000e+00 Hexahydrite -2.77 -4.34 -1.57 0.000e+00 0 0.000e+00 @@ -400,8 +402,8 @@ Polyhalite -7.26 -21.00 -13.74 0.000e+00 0 0.000e+00 Elements Molality Moles Br 1.252e-03 4.401e-04 - C 5.884e-04 2.068e-04 - Ca 1.585e-02 5.569e-03 + C 6.589e-04 2.315e-04 + Ca 1.589e-02 5.583e-03 Cl 8.339e-01 2.930e-01 K 1.411e-02 4.960e-03 Mg 7.987e-02 2.807e-02 @@ -410,17 +412,18 @@ Polyhalite -7.26 -21.00 -13.74 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- - pH = 7.801 Charge balance + pH = 7.848 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 73477 - Density (g/cm³) = 1.03527 + Specific Conductance (µS/cm, 25°C) = 73783 + Density (g/cm³) = 1.03526 Volume (L) = 0.35767 + Viscosity (mPa s) = 0.99317 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.065e+00 Mass of water (kg) = 3.514e-01 - Total alkalinity (eq/kg) = 6.131e-04 - Total CO2 (mol/kg) = 5.884e-04 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 6.913e-04 + Total CO2 (mol/kg) = 6.589e-04 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 Iterations = 14 @@ -428,89 +431,89 @@ Polyhalite -7.26 -21.00 -13.74 0.000e+00 0 0.000e+00 Osmotic coefficient = 0.91503 Density of water = 0.99704 Total H = 3.901313e+01 - Total O = 1.956817e+01 + Total O = 1.956824e+01 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.323e-06 6.219e-07 -5.878 -6.206 -0.328 -2.00 - H+ 1.804e-08 1.582e-08 -7.744 -7.801 -0.057 0.00 + OH- 1.475e-06 6.933e-07 -5.831 -6.159 -0.328 -2.00 + H+ 1.618e-08 1.419e-08 -7.791 -7.848 -0.057 0.00 H2O 5.551e+01 9.722e-01 1.744 -0.012 0.000 18.07 Br 1.252e-03 Br- 1.252e-03 7.919e-04 -2.902 -3.101 -0.199 25.39 -C(4) 5.884e-04 - HCO3- 5.487e-04 3.012e-04 -3.261 -3.521 -0.260 27.45 - CO3-2 1.542e-05 8.715e-07 -4.812 -6.060 -1.248 0.62 - MgCO3 1.516e-05 1.516e-05 -4.819 -4.819 0.000 -17.09 +C(4) 6.589e-04 + HCO3- 6.116e-04 3.357e-04 -3.214 -3.474 -0.260 27.27 + CO3-2 1.917e-05 1.083e-06 -4.717 -5.965 -1.248 0.59 + MgCO3 1.884e-05 1.884e-05 -4.725 -4.725 0.000 -17.09 CO2 9.195e-06 1.076e-05 -5.036 -4.968 0.068 34.43 -Ca 1.585e-02 - Ca+2 1.585e-02 3.617e-03 -1.800 -2.442 -0.642 -16.43 +Ca 1.589e-02 + Ca+2 1.589e-02 3.626e-03 -1.799 -2.441 -0.642 -16.43 Cl 8.339e-01 - Cl- 8.339e-01 5.010e-01 -0.079 -0.300 -0.221 18.97 + Cl- 8.339e-01 5.009e-01 -0.079 -0.300 -0.221 18.97 K 1.411e-02 K+ 1.411e-02 8.943e-03 -1.850 -2.049 -0.198 9.88 Mg 7.987e-02 - Mg+2 7.986e-02 2.053e-02 -1.098 -1.688 -0.590 -20.14 - MgCO3 1.516e-05 1.516e-05 -4.819 -4.819 0.000 -17.09 - MgOH+ 1.983e-06 1.958e-06 -5.703 -5.708 -0.006 (0) + Mg+2 7.985e-02 2.053e-02 -1.098 -1.688 -0.590 -20.14 + MgCO3 1.884e-05 1.884e-05 -4.725 -4.725 0.000 -17.09 + MgOH+ 2.211e-06 2.182e-06 -5.655 -5.661 -0.006 (0) Na 7.238e-01 Na+ 7.238e-01 5.140e-01 -0.140 -0.289 -0.149 -0.27 S(6) 4.345e-02 - SO4-2 4.345e-02 2.642e-03 -1.362 -2.578 -1.216 19.41 - HSO4- 6.518e-09 3.983e-09 -8.186 -8.400 -0.214 41.13 + SO4-2 4.345e-02 2.642e-03 -1.362 -2.578 -1.216 19.70 + HSO4- 5.845e-09 3.572e-09 -8.233 -8.447 -0.214 41.13 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.77 -5.02 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -4.80 -6.68 -1.88 K2SO4 - Artinite -3.22 16.44 19.66 Mg2CO3(OH)2:3H2O + Artinite -3.03 16.63 19.66 Mg2CO3(OH)2:3H2O Bischofite -6.95 -2.36 4.59 MgCl2:6H2O Bloedite -5.12 -7.47 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.22 -14.10 -10.88 Mg(OH)2 - Burkeite -12.18 -12.95 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -3.13 -14.01 -10.88 Mg(OH)2 + Burkeite -12.08 -12.86 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -9.13 -4.71 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 0.83 -16.25 -17.08 CaMg(CO3)2 + Dolomite 1.03 -16.06 -17.09 CaMg(CO3)2 Epsomite -2.50 -4.35 -1.85 MgSO4:7H2O - Gaylussite -5.78 -15.20 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -5.59 -15.01 -9.42 CaNa2(CO3)2:5H2O Glaserite -7.79 -11.59 -3.80 NaK3(SO4)2 - Glauberite -2.83 -8.18 -5.35 Na2Ca(SO4)2 - Goergeyite -2.42 -31.79 -29.37 K2Ca5(SO4)6H2O + Glauberite -2.82 -8.17 -5.35 Na2Ca(SO4)2 + Goergeyite -2.41 -31.78 -29.37 K2Ca5(SO4)6H2O Gypsum -0.44 -5.04 -4.60 CaSO4:2H2O H2O(g) -1.52 -0.01 1.50 H2O Halite -2.17 -0.59 1.58 NaCl Hexahydrite -2.77 -4.34 -1.57 MgSO4:6H2O - Huntite -0.63 9.61 10.24 CaMg3(CO3)4 + Huntite -0.25 9.99 10.24 CaMg3(CO3)4 Kainite -6.46 -6.65 -0.19 KMgClSO4:3H2O - Kalicinite -5.97 -15.91 -9.94 KHCO3 + Kalicinite -5.92 -15.86 -9.94 KHCO3 Kieserite -4.01 -4.28 -0.27 MgSO4:H2O Labile_S -5.68 -11.36 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -3.43 -4.31 -0.89 MgSO4:4H2O Leonite -7.01 -10.99 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.09 -7.75 -7.83 MgCO3 + Magnesite 0.18 -7.65 -7.83 MgCO3 MgCl2_2H2O -16.87 -2.31 14.56 MgCl2:2H2O MgCl2_4H2O -9.32 -2.34 6.98 MgCl2:4H2O Mirabilite -2.04 -3.28 -1.24 Na2SO4:10H2O - Misenite -70.43 -81.24 -10.81 K8H6(SO4)7 - Nahcolite -3.41 -14.15 -10.74 NaHCO3 - Natron -5.94 -6.76 -0.82 Na2CO3:10H2O - Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O + Misenite -70.72 -81.52 -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 -3.04 -4.33 -1.28 MgSO4:5H2O - Pirssonite -5.93 -15.16 -9.23 Na2Ca(CO3)2:2H2O + Pirssonite -5.74 -14.97 -9.23 Na2Ca(CO3)2:2H2O Polyhalite -7.26 -21.00 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.66 -14.85 -5.19 Ca(OH)2 + Portlandite -9.57 -14.76 -5.19 Ca(OH)2 Schoenite -6.69 -11.01 -4.33 K2Mg(SO4)2:6H2O Sylvite -3.25 -2.35 0.90 KCl Syngenite -5.28 -11.71 -6.43 K2Ca(SO4)2:H2O Thenardite -2.86 -3.16 -0.30 Na2SO4 - Trona -9.43 -20.81 -11.38 Na3H(CO3)2:2H2O + Trona -9.29 -20.67 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -542,8 +545,8 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.65 -4.90 -4.25 0.000e+00 0 0.000e+00 Bischofite -6.67 -2.08 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.582e-05 -Calcite 0.00 -8.50 -8.50 2.723e-04 2.997e-04 2.738e-05 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.868e-05 +Calcite 0.00 -8.41 -8.41 2.586e-04 2.893e-04 3.077e-05 Carnallite -8.66 -4.24 4.42 0.000e+00 0 0.000e+00 Epsomite -2.40 -4.24 -1.85 0.000e+00 0 0.000e+00 Glauberite -2.49 -7.84 -5.35 0.000e+00 0 0.000e+00 @@ -558,8 +561,8 @@ Polyhalite -6.70 -20.44 -13.74 0.000e+00 0 0.000e+00 Elements Molality Moles Br 1.575e-03 4.401e-04 - C 5.498e-04 1.536e-04 - Ca 1.984e-02 5.541e-03 + C 6.160e-04 1.721e-04 + Ca 1.987e-02 5.552e-03 Cl 1.049e+00 2.930e-01 K 1.775e-02 4.960e-03 Mg 1.005e-01 2.807e-02 @@ -568,17 +571,18 @@ Polyhalite -6.70 -20.44 -13.74 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- - pH = 7.745 Charge balance + pH = 7.793 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 87888 - Density (g/cm³) = 1.04464 + Specific Conductance (µS/cm, 25°C) = 88277 + Density (g/cm³) = 1.04463 Volume (L) = 0.28547 + Viscosity (mPa s) = 1.02147 Activity of water = 0.965 Ionic strength (mol/kgw) = 1.340e+00 Mass of water (kg) = 2.794e-01 - Total alkalinity (eq/kg) = 5.752e-04 - Total CO2 (mol/kg) = 5.498e-04 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 6.494e-04 + Total CO2 (mol/kg) = 6.160e-04 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 Iterations = 7 @@ -586,58 +590,58 @@ Polyhalite -6.70 -20.44 -13.74 0.000e+00 0 0.000e+00 Osmotic coefficient = 0.92645 Density of water = 0.99704 Total H = 3.101313e+01 - Total O = 1.556804e+01 + Total O = 1.556809e+01 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.237e-06 5.433e-07 -5.908 -6.265 -0.357 -1.59 - H+ 1.911e-08 1.797e-08 -7.719 -7.745 -0.027 0.00 + OH- 1.379e-06 6.059e-07 -5.860 -6.218 -0.357 -1.59 + H+ 1.714e-08 1.612e-08 -7.766 -7.793 -0.027 0.00 H2O 5.551e+01 9.647e-01 1.744 -0.016 0.000 18.07 Br 1.575e-03 Br- 1.575e-03 9.887e-04 -2.803 -3.005 -0.202 25.48 -C(4) 5.498e-04 - HCO3- 5.102e-04 2.631e-04 -3.292 -3.580 -0.288 28.02 - MgCO3 1.551e-05 1.551e-05 -4.809 -4.809 0.000 -17.09 - CO3-2 1.526e-05 6.704e-07 -4.817 -6.174 -1.357 1.25 +C(4) 6.160e-04 + HCO3- 5.689e-04 2.934e-04 -3.245 -3.532 -0.288 27.73 + MgCO3 1.929e-05 1.929e-05 -4.715 -4.715 0.000 -17.09 + CO3-2 1.898e-05 8.338e-07 -4.722 -6.079 -1.357 1.24 CO2 8.831e-06 1.076e-05 -5.054 -4.968 0.086 34.43 -Ca 1.984e-02 - Ca+2 1.984e-02 4.701e-03 -1.703 -2.328 -0.625 -16.27 +Ca 1.987e-02 + Ca+2 1.987e-02 4.710e-03 -1.702 -2.327 -0.625 -16.27 Cl 1.049e+00 Cl- 1.049e+00 6.177e-01 0.021 -0.209 -0.230 19.08 K 1.775e-02 K+ 1.775e-02 1.111e-02 -1.751 -1.954 -0.203 10.02 Mg 1.005e-01 Mg+2 1.005e-01 2.730e-02 -0.998 -1.564 -0.566 -19.97 - MgCO3 1.551e-05 1.551e-05 -4.809 -4.809 0.000 -17.09 - MgOH+ 2.307e-06 2.275e-06 -5.637 -5.643 -0.006 (0) + MgCO3 1.929e-05 1.929e-05 -4.715 -4.715 0.000 -17.09 + MgOH+ 2.573e-06 2.537e-06 -5.590 -5.596 -0.006 (0) Na 9.105e-01 Na+ 9.105e-01 6.552e-01 -0.041 -0.184 -0.143 -0.14 S(6) 5.466e-02 - SO4-2 5.466e-02 2.684e-03 -1.262 -2.571 -1.309 20.03 - HSO4- 7.722e-09 4.594e-09 -8.112 -8.338 -0.226 41.22 + SO4-2 5.466e-02 2.683e-03 -1.262 -2.571 -1.309 20.17 + HSO4- 6.924e-09 4.119e-09 -8.160 -8.385 -0.226 41.22 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.65 -4.90 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -4.60 -6.48 -1.88 K2SO4 - Artinite -3.21 16.45 19.66 Mg2CO3(OH)2:3H2O + Artinite -3.02 16.64 19.66 Mg2CO3(OH)2:3H2O Bischofite -6.67 -2.08 4.59 MgCl2:6H2O Bloedite -4.79 -7.14 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.21 -14.09 -10.88 Mg(OH)2 - Burkeite -11.65 -12.42 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -3.12 -14.00 -10.88 Mg(OH)2 + Burkeite -11.55 -12.32 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -8.66 -4.24 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 0.84 -16.24 -17.08 CaMg(CO3)2 + Dolomite 1.04 -16.05 -17.09 CaMg(CO3)2 Epsomite -2.40 -4.24 -1.85 MgSO4:7H2O - Gaylussite -5.70 -15.12 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -5.51 -14.93 -9.42 CaNa2(CO3)2:5H2O Glaserite -7.39 -11.19 -3.80 NaK3(SO4)2 Glauberite -2.49 -7.84 -5.35 Na2Ca(SO4)2 Goergeyite -1.62 -30.99 -29.37 K2Ca5(SO4)6H2O @@ -645,30 +649,30 @@ S(6) 5.466e-02 H2O(g) -1.52 -0.02 1.50 H2O Halite -1.97 -0.39 1.58 NaCl Hexahydrite -2.66 -4.23 -1.57 MgSO4:6H2O - Huntite -0.60 9.64 10.24 CaMg3(CO3)4 + Huntite -0.22 10.02 10.24 CaMg3(CO3)4 Kainite -6.15 -6.35 -0.19 KMgClSO4:3H2O - Kalicinite -5.93 -15.87 -9.94 KHCO3 + Kalicinite -5.89 -15.83 -9.94 KHCO3 Kieserite -3.88 -4.15 -0.27 MgSO4:H2O - Labile_S -5.14 -10.81 -5.67 Na4Ca(SO4)3:2H2O + Labile_S -5.13 -10.81 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -3.31 -4.20 -0.89 MgSO4:4H2O Leonite -6.70 -10.68 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.10 -7.74 -7.83 MgCO3 + Magnesite 0.19 -7.64 -7.83 MgCO3 MgCl2_2H2O -16.57 -2.01 14.56 MgCl2:2H2O MgCl2_4H2O -9.02 -2.04 6.98 MgCl2:4H2O Mirabilite -1.85 -3.09 -1.24 Na2SO4:10H2O - Misenite -69.30 -80.10 -10.81 K8H6(SO4)7 - Nahcolite -3.36 -14.10 -10.74 NaHCO3 - Natron -5.87 -6.70 -0.82 Na2CO3:10H2O - Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O + Misenite -69.58 -80.39 -10.81 K8H6(SO4)7 + Nahcolite -3.31 -14.06 -10.74 NaHCO3 + Natron -5.78 -6.60 -0.82 Na2CO3:10H2O + Nesquehonite -2.52 -7.69 -5.17 MgCO3:3H2O Pentahydrite -2.93 -4.21 -1.28 MgSO4:5H2O - Pirssonite -5.84 -15.07 -9.23 Na2Ca(CO3)2:2H2O + Pirssonite -5.65 -14.88 -9.23 Na2Ca(CO3)2:2H2O Polyhalite -6.70 -20.44 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.67 -14.86 -5.19 Ca(OH)2 + Portlandite -9.57 -14.76 -5.19 Ca(OH)2 Schoenite -6.38 -10.71 -4.33 K2Mg(SO4)2:6H2O Sylvite -3.06 -2.16 0.90 KCl Syngenite -4.96 -11.39 -6.43 K2Ca(SO4)2:H2O Thenardite -2.64 -2.94 -0.30 Na2SO4 - Trona -9.29 -20.67 -11.38 Na3H(CO3)2:2H2O + Trona -9.15 -20.53 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -700,8 +704,8 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.48 -4.73 -4.25 0.000e+00 0 0.000e+00 Bischofite -6.28 -1.68 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.489e-05 -Calcite 0.00 -8.50 -8.50 2.997e-04 3.262e-04 2.648e-05 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.765e-05 +Calcite 0.00 -8.41 -8.41 2.893e-04 3.191e-04 2.979e-05 Carnallite -8.02 -3.60 4.42 0.000e+00 0 0.000e+00 Epsomite -2.25 -4.10 -1.85 0.000e+00 0 0.000e+00 Glauberite -2.03 -7.38 -5.35 0.000e+00 0 0.000e+00 @@ -709,15 +713,15 @@ Gypsum -0.17 -4.77 -4.60 0.000e+00 0 0.000e+00 Halite -1.71 -0.13 1.58 0.000e+00 0 0.000e+00 Hexahydrite -2.51 -4.08 -1.57 0.000e+00 0 0.000e+00 Kieserite -3.70 -3.97 -0.27 0.000e+00 0 0.000e+00 -Polyhalite -5.94 -19.68 -13.74 0.000e+00 0 0.000e+00 +Polyhalite -5.93 -19.68 -13.74 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Br 2.123e-03 4.401e-04 - C 4.931e-04 1.022e-04 - Ca 2.660e-02 5.515e-03 + C 5.530e-04 1.146e-04 + Ca 2.664e-02 5.522e-03 Cl 1.414e+00 2.930e-01 K 2.393e-02 4.960e-03 Mg 1.354e-01 2.807e-02 @@ -726,17 +730,18 @@ Polyhalite -5.94 -19.68 -13.74 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- - pH = 7.663 Charge balance + pH = 7.710 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 109691 - Density (g/cm³) = 1.06016 + Specific Conductance (µS/cm, 25°C) = 110217 + Density (g/cm³) = 1.06017 Volume (L) = 0.21331 + Viscosity (mPa s) = 1.07209 Activity of water = 0.952 Ionic strength (mol/kgw) = 1.805e+00 Mass of water (kg) = 2.073e-01 - Total alkalinity (eq/kg) = 5.197e-04 - Total CO2 (mol/kg) = 4.931e-04 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 5.877e-04 + Total CO2 (mol/kg) = 5.530e-04 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 Iterations = 9 @@ -744,89 +749,89 @@ Polyhalite -5.94 -19.68 -13.74 0.000e+00 0 0.000e+00 Osmotic coefficient = 0.94910 Density of water = 0.99704 Total H = 2.301313e+01 - Total O = 1.156791e+01 + Total O = 1.156794e+01 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.110e-06 4.428e-07 -5.955 -6.354 -0.399 -0.90 - H+ 2.030e-08 2.175e-08 -7.692 -7.663 0.030 0.00 + OH- 1.238e-06 4.940e-07 -5.907 -6.306 -0.399 -0.90 + H+ 1.820e-08 1.950e-08 -7.740 -7.710 0.030 0.00 H2O 5.551e+01 9.516e-01 1.744 -0.022 0.000 18.07 Br 2.123e-03 Br- 2.123e-03 1.333e-03 -2.673 -2.875 -0.202 25.61 -C(4) 4.931e-04 - HCO3- 4.540e-04 2.145e-04 -3.343 -3.669 -0.326 28.97 - MgCO3 1.611e-05 1.611e-05 -4.793 -4.793 0.000 -17.09 - CO3-2 1.473e-05 4.515e-07 -4.832 -6.345 -1.514 2.21 +C(4) 5.530e-04 + HCO3- 5.064e-04 2.392e-04 -3.295 -3.621 -0.326 28.42 + MgCO3 2.004e-05 2.004e-05 -4.698 -4.698 0.000 -17.09 + CO3-2 1.833e-05 5.618e-07 -4.737 -6.250 -1.514 2.21 CO2 8.248e-06 1.076e-05 -5.084 -4.968 0.115 34.43 -Ca 2.660e-02 - Ca+2 2.660e-02 6.981e-03 -1.575 -2.156 -0.581 -16.03 +Ca 2.664e-02 + Ca+2 2.664e-02 6.991e-03 -1.575 -2.155 -0.581 -16.03 Cl 1.414e+00 Cl- 1.414e+00 8.154e-01 0.150 -0.089 -0.239 19.23 K 2.393e-02 K+ 2.393e-02 1.486e-02 -1.621 -1.828 -0.207 10.24 Mg 1.354e-01 Mg+2 1.354e-01 4.210e-02 -0.868 -1.376 -0.507 -19.72 - MgCO3 1.611e-05 1.611e-05 -4.793 -4.793 0.000 -17.09 - MgOH+ 2.953e-06 2.859e-06 -5.530 -5.544 -0.014 (0) + MgCO3 2.004e-05 2.004e-05 -4.698 -4.698 0.000 -17.09 + MgOH+ 3.294e-06 3.189e-06 -5.482 -5.496 -0.014 (0) Na 1.227e+00 Na+ 1.227e+00 9.140e-01 0.089 -0.039 -0.128 0.06 S(6) 7.367e-02 - SO4-2 7.367e-02 2.673e-03 -1.133 -2.573 -1.440 20.94 - HSO4- 9.655e-09 5.538e-09 -8.015 -8.257 -0.241 41.36 + SO4-2 7.367e-02 2.673e-03 -1.133 -2.573 -1.440 20.87 + HSO4- 8.654e-09 4.964e-09 -8.063 -8.304 -0.241 41.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.48 -4.73 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -4.35 -6.23 -1.88 K2SO4 - Artinite -3.20 16.46 19.66 Mg2CO3(OH)2:3H2O + Artinite -3.01 16.65 19.66 Mg2CO3(OH)2:3H2O Bischofite -6.28 -1.68 4.59 MgCl2:6H2O Bloedite -4.34 -6.69 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.20 -14.08 -10.88 Mg(OH)2 - Burkeite -10.95 -11.73 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -3.11 -13.99 -10.88 Mg(OH)2 + Burkeite -10.86 -11.63 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -8.02 -3.60 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 0.86 -16.22 -17.08 CaMg(CO3)2 + Dolomite 1.05 -16.03 -17.09 CaMg(CO3)2 Epsomite -2.25 -4.10 -1.85 MgSO4:7H2O - Gaylussite -5.61 -15.03 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -5.42 -14.84 -9.42 CaNa2(CO3)2:5H2O Glaserite -6.87 -10.67 -3.80 NaK3(SO4)2 Glauberite -2.03 -7.38 -5.35 Na2Ca(SO4)2 - Goergeyite -0.53 -29.90 -29.37 K2Ca5(SO4)6H2O + Goergeyite -0.52 -29.89 -29.37 K2Ca5(SO4)6H2O Gypsum -0.17 -4.77 -4.60 CaSO4:2H2O H2O(g) -1.52 -0.02 1.50 H2O Halite -1.71 -0.13 1.58 NaCl Hexahydrite -2.51 -4.08 -1.57 MgSO4:6H2O - Huntite -0.55 9.69 10.24 CaMg3(CO3)4 + Huntite -0.17 10.07 10.24 CaMg3(CO3)4 Kainite -5.74 -5.93 -0.19 KMgClSO4:3H2O - Kalicinite -5.90 -15.84 -9.94 KHCO3 + Kalicinite -5.85 -15.79 -9.94 KHCO3 Kieserite -3.70 -3.97 -0.27 MgSO4:H2O Labile_S -4.40 -10.07 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -3.15 -4.04 -0.89 MgSO4:4H2O - Leonite -6.28 -10.26 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.11 -7.72 -7.83 MgCO3 + Leonite -6.29 -10.26 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.21 -7.63 -7.83 MgCO3 MgCl2_2H2O -16.15 -1.60 14.56 MgCl2:2H2O MgCl2_4H2O -8.62 -1.64 6.98 MgCl2:4H2O Mirabilite -1.63 -2.87 -1.24 Na2SO4:10H2O - Misenite -67.80 -78.61 -10.81 K8H6(SO4)7 - Nahcolite -3.30 -14.05 -10.74 NaHCO3 - Natron -5.81 -6.64 -0.82 Na2CO3:10H2O - Nesquehonite -2.62 -7.79 -5.17 MgCO3:3H2O + Misenite -68.09 -78.90 -10.81 K8H6(SO4)7 + Nahcolite -3.26 -14.00 -10.74 NaHCO3 + Natron -5.72 -6.54 -0.82 Na2CO3:10H2O + Nesquehonite -2.52 -7.69 -5.17 MgCO3:3H2O Pentahydrite -2.77 -4.06 -1.28 MgSO4:5H2O - Pirssonite -5.73 -14.97 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -5.94 -19.68 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.67 -14.86 -5.19 Ca(OH)2 + Pirssonite -5.54 -14.78 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -5.93 -19.68 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.58 -14.77 -5.19 Ca(OH)2 Schoenite -5.98 -10.31 -4.33 K2Mg(SO4)2:6H2O Sylvite -2.82 -1.92 0.90 KCl Syngenite -4.55 -10.98 -6.43 K2Ca(SO4)2:H2O Thenardite -2.35 -2.65 -0.30 Na2SO4 - Trona -9.13 -20.51 -11.38 Na3H(CO3)2:2H2O + Trona -8.99 -20.37 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -858,12 +863,12 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.28 -4.53 -4.25 0.000e+00 0 0.000e+00 Bischofite -5.64 -1.05 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.132e-05 -Calcite 0.00 -8.50 -8.50 3.262e-04 3.484e-04 2.220e-05 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.369e-05 +Calcite 0.00 -8.41 -8.41 3.191e-04 3.441e-04 2.495e-05 Carnallite -7.02 -2.60 4.42 0.000e+00 0 0.000e+00 Epsomite -2.04 -3.89 -1.85 0.000e+00 0 0.000e+00 Glauberite -1.42 -6.77 -5.35 0.000e+00 0 0.000e+00 -Gypsum 0.00 -4.60 -4.60 0.000e+00 8.380e-04 8.380e-04 +Gypsum 0.00 -4.60 -4.60 0.000e+00 8.414e-04 8.414e-04 Halite -1.30 0.28 1.58 0.000e+00 0 0.000e+00 Hexahydrite -2.29 -3.85 -1.57 0.000e+00 0 0.000e+00 Kieserite -3.41 -3.68 -0.27 0.000e+00 0 0.000e+00 @@ -874,8 +879,8 @@ Polyhalite -4.92 -18.67 -13.74 0.000e+00 0 0.000e+00 Elements Molality Moles Br 3.255e-03 4.401e-04 - C 4.341e-04 5.869e-05 - Ca 3.443e-02 4.655e-03 + C 4.882e-04 6.601e-05 + Ca 3.443e-02 4.656e-03 Cl 2.167e+00 2.930e-01 K 3.668e-02 4.960e-03 Mg 2.076e-01 2.807e-02 @@ -884,76 +889,77 @@ Polyhalite -4.92 -18.67 -13.74 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- - pH = 7.547 Charge balance + pH = 7.595 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 146607 - Density (g/cm³) = 1.09019 - Volume (L) = 0.14120 + Specific Conductance (µS/cm, 25°C) = 147344 + Density (g/cm³) = 1.09024 + Volume (L) = 0.14119 + Viscosity (mPa s) = 1.18521 Activity of water = 0.923 Ionic strength (mol/kgw) = 2.742e+00 Mass of water (kg) = 1.352e-01 - Total alkalinity (eq/kg) = 4.684e-04 - Total CO2 (mol/kg) = 4.341e-04 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 5.320e-04 + Total CO2 (mol/kg) = 4.882e-04 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 - Iterations = 11 + Iterations = 12 Gamma iterations = 4 Osmotic coefficient = 1.00553 Density of water = 0.99704 - Total H = 1.500978e+01 - Total O = 7.562772e+00 + Total H = 1.500977e+01 + Total O = 7.562770e+00 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 9.606e-07 3.290e-07 -6.017 -6.483 -0.465 0.41 - H+ 1.960e-08 2.839e-08 -7.708 -7.547 0.161 0.00 + OH- 1.072e-06 3.672e-07 -5.970 -6.435 -0.465 0.41 + H+ 1.756e-08 2.543e-08 -7.756 -7.595 0.161 0.00 H2O 5.551e+01 9.228e-01 1.744 -0.035 0.000 18.07 Br 3.255e-03 Br- 3.255e-03 2.105e-03 -2.487 -2.677 -0.189 25.81 -C(4) 4.341e-04 - HCO3- 3.915e-04 1.593e-04 -3.407 -3.798 -0.390 30.81 - MgCO3 2.054e-05 2.054e-05 -4.687 -4.687 0.000 -17.09 - CO3-2 1.483e-05 2.570e-07 -4.829 -6.590 -1.761 3.92 +C(4) 4.882e-04 + HCO3- 4.370e-04 1.778e-04 -3.360 -3.750 -0.390 29.65 + MgCO3 2.558e-05 2.558e-05 -4.592 -4.592 0.000 -17.09 + CO3-2 1.848e-05 3.201e-07 -4.733 -6.495 -1.761 3.92 CO2 7.188e-06 1.076e-05 -5.143 -4.968 0.175 34.43 Ca 3.443e-02 - Ca+2 3.443e-02 1.226e-02 -1.463 -1.911 -0.448 -15.60 + Ca+2 3.443e-02 1.227e-02 -1.463 -1.911 -0.448 -15.60 Cl 2.167e+00 Cl- 2.167e+00 1.234e+00 0.336 0.091 -0.245 19.49 K 3.668e-02 K+ 3.668e-02 2.314e-02 -1.436 -1.636 -0.200 10.68 Mg 2.076e-01 Mg+2 2.076e-01 9.429e-02 -0.683 -1.026 -0.343 -19.25 - MgCO3 2.054e-05 2.054e-05 -4.687 -4.687 0.000 -17.09 - MgOH+ 5.220e-06 4.758e-06 -5.282 -5.323 -0.040 (0) + MgCO3 2.558e-05 2.558e-05 -4.592 -4.592 0.000 -17.09 + MgOH+ 5.826e-06 5.310e-06 -5.235 -5.275 -0.040 (0) Na 1.881e+00 Na+ 1.881e+00 1.553e+00 0.274 0.191 -0.083 0.40 S(6) 1.067e-01 - SO4-2 1.067e-01 2.403e-03 -0.972 -2.619 -1.648 22.47 - HSO4- 1.199e-08 6.498e-09 -7.921 -8.187 -0.266 41.57 + SO4-2 1.067e-01 2.402e-03 -0.972 -2.619 -1.648 22.05 + HSO4- 1.074e-08 5.820e-09 -7.969 -8.235 -0.266 41.57 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.28 -4.53 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -4.01 -5.89 -1.88 K2SO4 - Artinite -3.04 16.62 19.66 Mg2CO3(OH)2:3H2O + Artinite -2.85 16.81 19.66 Mg2CO3(OH)2:3H2O Bischofite -5.64 -1.05 4.59 MgCl2:6H2O Bloedite -3.67 -6.02 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.11 -13.99 -10.88 Mg(OH)2 - Burkeite -9.91 -10.68 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -3.02 -13.90 -10.88 Mg(OH)2 + Burkeite -9.81 -10.59 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -7.02 -2.60 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 0.97 -16.12 -17.08 CaMg(CO3)2 + Dolomite 1.16 -15.93 -17.09 CaMg(CO3)2 Epsomite -2.04 -3.89 -1.85 MgSO4:7H2O - Gaylussite -5.46 -14.88 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -5.27 -14.69 -9.42 CaNa2(CO3)2:5H2O Glaserite -6.15 -9.95 -3.80 NaK3(SO4)2 Glauberite -1.42 -6.77 -5.35 Na2Ca(SO4)2 Goergeyite 0.79 -28.58 -29.37 K2Ca5(SO4)6H2O @@ -961,30 +967,30 @@ S(6) 1.067e-01 H2O(g) -1.54 -0.03 1.50 H2O Halite -1.30 0.28 1.58 NaCl Hexahydrite -2.29 -3.85 -1.57 MgSO4:6H2O - Huntite -0.23 10.01 10.24 CaMg3(CO3)4 + Huntite 0.15 10.39 10.24 CaMg3(CO3)4 Kainite -5.10 -5.29 -0.19 KMgClSO4:3H2O - Kalicinite -5.83 -15.77 -9.94 KHCO3 + Kalicinite -5.78 -15.72 -9.94 KHCO3 Kieserite -3.41 -3.68 -0.27 MgSO4:H2O Labile_S -3.40 -9.07 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -2.90 -3.78 -0.89 MgSO4:4H2O Leonite -5.70 -9.68 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.22 -7.62 -7.83 MgCO3 + Magnesite 0.31 -7.52 -7.83 MgCO3 MgCl2_2H2O -15.47 -0.91 14.56 MgCl2:2H2O MgCl2_4H2O -7.96 -0.98 6.98 MgCl2:4H2O Mirabilite -1.35 -2.59 -1.24 Na2SO4:10H2O - Misenite -65.90 -76.70 -10.81 K8H6(SO4)7 - Nahcolite -3.20 -13.95 -10.74 NaHCO3 - Natron -5.73 -6.56 -0.82 Na2CO3:10H2O - Nesquehonite -2.55 -7.72 -5.17 MgCO3:3H2O + Misenite -66.18 -76.99 -10.81 K8H6(SO4)7 + Nahcolite -3.16 -13.90 -10.74 NaHCO3 + Natron -5.64 -6.46 -0.82 Na2CO3:10H2O + Nesquehonite -2.46 -7.62 -5.17 MgCO3:3H2O Pentahydrite -2.53 -3.82 -1.28 MgSO4:5H2O - Pirssonite -5.54 -14.78 -9.23 Na2Ca(CO3)2:2H2O + Pirssonite -5.35 -14.59 -9.23 Na2Ca(CO3)2:2H2O Polyhalite -4.92 -18.67 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.69 -14.88 -5.19 Ca(OH)2 - Schoenite -5.42 -9.74 -4.33 K2Mg(SO4)2:6H2O + Portlandite -9.59 -14.78 -5.19 Ca(OH)2 + Schoenite -5.42 -9.75 -4.33 K2Mg(SO4)2:6H2O Sylvite -2.45 -1.54 0.90 KCl Syngenite -4.03 -10.46 -6.43 K2Ca(SO4)2:H2O Thenardite -1.94 -2.24 -0.30 Na2SO4 - Trona -8.84 -20.22 -11.38 Na3H(CO3)2:2H2O + Trona -8.70 -20.08 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1016,12 +1022,12 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.27 -4.52 -4.25 0.000e+00 0 0.000e+00 Bischofite -5.41 -0.82 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.819e-06 -Calcite 0.00 -8.50 -8.50 3.484e-04 3.518e-04 3.409e-06 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.242e-06 +Calcite 0.00 -8.41 -8.41 3.441e-04 3.479e-04 3.788e-06 Carnallite -6.65 -2.23 4.42 0.000e+00 0 0.000e+00 Epsomite -1.97 -3.82 -1.85 0.000e+00 0 0.000e+00 Glauberite -1.27 -6.62 -5.35 0.000e+00 0 0.000e+00 -Gypsum 0.00 -4.60 -4.60 8.380e-04 1.653e-03 8.149e-04 +Gypsum 0.00 -4.60 -4.60 8.414e-04 1.656e-03 8.147e-04 Halite -1.15 0.43 1.58 0.000e+00 0 0.000e+00 Hexahydrite -2.21 -3.78 -1.57 0.000e+00 0 0.000e+00 Kieserite -3.31 -3.58 -0.27 0.000e+00 0 0.000e+00 @@ -1032,86 +1038,87 @@ Polyhalite -4.70 -18.44 -13.74 0.000e+00 0 0.000e+00 Elements Molality Moles Br 3.757e-03 4.401e-04 - C 4.392e-04 5.146e-05 - Ca 3.275e-02 3.836e-03 + C 4.949e-04 5.798e-05 + Ca 3.275e-02 3.837e-03 Cl 2.501e+00 2.930e-01 K 4.233e-02 4.960e-03 Mg 2.396e-01 2.807e-02 Na 2.171e+00 2.544e-01 - S 1.162e-01 1.362e-02 + S 1.162e-01 1.361e-02 ----------------------------Description of solution---------------------------- - pH = 7.526 Charge balance + pH = 7.573 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 160317 - Density (g/cm³) = 1.10238 - Volume (L) = 0.12317 + Specific Conductance (µS/cm, 25°C) = 161102 + Density (g/cm³) = 1.10245 + Volume (L) = 0.12316 + Viscosity (mPa s) = 1.23782 Activity of water = 0.909 Ionic strength (mol/kgw) = 3.136e+00 Mass of water (kg) = 1.172e-01 - Total alkalinity (eq/kg) = 4.824e-04 - Total CO2 (mol/kg) = 4.392e-04 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 5.492e-04 + Total CO2 (mol/kg) = 4.949e-04 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.37 Iterations = 8 Gamma iterations = 3 Osmotic coefficient = 1.03331 Density of water = 0.99704 - Total H = 1.300652e+01 - Total O = 6.557864e+00 + Total H = 1.300651e+01 + Total O = 6.557862e+00 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 9.486e-07 3.087e-07 -6.023 -6.510 -0.488 0.95 - H+ 1.785e-08 2.982e-08 -7.748 -7.526 0.223 0.00 + OH- 1.059e-06 3.445e-07 -5.975 -6.463 -0.488 0.95 + H+ 1.599e-08 2.671e-08 -7.796 -7.573 0.223 0.00 H2O 5.551e+01 9.093e-01 1.744 -0.041 0.000 18.07 Br 3.757e-03 Br- 3.757e-03 2.478e-03 -2.425 -2.606 -0.181 25.87 -C(4) 4.392e-04 - HCO3- 3.905e-04 1.495e-04 -3.408 -3.825 -0.417 31.57 - MgCO3 2.576e-05 2.576e-05 -4.589 -4.589 0.000 -17.09 - CO3-2 1.617e-05 2.296e-07 -4.791 -6.639 -1.848 4.58 +C(4) 4.949e-04 + HCO3- 4.359e-04 1.669e-04 -3.361 -3.778 -0.417 30.12 + MgCO3 3.208e-05 3.208e-05 -4.494 -4.494 0.000 -17.09 + CO3-2 2.014e-05 2.860e-07 -4.696 -6.544 -1.848 4.58 CO2 6.781e-06 1.076e-05 -5.169 -4.968 0.201 34.43 Ca 3.275e-02 - Ca+2 3.275e-02 1.373e-02 -1.485 -1.862 -0.378 -15.43 + Ca+2 3.275e-02 1.373e-02 -1.485 -1.862 -0.377 -15.43 Cl 2.501e+00 Cl- 2.501e+00 1.427e+00 0.398 0.154 -0.244 19.58 K 4.233e-02 K+ 4.233e-02 2.714e-02 -1.373 -1.566 -0.193 10.86 Mg 2.396e-01 - Mg+2 2.396e-01 1.324e-01 -0.621 -0.878 -0.258 -19.06 - MgCO3 2.576e-05 2.576e-05 -4.589 -4.589 0.000 -17.09 - MgOH+ 7.060e-06 6.268e-06 -5.151 -5.203 -0.052 (0) + Mg+2 2.395e-01 1.324e-01 -0.621 -0.878 -0.258 -19.06 + MgCO3 3.208e-05 3.208e-05 -4.494 -4.494 0.000 -17.09 + MgOH+ 7.879e-06 6.995e-06 -5.104 -5.155 -0.052 (0) Na 2.171e+00 Na+ 2.171e+00 1.894e+00 0.337 0.277 -0.059 0.52 S(6) 1.162e-01 - SO4-2 1.162e-01 2.210e-03 -0.935 -2.656 -1.721 23.03 - HSO4- 1.183e-08 6.278e-09 -7.927 -8.202 -0.275 41.65 + SO4-2 1.162e-01 2.210e-03 -0.935 -2.656 -1.721 22.49 + HSO4- 1.060e-08 5.624e-09 -7.975 -8.250 -0.275 41.65 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.27 -4.52 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -3.91 -5.79 -1.88 K2SO4 - Artinite -2.87 16.79 19.66 Mg2CO3(OH)2:3H2O + Artinite -2.68 16.98 19.66 Mg2CO3(OH)2:3H2O Bischofite -5.41 -0.82 4.59 MgCl2:6H2O Bloedite -3.45 -5.80 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.02 -13.90 -10.88 Mg(OH)2 - Burkeite -9.51 -10.29 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -2.92 -13.80 -10.88 Mg(OH)2 + Burkeite -9.42 -10.19 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -6.65 -2.23 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 1.06 -16.02 -17.08 CaMg(CO3)2 + Dolomite 1.26 -15.83 -17.09 CaMg(CO3)2 Epsomite -1.97 -3.82 -1.85 MgSO4:7H2O - Gaylussite -5.37 -14.79 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -5.18 -14.60 -9.42 CaNa2(CO3)2:5H2O Glaserite -5.93 -9.73 -3.80 NaK3(SO4)2 Glauberite -1.27 -6.62 -5.35 Na2Ca(SO4)2 Goergeyite 0.95 -28.42 -29.37 K2Ca5(SO4)6H2O @@ -1119,30 +1126,30 @@ S(6) 1.162e-01 H2O(g) -1.54 -0.04 1.50 H2O Halite -1.15 0.43 1.58 NaCl Hexahydrite -2.21 -3.78 -1.57 MgSO4:6H2O - Huntite 0.06 10.30 10.24 CaMg3(CO3)4 + Huntite 0.44 10.69 10.24 CaMg3(CO3)4 Kainite -4.88 -5.07 -0.19 KMgClSO4:3H2O - Kalicinite -5.79 -15.73 -9.94 KHCO3 + Kalicinite -5.74 -15.68 -9.94 KHCO3 Kieserite -3.31 -3.58 -0.27 MgSO4:H2O Labile_S -3.13 -8.80 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -2.81 -3.70 -0.89 MgSO4:4H2O Leonite -5.51 -9.49 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.32 -7.52 -7.83 MgCO3 + Magnesite 0.41 -7.42 -7.83 MgCO3 MgCl2_2H2O -15.21 -0.65 14.56 MgCl2:2H2O MgCl2_4H2O -7.71 -0.73 6.98 MgCl2:4H2O Mirabilite -1.27 -2.51 -1.24 Na2SO4:10H2O - Misenite -65.47 -76.27 -10.81 K8H6(SO4)7 - Nahcolite -3.15 -13.89 -10.74 NaHCO3 - Natron -5.67 -6.50 -0.82 Na2CO3:10H2O - Nesquehonite -2.47 -7.64 -5.17 MgCO3:3H2O + Misenite -65.75 -76.56 -10.81 K8H6(SO4)7 + Nahcolite -3.10 -13.84 -10.74 NaHCO3 + Natron -5.58 -6.40 -0.82 Na2CO3:10H2O + Nesquehonite -2.38 -7.55 -5.17 MgCO3:3H2O Pentahydrite -2.46 -3.74 -1.28 MgSO4:5H2O - Pirssonite -5.43 -14.67 -9.23 Na2Ca(CO3)2:2H2O + Pirssonite -5.24 -14.48 -9.23 Na2Ca(CO3)2:2H2O Polyhalite -4.70 -18.44 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.69 -14.88 -5.19 Ca(OH)2 + Portlandite -9.60 -14.79 -5.19 Ca(OH)2 Schoenite -5.24 -9.57 -4.33 K2Mg(SO4)2:6H2O Sylvite -2.31 -1.41 0.90 KCl Syngenite -3.92 -10.35 -6.43 K2Ca(SO4)2:H2O Thenardite -1.80 -2.10 -0.30 Na2SO4 - Trona -8.67 -20.05 -11.38 Na3H(CO3)2:2H2O + Trona -8.53 -19.91 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1174,12 +1181,12 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.25 -4.50 -4.25 0.000e+00 0 0.000e+00 Bischofite -5.12 -0.52 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.889e-06 -Calcite 0.00 -8.50 -8.50 3.518e-04 3.550e-04 3.195e-06 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.321e-06 +Calcite 0.00 -8.41 -8.41 3.479e-04 3.514e-04 3.525e-06 Carnallite -6.20 -1.78 4.42 0.000e+00 0 0.000e+00 Epsomite -1.89 -3.74 -1.85 0.000e+00 0 0.000e+00 Glauberite -1.08 -6.43 -5.35 0.000e+00 0 0.000e+00 -Gypsum 0.00 -4.60 -4.60 1.653e-03 2.515e-03 8.620e-04 +Gypsum 0.00 -4.60 -4.60 1.656e-03 2.518e-03 8.618e-04 Halite -0.97 0.62 1.58 0.000e+00 0 0.000e+00 Hexahydrite -2.12 -3.69 -1.57 0.000e+00 0 0.000e+00 Kieserite -3.17 -3.43 -0.27 0.000e+00 0 0.000e+00 @@ -1189,52 +1196,53 @@ Polyhalite -4.40 -18.15 -13.74 0.000e+00 0 0.000e+00 Elements Molality Moles - Br 4.440e-03 4.401e-04 - C 4.478e-04 4.438e-05 - Ca 2.998e-02 2.971e-03 + Br 4.441e-03 4.401e-04 + C 5.058e-04 5.014e-05 + Ca 2.998e-02 2.972e-03 Cl 2.957e+00 2.930e-01 K 5.004e-02 4.960e-03 Mg 2.832e-01 2.807e-02 Na 2.566e+00 2.544e-01 - S 1.287e-01 1.276e-02 + S 1.287e-01 1.275e-02 ----------------------------Description of solution---------------------------- - pH = 7.498 Charge balance + pH = 7.546 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 177034 - Density (g/cm³) = 1.11851 - Volume (L) = 0.10515 + Specific Conductance (µS/cm, 25°C) = 177871 + Density (g/cm³) = 1.11861 + Volume (L) = 0.10514 + Viscosity (mPa s) = 1.31475 Activity of water = 0.890 Ionic strength (mol/kgw) = 3.673e+00 Mass of water (kg) = 9.912e-02 - Total alkalinity (eq/kg) = 5.057e-04 - Total CO2 (mol/kg) = 4.478e-04 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 5.781e-04 + Total CO2 (mol/kg) = 5.058e-04 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.37 Iterations = 8 Gamma iterations = 3 Osmotic coefficient = 1.07288 Density of water = 0.99704 - Total H = 1.100307e+01 - Total O = 5.552675e+00 + Total H = 1.100306e+01 + Total O = 5.552672e+00 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 9.297e-07 2.836e-07 -6.032 -6.547 -0.516 1.67 - H+ 1.558e-08 3.177e-08 -7.808 -7.498 0.310 0.00 + OH- 1.038e-06 3.165e-07 -5.984 -6.500 -0.516 1.67 + H+ 1.396e-08 2.847e-08 -7.855 -7.546 0.310 0.00 H2O 5.551e+01 8.902e-01 1.744 -0.051 0.000 18.07 -Br 4.440e-03 - Br- 4.440e-03 3.024e-03 -2.353 -2.519 -0.167 25.96 -C(4) 4.478e-04 - HCO3- 3.888e-04 1.373e-04 -3.410 -3.862 -0.452 32.59 - MgCO3 3.493e-05 3.493e-05 -4.457 -4.457 0.000 -17.09 - CO3-2 1.781e-05 1.979e-07 -4.749 -6.704 -1.954 5.43 +Br 4.441e-03 + Br- 4.441e-03 3.024e-03 -2.353 -2.519 -0.167 25.96 +C(4) 5.058e-04 + HCO3- 4.339e-04 1.533e-04 -3.363 -3.815 -0.452 30.72 + MgCO3 4.351e-05 4.351e-05 -4.361 -4.361 0.000 -17.09 + CO3-2 2.218e-05 2.465e-07 -4.654 -6.608 -1.954 5.41 CO2 6.266e-06 1.076e-05 -5.203 -4.968 0.235 34.43 Ca 2.998e-02 Ca+2 2.998e-02 1.593e-02 -1.523 -1.798 -0.275 -15.20 @@ -1244,32 +1252,32 @@ K 5.004e-02 K+ 5.004e-02 3.298e-02 -1.301 -1.482 -0.181 11.10 Mg 2.832e-01 Mg+2 2.832e-01 2.083e-01 -0.548 -0.681 -0.133 -18.81 - MgCO3 3.493e-05 3.493e-05 -4.457 -4.457 0.000 -17.09 - MgOH+ 1.061e-05 9.058e-06 -4.974 -5.043 -0.069 (0) + MgCO3 4.351e-05 4.351e-05 -4.361 -4.361 0.000 -17.09 + MgOH+ 1.184e-05 1.011e-05 -4.927 -4.995 -0.069 (0) Na 2.566e+00 Na+ 2.566e+00 2.428e+00 0.409 0.385 -0.024 0.68 S(6) 1.287e-01 - SO4-2 1.287e-01 1.988e-03 -0.890 -2.702 -1.811 23.74 - HSO4- 1.165e-08 6.018e-09 -7.934 -8.221 -0.287 41.74 + SO4-2 1.287e-01 1.987e-03 -0.891 -2.702 -1.811 23.04 + HSO4- 1.044e-08 5.390e-09 -7.981 -8.268 -0.287 41.74 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.25 -4.50 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -3.79 -5.67 -1.88 K2SO4 - Artinite -2.64 17.02 19.66 Mg2CO3(OH)2:3H2O + Artinite -2.45 17.21 19.66 Mg2CO3(OH)2:3H2O Bischofite -5.12 -0.52 4.59 MgCl2:6H2O Bloedite -3.17 -5.52 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.90 -13.78 -10.88 Mg(OH)2 - Burkeite -9.02 -9.80 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -2.80 -13.68 -10.88 Mg(OH)2 + Burkeite -8.93 -9.70 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -6.20 -1.78 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 1.20 -15.89 -17.08 CaMg(CO3)2 + Dolomite 1.39 -15.70 -17.09 CaMg(CO3)2 Epsomite -1.89 -3.74 -1.85 MgSO4:7H2O - Gaylussite -5.27 -14.69 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -5.08 -14.50 -9.42 CaNa2(CO3)2:5H2O Glaserite -5.66 -9.46 -3.80 NaK3(SO4)2 Glauberite -1.08 -6.43 -5.35 Na2Ca(SO4)2 Goergeyite 1.16 -28.21 -29.37 K2Ca5(SO4)6H2O @@ -1277,30 +1285,30 @@ S(6) 1.287e-01 H2O(g) -1.55 -0.05 1.50 H2O Halite -0.97 0.62 1.58 NaCl Hexahydrite -2.12 -3.69 -1.57 MgSO4:6H2O - Huntite 0.46 10.70 10.24 CaMg3(CO3)4 + Huntite 0.84 11.08 10.24 CaMg3(CO3)4 Kainite -4.59 -4.79 -0.19 KMgClSO4:3H2O - Kalicinite -5.74 -15.68 -9.94 KHCO3 + Kalicinite -5.70 -15.64 -9.94 KHCO3 Kieserite -3.17 -3.43 -0.27 MgSO4:H2O Labile_S -2.79 -8.46 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -2.70 -3.59 -0.89 MgSO4:4H2O Leonite -5.27 -9.25 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.45 -7.38 -7.83 MgCO3 + Magnesite 0.54 -7.29 -7.83 MgCO3 MgCl2_2H2O -14.88 -0.32 14.56 MgCl2:2H2O MgCl2_4H2O -7.40 -0.42 6.98 MgCl2:4H2O Mirabilite -1.20 -2.44 -1.24 Na2SO4:10H2O - Misenite -64.95 -75.75 -10.81 K8H6(SO4)7 - Nahcolite -3.07 -13.82 -10.74 NaHCO3 - Natron -5.61 -6.44 -0.82 Na2CO3:10H2O - Nesquehonite -2.37 -7.54 -5.17 MgCO3:3H2O + Misenite -65.23 -76.04 -10.81 K8H6(SO4)7 + Nahcolite -3.03 -13.77 -10.74 NaHCO3 + Natron -5.52 -6.34 -0.82 Na2CO3:10H2O + Nesquehonite -2.27 -7.44 -5.17 MgCO3:3H2O Pentahydrite -2.35 -3.64 -1.28 MgSO4:5H2O - Pirssonite -5.30 -14.54 -9.23 Na2Ca(CO3)2:2H2O + Pirssonite -5.11 -14.34 -9.23 Na2Ca(CO3)2:2H2O Polyhalite -4.40 -18.15 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.70 -14.89 -5.19 Ca(OH)2 + Portlandite -9.61 -14.80 -5.19 Ca(OH)2 Schoenite -5.02 -9.35 -4.33 K2Mg(SO4)2:6H2O Sylvite -2.15 -1.25 0.90 KCl Syngenite -3.79 -10.22 -6.43 K2Ca(SO4)2:H2O Thenardite -1.63 -1.93 -0.30 Na2SO4 - Trona -8.47 -19.85 -11.38 Na3H(CO3)2:2H2O + Trona -8.32 -19.71 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1332,12 +1340,12 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.22 -4.47 -4.25 0.000e+00 0 0.000e+00 Bischofite -4.74 -0.14 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.009e-06 -Calcite 0.00 -8.50 -8.50 3.550e-04 3.576e-04 2.597e-06 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.454e-06 +Calcite 0.00 -8.41 -8.41 3.514e-04 3.542e-04 2.799e-06 Carnallite -5.62 -1.19 4.42 0.000e+00 0 0.000e+00 Epsomite -1.77 -3.62 -1.85 0.000e+00 0 0.000e+00 Glauberite -0.83 -6.18 -5.35 0.000e+00 0 0.000e+00 -Gypsum 0.00 -4.60 -4.60 2.515e-03 3.410e-03 8.953e-04 +Gypsum 0.00 -4.60 -4.60 2.518e-03 3.413e-03 8.953e-04 Halite -0.73 0.85 1.58 0.000e+00 0 0.000e+00 Hexahydrite -1.99 -3.55 -1.57 0.000e+00 0 0.000e+00 Kieserite -2.96 -3.23 -0.27 0.000e+00 0 0.000e+00 @@ -1348,8 +1356,8 @@ Polyhalite -4.00 -17.74 -13.74 0.000e+00 0 0.000e+00 Elements Molality Moles Br 5.429e-03 4.401e-04 - C 4.660e-04 3.777e-05 - Ca 2.558e-02 2.073e-03 + C 5.290e-04 4.288e-05 + Ca 2.558e-02 2.074e-03 Cl 3.615e+00 2.930e-01 K 6.118e-02 4.960e-03 Mg 3.463e-01 2.807e-02 @@ -1358,41 +1366,42 @@ Polyhalite -4.00 -17.74 -13.74 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- - pH = 7.460 Charge balance + pH = 7.508 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 197772 - Density (g/cm³) = 1.14090 - Volume (L) = 0.08716 + Specific Conductance (µS/cm, 25°C) = 198669 + Density (g/cm³) = 1.14104 + Volume (L) = 0.08715 + Viscosity (mPa s) = 1.43745 Activity of water = 0.861 Ionic strength (mol/kgw) = 4.446e+00 Mass of water (kg) = 8.107e-02 - Total alkalinity (eq/kg) = 5.543e-04 - Total CO2 (mol/kg) = 4.660e-04 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 6.378e-04 + Total CO2 (mol/kg) = 5.290e-04 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.37 Iterations = 9 Gamma iterations = 4 Osmotic coefficient = 1.13296 Density of water = 0.99704 - Total H = 8.999493e+00 - Total O = 4.547287e+00 + Total H = 8.999481e+00 + Total O = 4.547283e+00 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 9.003e-07 2.516e-07 -6.046 -6.599 -0.554 2.70 - H+ 1.261e-08 3.463e-08 -7.899 -7.460 0.439 0.00 + OH- 1.005e-06 2.808e-07 -5.998 -6.552 -0.554 2.70 + H+ 1.130e-08 3.103e-08 -7.947 -7.508 0.439 0.00 H2O 5.551e+01 8.609e-01 1.744 -0.065 0.000 18.07 Br 5.429e-03 Br- 5.429e-03 3.898e-03 -2.265 -2.409 -0.144 26.06 -C(4) 4.660e-04 - HCO3- 3.864e-04 1.218e-04 -3.413 -3.914 -0.501 34.06 - MgCO3 5.416e-05 5.416e-05 -4.266 -4.266 0.000 -17.09 - CO3-2 1.983e-05 1.611e-07 -4.703 -6.793 -2.090 6.59 +C(4) 5.290e-04 + HCO3- 4.312e-04 1.360e-04 -3.365 -3.866 -0.501 31.55 + MgCO3 6.746e-05 6.746e-05 -4.171 -4.171 0.000 -17.09 + CO3-2 2.470e-05 2.007e-07 -4.607 -6.698 -2.090 6.55 CO2 5.592e-06 1.076e-05 -5.252 -4.968 0.284 34.43 Ca 2.558e-02 Ca+2 2.558e-02 1.957e-02 -1.592 -1.708 -0.116 -14.89 @@ -1402,32 +1411,32 @@ K 6.118e-02 K+ 6.118e-02 4.233e-02 -1.213 -1.373 -0.160 11.44 Mg 3.463e-01 Mg+2 3.462e-01 3.968e-01 -0.461 -0.401 0.059 -18.46 - MgCO3 5.416e-05 5.416e-05 -4.266 -4.266 0.000 -17.09 - MgOH+ 1.903e-05 1.531e-05 -4.721 -4.815 -0.094 (0) + MgCO3 6.746e-05 6.746e-05 -4.171 -4.171 0.000 -17.09 + MgOH+ 2.123e-05 1.709e-05 -4.673 -4.767 -0.094 (0) Na 3.138e+00 Na+ 3.138e+00 3.377e+00 0.497 0.529 0.032 0.88 S(6) 1.463e-01 - SO4-2 1.463e-01 1.730e-03 -0.835 -2.762 -1.927 24.68 - HSO4- 1.148e-08 5.708e-09 -7.940 -8.243 -0.303 41.85 + SO4-2 1.463e-01 1.730e-03 -0.835 -2.762 -1.927 23.76 + HSO4- 1.028e-08 5.113e-09 -7.988 -8.291 -0.303 41.85 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.22 -4.47 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -3.63 -5.51 -1.88 K2SO4 - Artinite -2.32 17.34 19.66 Mg2CO3(OH)2:3H2O + Artinite -2.13 17.53 19.66 Mg2CO3(OH)2:3H2O Bischofite -4.74 -0.14 4.59 MgCl2:6H2O Bloedite -2.78 -5.13 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.72 -13.60 -10.88 Mg(OH)2 - Burkeite -8.37 -9.15 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -2.62 -13.50 -10.88 Mg(OH)2 + Burkeite -8.28 -9.05 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -5.62 -1.19 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 1.39 -15.70 -17.08 CaMg(CO3)2 + Dolomite 1.58 -15.50 -17.09 CaMg(CO3)2 Epsomite -1.77 -3.62 -1.85 MgSO4:7H2O - Gaylussite -5.14 -14.56 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -4.95 -14.37 -9.42 CaNa2(CO3)2:5H2O Glaserite -5.31 -9.12 -3.80 NaK3(SO4)2 Glauberite -0.83 -6.18 -5.35 Na2Ca(SO4)2 Goergeyite 1.44 -27.93 -29.37 K2Ca5(SO4)6H2O @@ -1435,30 +1444,30 @@ S(6) 1.463e-01 H2O(g) -1.57 -0.07 1.50 H2O Halite -0.73 0.85 1.58 NaCl Hexahydrite -1.99 -3.55 -1.57 MgSO4:6H2O - Huntite 1.03 11.27 10.24 CaMg3(CO3)4 + Huntite 1.41 11.65 10.24 CaMg3(CO3)4 Kainite -4.21 -4.41 -0.19 KMgClSO4:3H2O - Kalicinite -5.69 -15.63 -9.94 KHCO3 + Kalicinite -5.64 -15.58 -9.94 KHCO3 Kieserite -2.96 -3.23 -0.27 MgSO4:H2O Labile_S -2.34 -8.01 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -2.54 -3.42 -0.89 MgSO4:4H2O Leonite -4.95 -8.93 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.64 -7.19 -7.83 MgCO3 + Magnesite 0.73 -7.10 -7.83 MgCO3 MgCl2_2H2O -14.44 0.12 14.56 MgCl2:2H2O MgCl2_4H2O -6.99 -0.01 6.98 MgCl2:4H2O Mirabilite -1.12 -2.36 -1.24 Na2SO4:10H2O - Misenite -64.28 -75.08 -10.81 K8H6(SO4)7 - Nahcolite -2.98 -13.72 -10.74 NaHCO3 - Natron -5.56 -6.39 -0.82 Na2CO3:10H2O - Nesquehonite -2.22 -7.39 -5.17 MgCO3:3H2O + Misenite -64.56 -75.37 -10.81 K8H6(SO4)7 + Nahcolite -2.94 -13.68 -10.74 NaHCO3 + Natron -5.47 -6.29 -0.82 Na2CO3:10H2O + Nesquehonite -2.13 -7.29 -5.17 MgCO3:3H2O Pentahydrite -2.20 -3.49 -1.28 MgSO4:5H2O - Pirssonite -5.13 -14.37 -9.23 Na2Ca(CO3)2:2H2O + Pirssonite -4.94 -14.18 -9.23 Na2Ca(CO3)2:2H2O Polyhalite -4.00 -17.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.72 -14.91 -5.19 Ca(OH)2 + Portlandite -9.62 -14.81 -5.19 Ca(OH)2 Schoenite -4.73 -9.06 -4.33 K2Mg(SO4)2:6H2O Sylvite -1.95 -1.05 0.90 KCl Syngenite -3.61 -10.04 -6.43 K2Ca(SO4)2:H2O Thenardite -1.40 -1.70 -0.30 Na2SO4 - Trona -8.21 -19.59 -11.38 Na3H(CO3)2:2H2O + Trona -8.06 -19.45 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1490,12 +1499,12 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.17 -4.42 -4.25 0.000e+00 0 0.000e+00 Bischofite -4.20 0.39 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.405e-06 -Calcite 0.00 -8.50 -8.50 3.576e-04 3.582e-04 5.822e-07 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.898e-06 +Calcite 0.00 -8.41 -8.41 3.542e-04 3.546e-04 3.607e-07 Carnallite -4.81 -0.39 4.42 0.000e+00 0 0.000e+00 Epsomite -1.60 -3.45 -1.85 0.000e+00 0 0.000e+00 Glauberite -0.44 -5.79 -5.35 0.000e+00 0 0.000e+00 -Gypsum 0.00 -4.60 -4.60 3.410e-03 4.289e-03 8.786e-04 +Gypsum 0.00 -4.60 -4.60 3.413e-03 4.292e-03 8.790e-04 Halite -0.40 1.19 1.58 0.000e+00 0 0.000e+00 Hexahydrite -1.79 -3.35 -1.57 0.000e+00 0 0.000e+00 Kieserite -2.63 -2.90 -0.27 0.000e+00 0 0.000e+00 @@ -1506,86 +1515,87 @@ Polyhalite -3.38 -17.12 -13.74 0.000e+00 0 0.000e+00 Elements Molality Moles Br 6.984e-03 4.401e-04 - C 5.203e-04 3.279e-05 + C 5.970e-04 3.762e-05 Ca 1.895e-02 1.194e-03 Cl 4.650e+00 2.930e-01 K 7.870e-02 4.960e-03 Mg 4.454e-01 2.807e-02 Na 4.036e+00 2.544e-01 - S 1.743e-01 1.098e-02 + S 1.742e-01 1.098e-02 ----------------------------Description of solution---------------------------- - pH = 7.406 Charge balance + pH = 7.454 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 223801 - Density (g/cm³) = 1.17419 - Volume (L) = 0.06922 + Specific Conductance (µS/cm, 25°C) = 224762 + Density (g/cm³) = 1.17441 + Volume (L) = 0.06920 + Viscosity (mPa s) = 1.66148 Activity of water = 0.811 Ionic strength (mol/kgw) = 5.663e+00 Mass of water (kg) = 6.302e-02 - Total alkalinity (eq/kg) = 6.945e-04 - Total CO2 (mol/kg) = 5.203e-04 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 8.090e-04 + Total CO2 (mol/kg) = 5.970e-04 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.37 Iterations = 11 Gamma iterations = 4 Osmotic coefficient = 1.23315 Density of water = 0.99704 - Total H = 6.995978e+00 - Total O = 3.542005e+00 + Total H = 6.995965e+00 + Total O = 3.541998e+00 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 8.525e-07 2.092e-07 -6.069 -6.679 -0.610 4.28 - H+ 8.812e-09 3.925e-08 -8.055 -7.406 0.649 0.00 + OH- 9.515e-07 2.335e-07 -6.022 -6.632 -0.610 4.28 + H+ 7.896e-09 3.517e-08 -8.103 -7.454 0.649 0.00 H2O 5.551e+01 8.113e-01 1.744 -0.091 0.000 18.07 Br 6.984e-03 Br- 6.984e-03 5.510e-03 -2.156 -2.259 -0.103 26.19 -C(4) 5.203e-04 - HCO3- 3.848e-04 1.013e-04 -3.415 -3.994 -0.580 36.32 - MgCO3 1.086e-04 1.086e-04 -3.964 -3.964 0.000 -17.09 - CO3-2 2.217e-05 1.182e-07 -4.654 -6.927 -2.273 8.30 +C(4) 5.970e-04 + HCO3- 4.295e-04 1.131e-04 -3.367 -3.947 -0.580 32.75 + MgCO3 1.353e-04 1.353e-04 -3.869 -3.869 0.000 -17.09 + CO3-2 2.762e-05 1.472e-07 -4.559 -6.832 -2.273 8.20 CO2 4.677e-06 1.076e-05 -5.330 -4.968 0.362 34.43 Ca 1.895e-02 - Ca+2 1.895e-02 2.666e-02 -1.722 -1.574 0.148 -14.41 + Ca+2 1.895e-02 2.667e-02 -1.722 -1.574 0.148 -14.41 Cl 4.650e+00 Cl- 4.650e+00 2.815e+00 0.667 0.450 -0.218 20.04 K 7.870e-02 K+ 7.870e-02 5.966e-02 -1.104 -1.224 -0.120 11.98 Mg 4.454e-01 - Mg+2 4.453e-01 1.084e+00 -0.351 0.035 0.386 -17.92 - MgCO3 1.086e-04 1.086e-04 -3.964 -3.964 0.000 -17.09 - MgOH+ 4.732e-05 3.479e-05 -4.325 -4.459 -0.134 (0) + Mg+2 4.452e-01 1.084e+00 -0.351 0.035 0.386 -17.92 + MgCO3 1.353e-04 1.353e-04 -3.869 -3.869 0.000 -17.09 + MgOH+ 5.280e-05 3.883e-05 -4.277 -4.411 -0.134 (0) Na 4.036e+00 Na+ 4.036e+00 5.442e+00 0.606 0.736 0.130 1.18 -S(6) 1.743e-01 - SO4-2 1.743e-01 1.429e-03 -0.759 -2.845 -2.086 25.99 - HSO4- 1.142e-08 5.345e-09 -7.942 -8.272 -0.330 42.00 +S(6) 1.742e-01 + SO4-2 1.742e-01 1.429e-03 -0.759 -2.845 -2.086 24.79 + HSO4- 1.023e-08 4.788e-09 -7.990 -8.320 -0.330 42.00 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.17 -4.42 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -3.41 -5.29 -1.88 K2SO4 - Artinite -1.82 17.84 19.66 Mg2CO3(OH)2:3H2O + Artinite -1.63 18.03 19.66 Mg2CO3(OH)2:3H2O Bischofite -4.20 0.39 4.59 MgCl2:6H2O Bloedite -2.20 -4.55 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.44 -13.32 -10.88 Mg(OH)2 - Burkeite -7.43 -8.20 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -2.35 -13.23 -10.88 Mg(OH)2 + Burkeite -7.34 -8.11 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -4.81 -0.39 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 1.69 -15.39 -17.08 CaMg(CO3)2 + Dolomite 1.88 -15.20 -17.09 CaMg(CO3)2 Epsomite -1.60 -3.45 -1.85 MgSO4:7H2O - Gaylussite -4.99 -14.41 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -4.80 -14.22 -9.42 CaNa2(CO3)2:5H2O Glaserite -4.82 -8.63 -3.80 NaK3(SO4)2 Glauberite -0.44 -5.79 -5.35 Na2Ca(SO4)2 Goergeyite 1.89 -27.48 -29.37 K2Ca5(SO4)6H2O @@ -1593,30 +1603,30 @@ S(6) 1.743e-01 H2O(g) -1.59 -0.09 1.50 H2O Halite -0.40 1.19 1.58 NaCl Hexahydrite -1.79 -3.35 -1.57 MgSO4:6H2O - Huntite 1.94 12.18 10.24 CaMg3(CO3)4 + Huntite 2.32 12.56 10.24 CaMg3(CO3)4 Kainite -3.66 -3.86 -0.19 KMgClSO4:3H2O - Kalicinite -5.62 -15.56 -9.94 KHCO3 + Kalicinite -5.57 -15.51 -9.94 KHCO3 Kieserite -2.63 -2.90 -0.27 MgSO4:H2O Labile_S -1.68 -7.35 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -2.29 -3.17 -0.89 MgSO4:4H2O Leonite -4.49 -8.47 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.94 -6.89 -7.83 MgCO3 + Magnesite 1.04 -6.80 -7.83 MgCO3 MgCl2_2H2O -13.80 0.75 14.56 MgCl2:2H2O MgCl2_4H2O -6.41 0.57 6.98 MgCl2:4H2O Mirabilite -1.04 -2.28 -1.24 Na2SO4:10H2O - Misenite -63.34 -74.15 -10.81 K8H6(SO4)7 - Nahcolite -2.86 -13.60 -10.74 NaHCO3 - Natron -5.54 -6.36 -0.82 Na2CO3:10H2O - Nesquehonite -2.00 -7.16 -5.17 MgCO3:3H2O + Misenite -63.63 -74.43 -10.81 K8H6(SO4)7 + Nahcolite -2.81 -13.55 -10.74 NaHCO3 + Natron -5.44 -6.27 -0.82 Na2CO3:10H2O + Nesquehonite -1.90 -7.07 -5.17 MgCO3:3H2O Pentahydrite -1.98 -3.26 -1.28 MgSO4:5H2O - Pirssonite -4.90 -14.14 -9.23 Na2Ca(CO3)2:2H2O + Pirssonite -4.71 -13.95 -9.23 Na2Ca(CO3)2:2H2O Polyhalite -3.38 -17.12 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.74 -14.93 -5.19 Ca(OH)2 + Portlandite -9.65 -14.84 -5.19 Ca(OH)2 Schoenite -4.32 -8.65 -4.33 K2Mg(SO4)2:6H2O Sylvite -1.68 -0.77 0.90 KCl Syngenite -3.37 -9.80 -6.43 K2Ca(SO4)2:H2O Thenardite -1.07 -1.37 -0.30 Na2SO4 - Trona -7.85 -19.24 -11.38 Na3H(CO3)2:2H2O + Trona -7.71 -19.09 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1648,13 +1658,13 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.09 -4.34 -4.25 0.000e+00 0 0.000e+00 Bischofite -3.53 1.06 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 6.103e-06 -Calcite -0.00 -8.50 -8.50 3.582e-04 3.549e-04 -3.293e-06 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 6.795e-06 +Calcite 0.00 -8.41 -8.41 3.546e-04 3.502e-04 -4.331e-06 Carnallite -3.79 0.64 4.42 0.000e+00 0 0.000e+00 Epsomite -1.40 -3.25 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 0.000e+00 1.745e-03 1.745e-03 -Gypsum 0.00 -4.60 -4.60 4.289e-03 3.150e-03 -1.139e-03 -Halite 0.00 1.58 1.58 0.000e+00 2.036e-02 2.036e-02 +Glauberite 0.00 -5.35 -5.35 0.000e+00 1.741e-03 1.741e-03 +Gypsum 0.00 -4.60 -4.60 4.292e-03 3.159e-03 -1.133e-03 +Halite 0.00 1.58 1.58 0.000e+00 2.037e-02 2.037e-02 Hexahydrite -1.55 -3.12 -1.57 0.000e+00 0 0.000e+00 Kieserite -2.19 -2.46 -0.27 0.000e+00 0 0.000e+00 Polyhalite -2.55 -16.29 -13.74 0.000e+00 0 0.000e+00 @@ -1664,51 +1674,52 @@ Polyhalite -2.55 -16.29 -13.74 0.000e+00 0 0.000e+00 Elements Molality Moles Br 9.771e-03 4.401e-04 - C 6.655e-04 2.998e-05 + C 7.806e-04 3.516e-05 Ca 1.312e-02 5.911e-04 Cl 6.054e+00 2.727e-01 K 1.101e-01 4.960e-03 Mg 6.232e-01 2.807e-02 - Na 5.117e+00 2.305e-01 - S 1.916e-01 8.631e-03 + Na 5.118e+00 2.305e-01 + S 1.916e-01 8.630e-03 ----------------------------Description of solution---------------------------- - pH = 7.311 Charge balance + pH = 7.359 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 248441 - Density (g/cm³) = 1.21416 - Volume (L) = 0.05088 + Specific Conductance (µS/cm, 25°C) = 249347 + Density (g/cm³) = 1.21449 + Volume (L) = 0.05087 + Viscosity (mPa s) = 2.02761 Activity of water = 0.739 Ionic strength (mol/kgw) = 7.301e+00 Mass of water (kg) = 4.504e-02 - Total alkalinity (eq/kg) = 1.118e-03 - Total CO2 (mol/kg) = 6.655e-04 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 1.324e-03 + Total CO2 (mol/kg) = 7.806e-04 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.40 Iterations = 15 Gamma iterations = 5 - Osmotic coefficient = 1.38502 + Osmotic coefficient = 1.38500 Density of water = 0.99704 - Total H = 5.000533e+00 - Total O = 2.534874e+00 + Total H = 5.000497e+00 + Total O = 2.534870e+00 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 7.704e-07 1.531e-07 -6.113 -6.815 -0.702 6.37 - H+ 5.540e-09 4.885e-08 -8.257 -7.311 0.945 0.00 + OH- 8.599e-07 1.709e-07 -6.066 -6.767 -0.702 6.37 + H+ 4.963e-09 4.376e-08 -8.304 -7.359 0.945 0.00 H2O 5.551e+01 7.390e-01 1.744 -0.131 0.000 18.07 Br 9.771e-03 Br- 9.771e-03 8.918e-03 -2.010 -2.050 -0.040 26.32 -C(4) 6.655e-04 - HCO3- 3.670e-04 7.416e-05 -3.435 -4.130 -0.694 39.34 - MgCO3 2.722e-04 2.722e-04 -3.565 -3.565 0.000 -17.09 - CO3-2 2.255e-05 6.952e-08 -4.647 -7.158 -2.511 10.44 +C(4) 7.806e-04 + HCO3- 4.097e-04 8.278e-05 -3.388 -4.082 -0.694 34.23 + MgCO3 3.391e-04 3.391e-04 -3.470 -3.470 0.000 -17.09 + CO3-2 2.809e-05 8.661e-08 -4.551 -7.062 -2.511 10.23 CO2 3.700e-06 1.076e-05 -5.432 -4.968 0.464 34.43 Ca 1.312e-02 Ca+2 1.312e-02 4.534e-02 -1.882 -1.344 0.538 -13.78 @@ -1717,33 +1728,33 @@ Cl 6.054e+00 K 1.101e-01 K+ 1.101e-01 9.697e-02 -0.958 -1.013 -0.055 12.69 Mg 6.232e-01 - Mg+2 6.227e-01 4.621e+00 -0.206 0.665 0.870 -17.21 - MgCO3 2.722e-04 2.722e-04 -3.565 -3.565 0.000 -17.09 - MgOH+ 1.605e-04 1.085e-04 -3.794 -3.964 -0.170 (0) -Na 5.117e+00 - Na+ 5.117e+00 9.795e+00 0.709 0.991 0.282 1.53 + Mg+2 6.227e-01 4.620e+00 -0.206 0.665 0.870 -17.21 + MgCO3 3.391e-04 3.391e-04 -3.470 -3.470 0.000 -17.09 + MgOH+ 1.792e-04 1.211e-04 -3.747 -3.917 -0.170 (0) +Na 5.118e+00 + Na+ 5.118e+00 9.795e+00 0.709 0.991 0.282 1.53 S(6) 1.916e-01 - SO4-2 1.916e-01 1.013e-03 -0.718 -2.994 -2.277 27.55 - HSO4- 1.077e-08 4.715e-09 -7.968 -8.327 -0.359 42.17 + SO4-2 1.916e-01 1.013e-03 -0.718 -2.994 -2.277 26.00 + HSO4- 9.651e-09 4.224e-09 -8.015 -8.374 -0.359 42.17 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.09 -4.34 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -3.14 -5.02 -1.88 K2SO4 - Artinite -1.18 18.48 19.66 Mg2CO3(OH)2:3H2O + Artinite -0.99 18.67 19.66 Mg2CO3(OH)2:3H2O Bischofite -3.53 1.06 4.59 MgCl2:6H2O Bloedite -1.52 -3.87 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.09 -12.97 -10.88 Mg(OH)2 - Burkeite -6.43 -7.20 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.50 -8.50 CaCO3 + Brucite -1.99 -12.87 -10.88 Mg(OH)2 + Burkeite -6.33 -7.11 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -3.79 0.64 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 2.09 -14.99 -17.08 CaMg(CO3)2 + Dolomite 2.28 -14.80 -17.09 CaMg(CO3)2 Epsomite -1.40 -3.25 -1.85 MgSO4:7H2O - Gaylussite -4.91 -14.33 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -4.72 -14.14 -9.42 CaNa2(CO3)2:5H2O Glaserite -4.23 -8.04 -3.80 NaK3(SO4)2 Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 2.53 -26.84 -29.37 K2Ca5(SO4)6H2O @@ -1751,30 +1762,30 @@ S(6) 1.916e-01 H2O(g) -1.63 -0.13 1.50 H2O Halite 0.00 1.58 1.58 NaCl Hexahydrite -1.55 -3.12 -1.57 MgSO4:6H2O - Huntite 3.13 13.38 10.24 CaMg3(CO3)4 + Huntite 3.52 13.76 10.24 CaMg3(CO3)4 Kainite -2.95 -3.15 -0.19 KMgClSO4:3H2O - Kalicinite -5.54 -15.48 -9.94 KHCO3 + Kalicinite -5.49 -15.43 -9.94 KHCO3 Kieserite -2.19 -2.46 -0.27 MgSO4:H2O Labile_S -0.95 -6.63 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.97 -2.85 -0.89 MgSO4:4H2O + Leonhardite -1.97 -2.86 -0.89 MgSO4:4H2O Leonite -3.90 -7.88 -3.98 K2Mg(SO4)2:4H2O - Magnesite 1.34 -6.49 -7.83 MgCO3 + Magnesite 1.44 -6.40 -7.83 MgCO3 MgCl2_2H2O -12.97 1.58 14.56 MgCl2:2H2O MgCl2_4H2O -5.66 1.32 6.98 MgCl2:4H2O Mirabilite -1.09 -2.33 -1.24 Na2SO4:10H2O - Misenite -62.13 -72.93 -10.81 K8H6(SO4)7 - Nahcolite -2.74 -13.48 -10.74 NaHCO3 - Natron -5.66 -6.49 -0.82 Na2CO3:10H2O - Nesquehonite -1.72 -6.89 -5.17 MgCO3:3H2O + Misenite -62.41 -73.22 -10.81 K8H6(SO4)7 + Nahcolite -2.69 -13.43 -10.74 NaHCO3 + Natron -5.57 -6.39 -0.82 Na2CO3:10H2O + Nesquehonite -1.62 -6.79 -5.17 MgCO3:3H2O Pentahydrite -1.70 -2.99 -1.28 MgSO4:5H2O - Pirssonite -4.71 -13.94 -9.23 Na2Ca(CO3)2:2H2O + Pirssonite -4.52 -13.75 -9.23 Na2Ca(CO3)2:2H2O Polyhalite -2.55 -16.29 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.78 -14.97 -5.19 Ca(OH)2 + Portlandite -9.69 -14.88 -5.19 Ca(OH)2 Schoenite -3.81 -8.14 -4.33 K2Mg(SO4)2:6H2O Sylvite -1.32 -0.42 0.90 KCl Syngenite -3.06 -9.49 -6.43 K2Ca(SO4)2:H2O Thenardite -0.71 -1.01 -0.30 Na2SO4 - Trona -7.53 -18.92 -11.38 Na3H(CO3)2:2H2O + Trona -7.39 -18.77 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1805,14 +1816,14 @@ Reaction 1. Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.07 -4.33 -4.25 0.000e+00 0 0.000e+00 -Bischofite -3.21 1.38 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.194e-06 -Calcite 0.00 -8.50 -8.50 3.549e-04 3.529e-04 -1.955e-06 +Bischofite -3.22 1.38 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.557e-06 +Calcite 0.00 -8.41 -8.41 3.502e-04 3.476e-04 -2.664e-06 Carnallite -3.21 1.21 4.42 0.000e+00 0 0.000e+00 Epsomite -1.10 -2.95 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 1.745e-03 3.818e-03 2.073e-03 -Gypsum 0.00 -4.60 -4.60 3.150e-03 1.370e-03 -1.780e-03 -Halite 0.00 1.58 1.58 2.036e-02 1.278e-01 1.074e-01 +Glauberite 0.00 -5.35 -5.35 1.741e-03 3.813e-03 2.072e-03 +Gypsum 0.00 -4.60 -4.60 3.159e-03 1.380e-03 -1.779e-03 +Halite 0.00 1.58 1.58 2.037e-02 1.278e-01 1.074e-01 Hexahydrite -1.24 -2.81 -1.57 0.000e+00 0 0.000e+00 Kieserite -1.86 -2.12 -0.27 0.000e+00 0 0.000e+00 Polyhalite -1.68 -15.43 -13.74 0.000e+00 0 0.000e+00 @@ -1821,8 +1832,8 @@ Polyhalite -1.68 -15.43 -13.74 0.000e+00 0 0.000e+00 Elements Molality Moles - Br 1.624e-02 4.401e-04 - C 1.061e-03 2.874e-05 + Br 1.625e-02 4.401e-04 + C 1.265e-03 3.427e-05 Ca 1.108e-02 3.003e-04 Cl 6.100e+00 1.653e-01 K 1.831e-01 4.960e-03 @@ -1832,41 +1843,42 @@ Polyhalite -1.68 -15.43 -13.74 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- - pH = 7.316 Charge balance + pH = 7.364 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 235893 - Density (g/cm³) = 1.21994 - Volume (L) = 0.03051 + Specific Conductance (µS/cm, 25°C) = 236925 + Density (g/cm³) = 1.22037 + Volume (L) = 0.03049 + Viscosity (mPa s) = 2.19147 Activity of water = 0.729 Ionic strength (mol/kgw) = 7.901e+00 Mass of water (kg) = 2.709e-02 - Total alkalinity (eq/kg) = 2.003e-03 - Total CO2 (mol/kg) = 1.061e-03 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 2.398e-03 + Total CO2 (mol/kg) = 1.265e-03 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.66 Iterations = 12 Gamma iterations = 4 - Osmotic coefficient = 1.46458 + Osmotic coefficient = 1.46453 Density of water = 0.99704 - Total H = 3.007653e+00 - Total O = 1.528972e+00 + Total H = 3.007612e+00 + Total O = 1.528966e+00 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.067e-06 1.529e-07 -5.972 -6.816 -0.844 7.13 - H+ 4.797e-09 4.827e-08 -8.319 -7.316 1.003 0.00 + OH- 1.191e-06 1.707e-07 -5.924 -6.768 -0.844 7.13 + H+ 4.298e-09 4.324e-08 -8.367 -7.364 1.003 0.00 H2O 5.551e+01 7.292e-01 1.744 -0.137 0.000 18.07 -Br 1.624e-02 - Br- 1.624e-02 1.601e-02 -1.789 -1.796 -0.006 26.36 -C(4) 1.061e-03 - MgCO3 5.839e-04 5.839e-04 -3.234 -3.234 0.000 -17.09 - HCO3- 4.288e-04 7.406e-05 -3.368 -4.130 -0.763 40.43 - CO3-2 4.438e-05 7.026e-08 -4.353 -7.153 -2.801 11.19 +Br 1.625e-02 + Br- 1.625e-02 1.601e-02 -1.789 -1.796 -0.006 26.36 +C(4) 1.265e-03 + MgCO3 7.273e-04 7.273e-04 -3.138 -3.138 0.000 -17.09 + HCO3- 4.786e-04 8.267e-05 -3.320 -4.083 -0.763 34.75 + CO3-2 5.529e-05 8.754e-08 -4.257 -7.058 -2.800 10.93 CO2 3.559e-06 1.076e-05 -5.449 -4.968 0.481 34.43 Ca 1.108e-02 Ca+2 1.108e-02 4.486e-02 -1.955 -1.348 0.607 -13.55 @@ -1875,33 +1887,33 @@ Cl 6.100e+00 K 1.831e-01 K+ 1.831e-01 1.708e-01 -0.737 -0.767 -0.030 12.95 Mg 1.036e+00 - Mg+2 1.035e+00 9.808e+00 0.015 0.992 0.977 -16.95 - MgCO3 5.839e-04 5.839e-04 -3.234 -3.234 0.000 -17.09 - MgOH+ 3.164e-04 2.300e-04 -3.500 -3.638 -0.138 (0) + Mg+2 1.035e+00 9.805e+00 0.015 0.991 0.977 -16.95 + MgCO3 7.273e-04 7.273e-04 -3.138 -3.138 0.000 -17.09 + MgOH+ 3.531e-04 2.567e-04 -3.452 -3.591 -0.138 (0) Na 4.391e+00 Na+ 4.391e+00 9.485e+00 0.643 0.977 0.334 1.64 S(6) 2.312e-01 - SO4-2 2.312e-01 1.052e-03 -0.636 -2.978 -2.342 28.08 - HSO4- 9.246e-09 4.836e-09 -8.034 -8.316 -0.281 42.22 + SO4-2 2.312e-01 1.052e-03 -0.636 -2.978 -2.342 26.41 + HSO4- 8.284e-09 4.332e-09 -8.082 -8.363 -0.281 42.22 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.07 -4.33 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -2.63 -4.51 -1.88 K2SO4 - Artinite -0.54 19.12 19.66 Mg2CO3(OH)2:3H2O - Bischofite -3.21 1.38 4.59 MgCl2:6H2O + Artinite -0.35 19.31 19.66 Mg2CO3(OH)2:3H2O + Bischofite -3.22 1.38 4.59 MgCl2:6H2O Bloedite -1.21 -3.56 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.76 -12.64 -10.88 Mg(OH)2 - Burkeite -6.48 -7.25 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -1.66 -12.54 -10.88 Mg(OH)2 + Burkeite -6.38 -7.15 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -3.21 1.21 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 2.42 -14.66 -17.08 CaMg(CO3)2 + Dolomite 2.61 -14.47 -17.09 CaMg(CO3)2 Epsomite -1.10 -2.95 -1.85 MgSO4:7H2O - Gaylussite -4.97 -14.39 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -4.77 -14.20 -9.42 CaNa2(CO3)2:5H2O Glaserite -3.48 -7.28 -3.80 NaK3(SO4)2 Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 3.09 -26.28 -29.37 K2Ca5(SO4)6H2O @@ -1909,30 +1921,30 @@ S(6) 2.312e-01 H2O(g) -1.64 -0.14 1.50 H2O Halite 0.00 1.58 1.58 NaCl Hexahydrite -1.24 -2.81 -1.57 MgSO4:6H2O - Huntite 4.13 14.37 10.24 CaMg3(CO3)4 + Huntite 4.51 14.75 10.24 CaMg3(CO3)4 Kainite -2.37 -2.56 -0.19 KMgClSO4:3H2O - Kalicinite -5.30 -15.24 -9.94 KHCO3 + Kalicinite -5.25 -15.19 -9.94 KHCO3 Kieserite -1.86 -2.12 -0.27 MgSO4:H2O Labile_S -0.98 -6.65 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -1.65 -2.54 -0.89 MgSO4:4H2O Leonite -3.07 -7.05 -3.98 K2Mg(SO4)2:4H2O - Magnesite 1.67 -6.16 -7.83 MgCO3 + Magnesite 1.77 -6.07 -7.83 MgCO3 MgCl2_2H2O -12.63 1.93 14.56 MgCl2:2H2O MgCl2_4H2O -5.33 1.65 6.98 MgCl2:4H2O Mirabilite -1.16 -2.40 -1.24 Na2SO4:10H2O - Misenite -60.08 -70.88 -10.81 K8H6(SO4)7 - Nahcolite -2.75 -13.49 -10.74 NaHCO3 - Natron -5.75 -6.57 -0.82 Na2CO3:10H2O - Nesquehonite -1.41 -6.57 -5.17 MgCO3:3H2O + Misenite -60.36 -71.17 -10.81 K8H6(SO4)7 + Nahcolite -2.70 -13.44 -10.74 NaHCO3 + Natron -5.65 -6.48 -0.82 Na2CO3:10H2O + Nesquehonite -1.31 -6.48 -5.17 MgCO3:3H2O Pentahydrite -1.39 -2.67 -1.28 MgSO4:5H2O - Pirssonite -4.74 -13.97 -9.23 Na2Ca(CO3)2:2H2O + Pirssonite -4.55 -13.78 -9.23 Na2Ca(CO3)2:2H2O Polyhalite -1.68 -15.43 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.79 -14.98 -5.19 Ca(OH)2 + Portlandite -9.69 -14.88 -5.19 Ca(OH)2 Schoenite -2.99 -7.32 -4.33 K2Mg(SO4)2:6H2O Sylvite -1.06 -0.16 0.90 KCl Syngenite -2.55 -8.98 -6.43 K2Ca(SO4)2:H2O Thenardite -0.72 -1.02 -0.30 Na2SO4 - Trona -7.58 -18.97 -11.38 Na3H(CO3)2:2H2O + Trona -7.44 -18.82 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1964,12 +1976,12 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.07 -4.32 -4.25 0.000e+00 0 0.000e+00 Bischofite -3.08 1.51 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 9.663e-07 -Calcite 0.00 -8.50 -8.50 3.529e-04 3.505e-04 -2.377e-06 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.076e-06 +Calcite 0.00 -8.41 -8.41 3.476e-04 3.446e-04 -2.976e-06 Carnallite -2.98 1.45 4.42 0.000e+00 0 0.000e+00 Epsomite -0.98 -2.83 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 3.818e-03 4.237e-03 4.189e-04 -Gypsum 0.00 -4.60 -4.60 1.370e-03 1.025e-03 -3.451e-04 +Glauberite 0.00 -5.35 -5.35 3.813e-03 4.231e-03 4.185e-04 +Gypsum 0.00 -4.60 -4.60 1.380e-03 1.036e-03 -3.441e-04 Halite 0.00 1.58 1.58 1.278e-01 1.545e-01 2.675e-02 Hexahydrite -1.12 -2.68 -1.57 0.000e+00 0 0.000e+00 Kieserite -1.71 -1.98 -0.27 0.000e+00 0 0.000e+00 @@ -1980,7 +1992,7 @@ Polyhalite -1.34 -15.08 -13.74 0.000e+00 0 0.000e+00 Elements Molality Moles Br 1.947e-02 4.401e-04 - C 1.334e-03 3.015e-05 + C 1.600e-03 3.617e-05 Ca 1.013e-02 2.289e-04 Cl 6.129e+00 1.385e-01 K 2.195e-01 4.960e-03 @@ -1990,76 +2002,77 @@ Polyhalite -1.34 -15.08 -13.74 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- - pH = 7.319 Charge balance + pH = 7.367 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 229901 - Density (g/cm³) = 1.22333 - Volume (L) = 0.02541 + Specific Conductance (µS/cm, 25°C) = 231007 + Density (g/cm³) = 1.22383 + Volume (L) = 0.02540 + Viscosity (mPa s) = 2.29181 Activity of water = 0.724 Ionic strength (mol/kgw) = 8.219e+00 Mass of water (kg) = 2.260e-02 - Total alkalinity (eq/kg) = 2.611e-03 - Total CO2 (mol/kg) = 1.334e-03 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 3.138e-03 + Total CO2 (mol/kg) = 1.600e-03 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.78 Iterations = 9 Gamma iterations = 3 - Osmotic coefficient = 1.50724 + Osmotic coefficient = 1.50717 Density of water = 0.99704 - Total H = 2.509033e+00 - Total O = 1.277696e+00 + Total H = 2.508989e+00 + Total O = 1.277689e+00 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.251e-06 1.527e-07 -5.903 -6.816 -0.914 7.52 - H+ 4.429e-09 4.797e-08 -8.354 -7.319 1.035 0.00 + OH- 1.396e-06 1.704e-07 -5.855 -6.768 -0.913 7.52 + H+ 3.969e-09 4.297e-08 -8.401 -7.367 1.035 0.00 H2O 5.551e+01 7.235e-01 1.744 -0.141 0.000 18.07 Br 1.947e-02 Br- 1.947e-02 1.992e-02 -1.711 -1.701 0.010 26.38 -C(4) 1.334e-03 - MgCO3 8.030e-04 8.030e-04 -3.095 -3.095 0.000 -17.09 - HCO3- 4.658e-04 7.394e-05 -3.332 -4.131 -0.799 41.01 - CO3-2 6.159e-05 7.058e-08 -4.210 -7.151 -2.941 11.58 - CO2 3.479e-06 1.076e-05 -5.459 -4.968 0.490 34.43 +C(4) 1.600e-03 + MgCO3 1.000e-03 1.000e-03 -3.000 -3.000 0.000 -17.09 + HCO3- 5.199e-04 8.253e-05 -3.284 -4.083 -0.799 35.01 + CO3-2 7.672e-05 8.794e-08 -4.115 -7.056 -2.941 11.30 + CO2 3.479e-06 1.076e-05 -5.458 -4.968 0.490 34.43 Ca 1.013e-02 - Ca+2 1.013e-02 4.466e-02 -1.995 -1.350 0.644 -13.43 + Ca+2 1.013e-02 4.466e-02 -1.994 -1.350 0.644 -13.43 Cl 6.129e+00 Cl- 6.129e+00 4.096e+00 0.787 0.612 -0.175 20.39 K 2.195e-01 K+ 2.195e-01 2.113e-01 -0.659 -0.675 -0.016 13.09 Mg 1.242e+00 - Mg+2 1.241e+00 1.343e+01 0.094 1.128 1.034 -16.82 - MgCO3 8.030e-04 8.030e-04 -3.095 -3.095 0.000 -17.09 - MgOH+ 4.149e-04 3.144e-04 -3.382 -3.503 -0.121 (0) + Mg+2 1.241e+00 1.342e+01 0.094 1.128 1.034 -16.82 + MgCO3 1.000e-03 1.000e-03 -3.000 -3.000 0.000 -17.09 + MgOH+ 4.630e-04 3.508e-04 -3.334 -3.455 -0.121 (0) Na 4.043e+00 - Na+ 4.043e+00 9.316e+00 0.607 0.969 0.363 1.71 + Na+ 4.043e+00 9.316e+00 0.607 0.969 0.362 1.71 S(6) 2.554e-01 - SO4-2 2.554e-01 1.073e-03 -0.593 -2.969 -2.377 28.35 - HSO4- 8.607e-09 4.904e-09 -8.065 -8.309 -0.244 42.24 + SO4-2 2.554e-01 1.073e-03 -0.593 -2.969 -2.376 26.62 + HSO4- 7.711e-09 4.394e-09 -8.113 -8.357 -0.244 42.24 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.07 -4.32 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -2.44 -4.32 -1.88 K2SO4 - Artinite -0.28 19.38 19.66 Mg2CO3(OH)2:3H2O + Artinite -0.09 19.57 19.66 Mg2CO3(OH)2:3H2O Bischofite -3.08 1.51 4.59 MgCl2:6H2O Bloedite -1.09 -3.43 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.62 -12.50 -10.88 Mg(OH)2 - Burkeite -6.50 -7.27 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -1.53 -12.41 -10.88 Mg(OH)2 + Burkeite -6.41 -7.18 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -2.98 1.45 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 2.56 -14.52 -17.08 CaMg(CO3)2 + Dolomite 2.75 -14.33 -17.09 CaMg(CO3)2 Epsomite -0.98 -2.83 -1.85 MgSO4:7H2O - Gaylussite -5.00 -14.42 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -4.81 -14.23 -9.42 CaNa2(CO3)2:5H2O Glaserite -3.19 -6.99 -3.80 NaK3(SO4)2 Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 3.31 -26.06 -29.37 K2Ca5(SO4)6H2O @@ -2067,30 +2080,30 @@ S(6) 2.554e-01 H2O(g) -1.64 -0.14 1.50 H2O Halite 0.00 1.58 1.58 NaCl Hexahydrite -1.12 -2.68 -1.57 MgSO4:6H2O - Huntite 4.54 14.79 10.24 CaMg3(CO3)4 + Huntite 4.92 15.17 10.24 CaMg3(CO3)4 Kainite -2.13 -2.33 -0.19 KMgClSO4:3H2O - Kalicinite -5.21 -15.15 -9.94 KHCO3 + Kalicinite -5.16 -15.10 -9.94 KHCO3 Kieserite -1.71 -1.98 -0.27 MgSO4:H2O Labile_S -0.99 -6.66 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -1.52 -2.40 -0.89 MgSO4:4H2O Leonite -2.74 -6.72 -3.98 K2Mg(SO4)2:4H2O - Magnesite 1.81 -6.02 -7.83 MgCO3 + Magnesite 1.91 -5.93 -7.83 MgCO3 MgCl2_2H2O -12.49 2.07 14.56 MgCl2:2H2O MgCl2_4H2O -5.19 1.79 6.98 MgCl2:4H2O Mirabilite -1.20 -2.44 -1.24 Na2SO4:10H2O - Misenite -59.29 -70.10 -10.81 K8H6(SO4)7 - Nahcolite -2.76 -13.50 -10.74 NaHCO3 - Natron -5.79 -6.62 -0.82 Na2CO3:10H2O - Nesquehonite -1.28 -6.45 -5.17 MgCO3:3H2O + Misenite -59.58 -70.39 -10.81 K8H6(SO4)7 + Nahcolite -2.71 -13.45 -10.74 NaHCO3 + Natron -5.70 -6.52 -0.82 Na2CO3:10H2O + Nesquehonite -1.18 -6.35 -5.17 MgCO3:3H2O Pentahydrite -1.26 -2.54 -1.28 MgSO4:5H2O - Pirssonite -4.76 -14.00 -9.23 Na2Ca(CO3)2:2H2O + Pirssonite -4.57 -13.80 -9.23 Na2Ca(CO3)2:2H2O Polyhalite -1.34 -15.08 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.79 -14.98 -5.19 Ca(OH)2 + Portlandite -9.70 -14.89 -5.19 Ca(OH)2 Schoenite -2.68 -7.00 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.96 -0.06 0.90 KCl Syngenite -2.35 -8.78 -6.43 K2Ca(SO4)2:H2O Thenardite -0.73 -1.03 -0.30 Na2SO4 - Trona -7.61 -19.00 -11.38 Na3H(CO3)2:2H2O + Trona -7.47 -18.85 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2122,12 +2135,12 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.06 -4.31 -4.25 0.000e+00 0 0.000e+00 Bischofite -2.90 1.69 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.190e-06 -Calcite 0.00 -8.50 -8.50 3.505e-04 3.454e-04 -5.140e-06 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.326e-06 +Calcite 0.00 -8.41 -8.41 3.446e-04 3.382e-04 -6.361e-06 Carnallite -2.67 1.76 4.42 0.000e+00 0 0.000e+00 Epsomite -0.81 -2.66 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 4.237e-03 4.528e-03 2.916e-04 -Gypsum 0.00 -4.60 -4.60 1.025e-03 8.085e-04 -2.166e-04 +Glauberite 0.00 -5.35 -5.35 4.231e-03 4.522e-03 2.908e-04 +Gypsum 0.00 -4.60 -4.60 1.036e-03 8.218e-04 -2.145e-04 Halite 0.00 1.58 1.58 1.545e-01 1.812e-01 2.664e-02 Hexahydrite -0.95 -2.52 -1.57 0.000e+00 0 0.000e+00 Kieserite -1.52 -1.78 -0.27 0.000e+00 0 0.000e+00 @@ -2138,86 +2151,87 @@ Polyhalite -0.87 -14.62 -13.74 0.000e+00 0 0.000e+00 Elements Molality Moles Br 2.431e-02 4.401e-04 - C 1.883e-03 3.410e-05 - Ca 8.778e-03 1.589e-04 + C 2.276e-03 4.120e-05 + Ca 8.780e-03 1.590e-04 Cl 6.180e+00 1.119e-01 K 2.740e-01 4.960e-03 Mg 1.550e+00 2.807e-02 - Na 3.544e+00 6.416e-02 - S 2.986e-01 5.406e-03 + Na 3.544e+00 6.417e-02 + S 2.985e-01 5.405e-03 ----------------------------Description of solution---------------------------- - pH = 7.323 Charge balance + pH = 7.371 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 221228 - Density (g/cm³) = 1.22912 - Volume (L) = 0.02033 + Specific Conductance (µS/cm, 25°C) = 222459 + Density (g/cm³) = 1.22975 + Volume (L) = 0.02032 + Viscosity (mPa s) = 2.47250 Activity of water = 0.714 - Ionic strength (mol/kgw) = 8.724e+00 + Ionic strength (mol/kgw) = 8.723e+00 Mass of water (kg) = 1.810e-02 - Total alkalinity (eq/kg) = 3.827e-03 - Total CO2 (mol/kg) = 1.883e-03 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 4.620e-03 + Total CO2 (mol/kg) = 2.276e-03 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.95 Iterations = 10 Gamma iterations = 4 - Osmotic coefficient = 1.57491 + Osmotic coefficient = 1.57480 Density of water = 0.99704 - Total H = 2.009900e+00 - Total O = 1.026675e+00 + Total H = 2.009846e+00 + Total O = 1.026666e+00 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.582e-06 1.521e-07 -5.801 -6.818 -1.017 8.16 - H+ 3.887e-09 4.751e-08 -8.410 -7.323 1.087 0.00 - H2O 5.551e+01 7.138e-01 1.744 -0.146 0.000 18.07 + OH- 1.766e-06 1.697e-07 -5.753 -6.770 -1.017 8.16 + H+ 3.483e-09 4.257e-08 -8.458 -7.371 1.087 0.00 + H2O 5.551e+01 7.139e-01 1.744 -0.146 0.000 18.07 Br 2.431e-02 Br- 2.431e-02 2.628e-02 -1.614 -1.580 0.034 26.41 -C(4) 1.883e-03 - MgCO3 1.249e-03 1.249e-03 -2.903 -2.903 0.000 -17.09 - HCO3- 5.316e-04 7.365e-05 -3.274 -4.133 -0.858 41.94 - CO3-2 9.940e-05 7.097e-08 -4.003 -7.149 -3.146 12.20 +C(4) 2.276e-03 + MgCO3 1.555e-03 1.555e-03 -2.808 -2.808 0.000 -17.09 + HCO3- 5.932e-04 8.221e-05 -3.227 -4.085 -0.858 35.43 + CO3-2 1.238e-04 8.843e-08 -3.907 -7.053 -3.146 11.87 CO2 3.348e-06 1.076e-05 -5.475 -4.968 0.507 34.43 -Ca 8.778e-03 - Ca+2 8.778e-03 4.441e-02 -2.057 -1.353 0.704 -13.24 +Ca 8.780e-03 + Ca+2 8.780e-03 4.441e-02 -2.057 -1.353 0.704 -13.24 Cl 6.180e+00 Cl- 6.180e+00 4.219e+00 0.791 0.625 -0.166 20.45 K 2.740e-01 - K+ 2.740e-01 2.772e-01 -0.562 -0.557 0.005 13.31 + K+ 2.740e-01 2.771e-01 -0.562 -0.557 0.005 13.31 Mg 1.550e+00 - Mg+2 1.549e+00 2.077e+01 0.190 1.317 1.127 -16.60 - MgCO3 1.249e-03 1.249e-03 -2.903 -2.903 0.000 -17.09 - MgOH+ 5.975e-04 4.844e-04 -3.224 -3.315 -0.091 (0) + Mg+2 1.548e+00 2.076e+01 0.190 1.317 1.127 -16.60 + MgCO3 1.555e-03 1.555e-03 -2.808 -2.808 0.000 -17.09 + MgOH+ 6.667e-04 5.404e-04 -3.176 -3.267 -0.091 (0) Na 3.544e+00 - Na+ 3.544e+00 9.044e+00 0.549 0.956 0.407 1.80 -S(6) 2.986e-01 - SO4-2 2.986e-01 1.109e-03 -0.525 -2.955 -2.430 28.77 - HSO4- 7.779e-09 5.018e-09 -8.109 -8.299 -0.190 42.28 + Na+ 3.544e+00 9.044e+00 0.550 0.956 0.407 1.80 +S(6) 2.985e-01 + SO4-2 2.985e-01 1.109e-03 -0.525 -2.955 -2.430 26.96 + HSO4- 6.970e-09 4.496e-09 -8.157 -8.347 -0.190 42.28 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.06 -4.31 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -2.19 -4.07 -1.88 K2SO4 - Artinite 0.08 19.74 19.66 Mg2CO3(OH)2:3H2O + Artinite 0.27 19.93 19.66 Mg2CO3(OH)2:3H2O Bischofite -2.90 1.69 4.59 MgCl2:6H2O Bloedite -0.92 -3.27 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.44 -12.32 -10.88 Mg(OH)2 - Burkeite -6.55 -7.32 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -1.34 -12.22 -10.88 Mg(OH)2 + Burkeite -6.45 -7.23 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -2.67 1.76 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 2.75 -14.33 -17.08 CaMg(CO3)2 + Dolomite 2.94 -14.14 -17.09 CaMg(CO3)2 Epsomite -0.81 -2.66 -1.85 MgSO4:7H2O - Gaylussite -5.05 -14.47 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -4.86 -14.28 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.82 -6.63 -3.80 NaK3(SO4)2 Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 3.61 -25.75 -29.37 K2Ca5(SO4)6H2O @@ -2225,30 +2239,30 @@ S(6) 2.986e-01 H2O(g) -1.65 -0.15 1.50 H2O Halite 0.00 1.58 1.58 NaCl Hexahydrite -0.95 -2.52 -1.57 MgSO4:6H2O - Huntite 5.12 15.36 10.24 CaMg3(CO3)4 + Huntite 5.50 15.74 10.24 CaMg3(CO3)4 Kainite -1.82 -2.01 -0.19 KMgClSO4:3H2O - Kalicinite -5.09 -15.03 -9.94 KHCO3 + Kalicinite -5.04 -14.98 -9.94 KHCO3 Kieserite -1.52 -1.78 -0.27 MgSO4:H2O Labile_S -1.01 -6.69 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -1.34 -2.22 -0.89 MgSO4:4H2O Leonite -2.31 -6.29 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.00 -5.83 -7.83 MgCO3 - MgCl2_2H2O -12.28 2.28 14.56 MgCl2:2H2O + Magnesite 2.10 -5.74 -7.83 MgCO3 + MgCl2_2H2O -12.28 2.27 14.56 MgCl2:2H2O MgCl2_4H2O -5.00 1.98 6.98 MgCl2:4H2O Mirabilite -1.27 -2.51 -1.24 Na2SO4:10H2O - Misenite -58.28 -69.08 -10.81 K8H6(SO4)7 - Nahcolite -2.77 -13.52 -10.74 NaHCO3 - Natron -5.88 -6.70 -0.82 Na2CO3:10H2O - Nesquehonite -1.10 -6.27 -5.17 MgCO3:3H2O - Pentahydrite -1.08 -2.37 -1.28 MgSO4:5H2O - Pirssonite -4.80 -14.03 -9.23 Na2Ca(CO3)2:2H2O + Misenite -58.56 -69.37 -10.81 K8H6(SO4)7 + Nahcolite -2.73 -13.47 -10.74 NaHCO3 + Natron -5.78 -6.60 -0.82 Na2CO3:10H2O + Nesquehonite -1.01 -6.18 -5.17 MgCO3:3H2O + Pentahydrite -1.09 -2.37 -1.28 MgSO4:5H2O + Pirssonite -4.61 -13.84 -9.23 Na2Ca(CO3)2:2H2O Polyhalite -0.87 -14.62 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.80 -14.99 -5.19 Ca(OH)2 + Portlandite -9.70 -14.89 -5.19 Ca(OH)2 Schoenite -2.26 -6.59 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.83 0.07 0.90 KCl Syngenite -2.09 -8.52 -6.43 K2Ca(SO4)2:H2O Thenardite -0.74 -1.04 -0.30 Na2SO4 - Trona -7.66 -19.04 -11.38 Na3H(CO3)2:2H2O + Trona -7.52 -18.90 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2280,12 +2294,12 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.04 -4.29 -4.25 0.000e+00 0 0.000e+00 Bischofite -2.72 1.87 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.162e-06 -Calcite 0.00 -8.50 -8.50 3.454e-04 3.374e-04 -7.976e-06 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.294e-06 +Calcite 0.00 -8.41 -8.41 3.382e-04 3.284e-04 -9.817e-06 Carnallite -2.36 2.06 4.42 0.000e+00 0 0.000e+00 Epsomite -0.66 -2.51 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 4.528e-03 4.559e-03 3.078e-05 -Gypsum 0.00 -4.60 -4.60 8.085e-04 8.332e-04 2.465e-05 +Glauberite 0.00 -5.35 -5.35 4.522e-03 4.552e-03 2.955e-05 +Gypsum 0.00 -4.60 -4.60 8.218e-04 8.495e-04 2.772e-05 Halite 0.00 1.58 1.58 1.812e-01 1.998e-01 1.864e-02 Hexahydrite -0.78 -2.35 -1.57 0.000e+00 0 0.000e+00 Kieserite -1.32 -1.58 -0.27 0.000e+00 0 0.000e+00 @@ -2296,86 +2310,87 @@ Polyhalite -0.42 -14.16 -13.74 0.000e+00 0 0.000e+00 Elements Molality Moles Br 2.947e-02 4.401e-04 - C 2.740e-03 4.091e-05 - Ca 7.465e-03 1.115e-04 - Cl 6.245e+00 9.326e-02 - K 3.321e-01 4.960e-03 + C 3.330e-03 4.972e-05 + Ca 7.467e-03 1.115e-04 + Cl 6.245e+00 9.325e-02 + K 3.322e-01 4.960e-03 Mg 1.880e+00 2.807e-02 - Na 3.044e+00 4.545e-02 - S 3.562e-01 5.319e-03 + Na 3.045e+00 4.546e-02 + S 3.561e-01 5.318e-03 ----------------------------Description of solution---------------------------- - pH = 7.328 Charge balance + pH = 7.375 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 212314 - Density (g/cm³) = 1.23648 - Volume (L) = 0.01675 + Specific Conductance (µS/cm, 25°C) = 213703 + Density (g/cm³) = 1.23728 + Volume (L) = 0.01674 + Viscosity (mPa s) = 2.71674 Activity of water = 0.702 Ionic strength (mol/kgw) = 9.307e+00 Mass of water (kg) = 1.493e-02 - Total alkalinity (eq/kg) = 5.709e-03 - Total CO2 (mol/kg) = 2.740e-03 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 6.916e-03 + Total CO2 (mol/kg) = 3.330e-03 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.12 Iterations = 10 Gamma iterations = 4 - Osmotic coefficient = 1.65205 + Osmotic coefficient = 1.65187 Density of water = 0.99704 - Total H = 1.657801e+00 - Total O = 8.503029e-01 + Total H = 1.657736e+00 + Total O = 8.502905e-01 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.020e-06 1.510e-07 -5.695 -6.821 -1.126 8.89 - H+ 3.328e-09 4.704e-08 -8.478 -7.328 1.150 0.00 + OH- 2.254e-06 1.686e-07 -5.647 -6.773 -1.126 8.89 + H+ 2.982e-09 4.214e-08 -8.525 -7.375 1.150 0.00 H2O 5.551e+01 7.019e-01 1.744 -0.154 0.000 18.07 Br 2.947e-02 Br- 2.947e-02 3.381e-02 -1.531 -1.471 0.060 26.44 -C(4) 2.740e-03 - MgCO3 1.953e-03 1.953e-03 -2.709 -2.709 0.000 -17.09 - HCO3- 6.205e-04 7.314e-05 -3.207 -4.136 -0.929 42.99 - CO3-2 1.629e-04 7.119e-08 -3.788 -7.148 -3.360 12.89 - CO2 3.190e-06 1.076e-05 -5.496 -4.968 0.528 34.43 -Ca 7.465e-03 - Ca+2 7.465e-03 4.427e-02 -2.127 -1.354 0.773 -13.02 +C(4) 3.330e-03 + MgCO3 2.432e-03 2.432e-03 -2.614 -2.614 0.000 -17.09 + HCO3- 6.924e-04 8.164e-05 -3.160 -4.088 -0.928 35.90 + CO3-2 2.028e-04 8.870e-08 -3.693 -7.052 -3.359 12.52 + CO2 3.191e-06 1.076e-05 -5.496 -4.968 0.528 34.43 +Ca 7.467e-03 + Ca+2 7.467e-03 4.427e-02 -2.127 -1.354 0.773 -13.02 Cl 6.245e+00 Cl- 6.245e+00 4.371e+00 0.796 0.641 -0.155 20.52 -K 3.321e-01 - K+ 3.321e-01 3.554e-01 -0.479 -0.449 0.029 13.56 +K 3.322e-01 + K+ 3.322e-01 3.554e-01 -0.479 -0.449 0.029 13.56 Mg 1.880e+00 - Mg+2 1.877e+00 3.237e+01 0.273 1.510 1.237 -16.35 - MgCO3 1.953e-03 1.953e-03 -2.709 -2.709 0.000 -17.09 - MgOH+ 8.542e-04 7.498e-04 -3.068 -3.125 -0.057 (0) -Na 3.044e+00 - Na+ 3.044e+00 8.729e+00 0.483 0.941 0.458 1.91 -S(6) 3.562e-01 - SO4-2 3.562e-01 1.150e-03 -0.448 -2.939 -2.491 29.24 - HSO4- 7.047e-09 5.155e-09 -8.152 -8.288 -0.136 42.32 + Mg+2 1.876e+00 3.235e+01 0.273 1.510 1.237 -16.35 + MgCO3 2.432e-03 2.432e-03 -2.614 -2.614 0.000 -17.09 + MgOH+ 9.530e-04 8.364e-04 -3.021 -3.078 -0.057 (0) +Na 3.045e+00 + Na+ 3.045e+00 8.730e+00 0.484 0.941 0.457 1.91 +S(6) 3.561e-01 + SO4-2 3.561e-01 1.150e-03 -0.448 -2.939 -2.491 27.32 + HSO4- 6.314e-09 4.618e-09 -8.200 -8.336 -0.136 42.32 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.04 -4.29 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -1.96 -3.84 -1.88 K2SO4 - Artinite 0.44 20.10 19.66 Mg2CO3(OH)2:3H2O + Artinite 0.63 20.29 19.66 Mg2CO3(OH)2:3H2O Bischofite -2.72 1.87 4.59 MgCl2:6H2O Bloedite -0.75 -3.10 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.25 -12.13 -10.88 Mg(OH)2 - Burkeite -6.61 -7.38 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -1.16 -12.04 -10.88 Mg(OH)2 + Burkeite -6.51 -7.28 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -2.36 2.06 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 2.94 -14.14 -17.08 CaMg(CO3)2 + Dolomite 3.14 -13.95 -17.09 CaMg(CO3)2 Epsomite -0.66 -2.51 -1.85 MgSO4:7H2O - Gaylussite -5.11 -14.54 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -4.92 -14.34 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.48 -6.29 -3.80 NaK3(SO4)2 Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 3.91 -25.46 -29.37 K2Ca5(SO4)6H2O @@ -2383,30 +2398,30 @@ S(6) 3.562e-01 H2O(g) -1.66 -0.15 1.50 H2O Halite 0.00 1.58 1.58 NaCl Hexahydrite -0.78 -2.35 -1.57 MgSO4:6H2O - Huntite 5.70 15.94 10.24 CaMg3(CO3)4 + Huntite 6.08 16.32 10.24 CaMg3(CO3)4 Kainite -1.51 -1.70 -0.19 KMgClSO4:3H2O - Kalicinite -4.98 -14.92 -9.94 KHCO3 + Kalicinite -4.94 -14.88 -9.94 KHCO3 Kieserite -1.32 -1.58 -0.27 MgSO4:H2O Labile_S -1.04 -6.71 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -1.16 -2.04 -0.89 MgSO4:4H2O Leonite -1.90 -5.88 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.20 -5.64 -7.83 MgCO3 + Magnesite 2.29 -5.54 -7.83 MgCO3 MgCl2_2H2O -12.07 2.48 14.56 MgCl2:2H2O MgCl2_4H2O -4.80 2.18 6.98 MgCl2:4H2O Mirabilite -1.35 -2.59 -1.24 Na2SO4:10H2O - Misenite -57.33 -68.13 -10.81 K8H6(SO4)7 - Nahcolite -2.79 -13.53 -10.74 NaHCO3 - Natron -5.98 -6.80 -0.82 Na2CO3:10H2O - Nesquehonite -0.93 -6.10 -5.17 MgCO3:3H2O + Misenite -57.61 -68.42 -10.81 K8H6(SO4)7 + Nahcolite -2.74 -13.49 -10.74 NaHCO3 + Natron -5.88 -6.71 -0.82 Na2CO3:10H2O + Nesquehonite -0.84 -6.00 -5.17 MgCO3:3H2O Pentahydrite -0.91 -2.20 -1.28 MgSO4:5H2O - Pirssonite -4.84 -14.07 -9.23 Na2Ca(CO3)2:2H2O + Pirssonite -4.65 -13.88 -9.23 Na2Ca(CO3)2:2H2O Polyhalite -0.42 -14.16 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.81 -15.00 -5.19 Ca(OH)2 + Portlandite -9.71 -14.90 -5.19 Ca(OH)2 Schoenite -1.86 -6.19 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.71 0.19 0.90 KCl Syngenite -1.85 -8.28 -6.43 K2Ca(SO4)2:H2O Thenardite -0.76 -1.06 -0.30 Na2SO4 - Trona -7.72 -19.11 -11.38 Na3H(CO3)2:2H2O + Trona -7.58 -18.96 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2438,13 +2453,13 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.04 -4.29 -4.25 0.000e+00 0 0.000e+00 Bischofite -2.66 1.93 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.313e-07 -Calcite 0.00 -8.50 -8.50 3.374e-04 3.337e-04 -3.734e-06 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.803e-07 +Calcite 0.00 -8.41 -8.41 3.284e-04 3.238e-04 -4.588e-06 Carnallite -2.26 2.17 4.42 0.000e+00 0 0.000e+00 Epsomite -0.60 -2.45 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 4.559e-03 4.516e-03 -4.299e-05 -Gypsum 0.00 -4.60 -4.60 8.332e-04 8.929e-04 5.973e-05 -Halite 0.00 1.58 1.58 1.998e-01 2.051e-01 5.273e-03 +Glauberite 0.00 -5.35 -5.35 4.552e-03 4.508e-03 -4.353e-05 +Gypsum 0.00 -4.60 -4.60 8.495e-04 9.107e-04 6.112e-05 +Halite 0.00 1.58 1.58 1.998e-01 2.051e-01 5.274e-03 Hexahydrite -0.73 -2.29 -1.57 0.000e+00 0 0.000e+00 Kieserite -1.24 -1.51 -0.27 0.000e+00 0 0.000e+00 Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00 @@ -2454,86 +2469,87 @@ Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00 Elements Molality Moles Br 3.137e-02 4.401e-04 - C 3.151e-03 4.421e-05 - Ca 7.018e-03 9.847e-05 + C 3.837e-03 5.383e-05 + Ca 7.021e-03 9.850e-05 Cl 6.271e+00 8.798e-02 K 3.535e-01 4.960e-03 Mg 2.001e+00 2.807e-02 - Na 2.870e+00 4.027e-02 - S 3.810e-01 5.346e-03 + Na 2.871e+00 4.028e-02 + S 3.809e-01 5.344e-03 ----------------------------Description of solution---------------------------- - pH = 7.329 Charge balance + pH = 7.377 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 209114 - Density (g/cm³) = 1.23953 - Volume (L) = 0.01574 + Specific Conductance (µS/cm, 25°C) = 210567 + Density (g/cm³) = 1.24041 + Volume (L) = 0.01573 + Viscosity (mPa s) = 2.82291 Activity of water = 0.697 - Ionic strength (mol/kgw) = 9.535e+00 + Ionic strength (mol/kgw) = 9.534e+00 Mass of water (kg) = 1.403e-02 - Total alkalinity (eq/kg) = 6.608e-03 - Total CO2 (mol/kg) = 3.151e-03 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 8.016e-03 + Total CO2 (mol/kg) = 3.837e-03 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.18 - Iterations = 8 - Gamma iterations = 3 - Osmotic coefficient = 1.68161 + Iterations = 32 + Gamma iterations = 6 + Osmotic coefficient = 1.68139 Density of water = 0.99704 - Total H = 1.557562e+00 - Total O = 8.002988e-01 + Total H = 1.557491e+00 + Total O = 8.002848e-01 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.206e-06 1.505e-07 -5.656 -6.822 -1.166 9.17 - H+ 3.129e-09 4.687e-08 -8.505 -7.329 1.176 0.00 + OH- 2.461e-06 1.680e-07 -5.609 -6.775 -1.166 9.17 + H+ 2.804e-09 4.199e-08 -8.552 -7.377 1.175 0.00 H2O 5.551e+01 6.970e-01 1.744 -0.157 0.000 18.07 Br 3.137e-02 Br- 3.137e-02 3.679e-02 -1.503 -1.434 0.069 26.45 -C(4) 3.151e-03 - MgCO3 2.294e-03 2.294e-03 -2.639 -2.639 0.000 -17.09 - HCO3- 6.595e-04 7.289e-05 -3.181 -4.137 -0.957 43.39 - CO3-2 1.944e-04 7.120e-08 -3.711 -7.147 -3.436 13.15 +C(4) 3.837e-03 + MgCO3 2.856e-03 2.856e-03 -2.544 -2.544 0.000 -17.09 + HCO3- 7.360e-04 8.136e-05 -3.133 -4.090 -0.956 36.08 + CO3-2 2.420e-04 8.872e-08 -3.616 -7.052 -3.436 12.76 CO2 3.128e-06 1.076e-05 -5.505 -4.968 0.537 34.43 -Ca 7.018e-03 - Ca+2 7.018e-03 4.426e-02 -2.154 -1.354 0.800 -12.93 +Ca 7.021e-03 + Ca+2 7.021e-03 4.427e-02 -2.154 -1.354 0.800 -12.93 Cl 6.271e+00 Cl- 6.271e+00 4.433e+00 0.797 0.647 -0.151 20.54 K 3.535e-01 K+ 3.535e-01 3.865e-01 -0.452 -0.413 0.039 13.66 Mg 2.001e+00 - Mg+2 1.997e+00 3.802e+01 0.300 1.580 1.280 -16.26 - MgCO3 2.294e-03 2.294e-03 -2.639 -2.639 0.000 -17.09 - MgOH+ 9.692e-04 8.777e-04 -3.014 -3.057 -0.043 (0) -Na 2.870e+00 - Na+ 2.870e+00 8.608e+00 0.458 0.935 0.477 1.95 -S(6) 3.810e-01 - SO4-2 3.810e-01 1.167e-03 -0.419 -2.933 -2.514 29.42 - HSO4- 6.812e-09 5.210e-09 -8.167 -8.283 -0.116 42.34 + Mg+2 1.997e+00 3.799e+01 0.300 1.580 1.279 -16.26 + MgCO3 2.856e-03 2.856e-03 -2.544 -2.544 0.000 -17.09 + MgOH+ 1.081e-03 9.789e-04 -2.966 -3.009 -0.043 (0) +Na 2.871e+00 + Na+ 2.871e+00 8.608e+00 0.458 0.935 0.477 1.95 +S(6) 3.809e-01 + SO4-2 3.809e-01 1.167e-03 -0.419 -2.933 -2.514 27.46 + HSO4- 6.104e-09 4.667e-09 -8.214 -8.331 -0.117 42.34 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.04 -4.29 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -1.88 -3.76 -1.88 K2SO4 - Artinite 0.57 20.23 19.66 Mg2CO3(OH)2:3H2O + Artinite 0.76 20.42 19.66 Mg2CO3(OH)2:3H2O Bischofite -2.66 1.93 4.59 MgCl2:6H2O Bloedite -0.70 -3.04 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.18 -12.06 -10.88 Mg(OH)2 - Burkeite -6.63 -7.40 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -1.09 -11.97 -10.88 Mg(OH)2 + Burkeite -6.54 -7.31 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -2.26 2.17 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.01 -14.07 -17.08 CaMg(CO3)2 + Dolomite 3.21 -13.88 -17.09 CaMg(CO3)2 Epsomite -0.60 -2.45 -1.85 MgSO4:7H2O - Gaylussite -5.14 -14.56 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -4.95 -14.37 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.37 -6.17 -3.80 NaK3(SO4)2 Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 4.02 -25.35 -29.37 K2Ca5(SO4)6H2O @@ -2541,30 +2557,30 @@ S(6) 3.810e-01 H2O(g) -1.66 -0.16 1.50 H2O Halite 0.00 1.58 1.58 NaCl Hexahydrite -0.73 -2.29 -1.57 MgSO4:6H2O - Huntite 5.91 16.15 10.24 CaMg3(CO3)4 + Huntite 6.29 16.53 10.24 CaMg3(CO3)4 Kainite -1.40 -1.59 -0.19 KMgClSO4:3H2O - Kalicinite -4.95 -14.89 -9.94 KHCO3 + Kalicinite -4.90 -14.84 -9.94 KHCO3 Kieserite -1.24 -1.51 -0.27 MgSO4:H2O - Labile_S -1.06 -6.73 -5.67 Na4Ca(SO4)3:2H2O + Labile_S -1.05 -6.73 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -1.09 -1.98 -0.89 MgSO4:4H2O Leonite -1.76 -5.74 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.27 -5.57 -7.83 MgCO3 + Magnesite 2.36 -5.47 -7.83 MgCO3 MgCl2_2H2O -12.00 2.56 14.56 MgCl2:2H2O MgCl2_4H2O -4.73 2.25 6.98 MgCl2:4H2O Mirabilite -1.39 -2.63 -1.24 Na2SO4:10H2O - Misenite -57.00 -67.81 -10.81 K8H6(SO4)7 - Nahcolite -2.80 -13.54 -10.74 NaHCO3 - Natron -6.02 -6.85 -0.82 Na2CO3:10H2O - Nesquehonite -0.87 -6.04 -5.17 MgCO3:3H2O + Misenite -57.29 -68.10 -10.81 K8H6(SO4)7 + Nahcolite -2.75 -13.49 -10.74 NaHCO3 + Natron -5.92 -6.75 -0.82 Na2CO3:10H2O + Nesquehonite -0.78 -5.94 -5.17 MgCO3:3H2O Pentahydrite -0.85 -2.14 -1.28 MgSO4:5H2O - Pirssonite -4.86 -14.09 -9.23 Na2Ca(CO3)2:2H2O + Pirssonite -4.67 -13.90 -9.23 Na2Ca(CO3)2:2H2O Polyhalite -0.26 -14.00 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.81 -15.00 -5.19 Ca(OH)2 + Portlandite -9.71 -14.90 -5.19 Ca(OH)2 Schoenite -1.72 -6.05 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.67 0.23 0.90 KCl Syngenite -1.77 -8.20 -6.43 K2Ca(SO4)2:H2O Thenardite -0.76 -1.06 -0.30 Na2SO4 - Trona -7.75 -19.13 -11.38 Na3H(CO3)2:2H2O + Trona -7.61 -18.99 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2596,102 +2612,103 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.03 -4.28 -4.25 0.000e+00 0 0.000e+00 Bischofite -2.59 2.00 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 5.063e-07 -Calcite 0.00 -8.50 -8.50 3.337e-04 3.288e-04 -4.891e-06 -Carnallite -2.14 2.29 4.42 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 5.638e-07 +Calcite 0.00 -8.41 -8.41 3.238e-04 3.178e-04 -6.007e-06 +Carnallite -2.14 2.28 4.42 0.000e+00 0 0.000e+00 Epsomite -0.54 -2.39 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 4.516e-03 4.436e-03 -7.966e-05 -Gypsum 0.00 -4.60 -4.60 8.929e-04 9.902e-04 9.726e-05 -Halite 0.00 1.58 1.58 2.051e-01 2.103e-01 5.263e-03 +Glauberite 0.00 -5.35 -5.35 4.508e-03 4.428e-03 -8.034e-05 +Gypsum 0.00 -4.60 -4.60 9.107e-04 1.010e-03 9.904e-05 +Halite 0.00 1.58 1.58 2.051e-01 2.103e-01 5.264e-03 Hexahydrite -0.66 -2.23 -1.57 0.000e+00 0 0.000e+00 Kieserite -1.16 -1.43 -0.27 0.000e+00 0 0.000e+00 -Polyhalite -0.07 -13.82 -13.74 0.000e+00 0 0.000e+00 +Polyhalite -0.08 -13.82 -13.74 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Br 3.353e-02 4.401e-04 - C 3.703e-03 4.860e-05 - Ca 6.534e-03 8.577e-05 - Cl 6.302e+00 8.272e-02 + C 4.516e-03 5.928e-05 + Ca 6.537e-03 8.580e-05 + Cl 6.302e+00 8.271e-02 K 3.779e-01 4.960e-03 Mg 2.139e+00 2.807e-02 - Na 2.679e+00 3.516e-02 - S 4.120e-01 5.408e-03 + Na 2.680e+00 3.517e-02 + S 4.118e-01 5.405e-03 ----------------------------Description of solution---------------------------- - pH = 7.331 Charge balance + pH = 7.379 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 205505 - Density (g/cm³) = 1.24323 - Volume (L) = 0.01472 + Specific Conductance (µS/cm, 25°C) = 207036 + Density (g/cm³) = 1.24421 + Volume (L) = 0.01471 + Viscosity (mPa s) = 2.95651 Activity of water = 0.691 - Ionic strength (mol/kgw) = 9.804e+00 + Ionic strength (mol/kgw) = 9.803e+00 Mass of water (kg) = 1.313e-02 - Total alkalinity (eq/kg) = 7.809e-03 - Total CO2 (mol/kg) = 3.703e-03 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 9.483e-03 + Total CO2 (mol/kg) = 4.516e-03 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24 Iterations = 9 Gamma iterations = 3 - Osmotic coefficient = 1.71603 + Osmotic coefficient = 1.71576 Density of water = 0.99704 - Total H = 1.457173e+00 - Total O = 7.503662e-01 + Total H = 1.457095e+00 + Total O = 7.503501e-01 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.435e-06 1.498e-07 -5.613 -6.824 -1.211 9.50 - H+ 2.908e-09 4.669e-08 -8.536 -7.331 1.206 0.00 + OH- 2.717e-06 1.672e-07 -5.566 -6.777 -1.211 9.50 + H+ 2.606e-09 4.183e-08 -8.584 -7.379 1.205 0.00 H2O 5.551e+01 6.911e-01 1.744 -0.160 0.000 18.07 Br 3.353e-02 Br- 3.353e-02 4.033e-02 -1.475 -1.394 0.080 26.46 -C(4) 3.703e-03 - MgCO3 2.753e-03 2.753e-03 -2.560 -2.560 0.000 -17.09 - HCO3- 7.092e-04 7.256e-05 -3.149 -4.139 -0.990 43.88 - CO3-2 2.370e-04 7.116e-08 -3.625 -7.148 -3.523 13.47 +C(4) 4.516e-03 + MgCO3 3.427e-03 3.427e-03 -2.465 -2.465 0.000 -17.09 + HCO3- 7.913e-04 8.099e-05 -3.102 -4.092 -0.990 36.29 + CO3-2 2.950e-04 8.866e-08 -3.530 -7.052 -3.522 13.05 CO2 3.053e-06 1.076e-05 -5.515 -4.968 0.547 34.43 -Ca 6.534e-03 - Ca+2 6.534e-03 4.429e-02 -2.185 -1.354 0.831 -12.83 +Ca 6.537e-03 + Ca+2 6.537e-03 4.429e-02 -2.185 -1.354 0.831 -12.83 Cl 6.302e+00 Cl- 6.302e+00 4.507e+00 0.799 0.654 -0.146 20.57 K 3.779e-01 - K+ 3.779e-01 4.235e-01 -0.423 -0.373 0.049 13.77 + K+ 3.779e-01 4.234e-01 -0.423 -0.373 0.049 13.77 Mg 2.139e+00 - Mg+2 2.135e+00 4.566e+01 0.329 1.660 1.330 -16.14 - MgCO3 2.753e-03 2.753e-03 -2.560 -2.560 0.000 -17.09 - MgOH+ 1.117e-03 1.049e-03 -2.952 -2.979 -0.027 (0) -Na 2.679e+00 - Na+ 2.679e+00 8.466e+00 0.428 0.928 0.500 2.00 -S(6) 4.120e-01 - SO4-2 4.120e-01 1.186e-03 -0.385 -2.926 -2.541 29.62 - HSO4- 6.566e-09 5.275e-09 -8.183 -8.278 -0.095 42.36 + Mg+2 2.134e+00 4.561e+01 0.329 1.659 1.330 -16.14 + MgCO3 3.427e-03 3.427e-03 -2.465 -2.465 0.000 -17.09 + MgOH+ 1.246e-03 1.170e-03 -2.905 -2.932 -0.027 (0) +Na 2.680e+00 + Na+ 2.680e+00 8.467e+00 0.428 0.928 0.500 1.99 +S(6) 4.118e-01 + SO4-2 4.118e-01 1.186e-03 -0.385 -2.926 -2.541 27.62 + HSO4- 5.883e-09 4.725e-09 -8.230 -8.326 -0.095 42.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.03 -4.28 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -1.79 -3.67 -1.88 K2SO4 - Artinite 0.71 20.37 19.66 Mg2CO3(OH)2:3H2O + Artinite 0.90 20.56 19.66 Mg2CO3(OH)2:3H2O Bischofite -2.59 2.00 4.59 MgCl2:6H2O Bloedite -0.63 -2.98 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.11 -11.99 -10.88 Mg(OH)2 - Burkeite -6.66 -7.43 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 - Carnallite -2.14 2.29 4.42 KMgCl3:6H2O + Brucite -1.01 -11.89 -10.88 Mg(OH)2 + Burkeite -6.57 -7.34 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.14 2.28 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.09 -13.99 -17.08 CaMg(CO3)2 + Dolomite 3.29 -13.80 -17.09 CaMg(CO3)2 Epsomite -0.54 -2.39 -1.85 MgSO4:7H2O - Gaylussite -5.18 -14.60 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -4.98 -14.40 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.24 -6.04 -3.80 NaK3(SO4)2 Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 4.14 -25.23 -29.37 K2Ca5(SO4)6H2O @@ -2699,30 +2716,30 @@ S(6) 4.120e-01 H2O(g) -1.66 -0.16 1.50 H2O Halite 0.00 1.58 1.58 NaCl Hexahydrite -0.66 -2.23 -1.57 MgSO4:6H2O - Huntite 6.15 16.39 10.24 CaMg3(CO3)4 + Huntite 6.53 16.77 10.24 CaMg3(CO3)4 Kainite -1.27 -1.47 -0.19 KMgClSO4:3H2O - Kalicinite -4.91 -14.85 -9.94 KHCO3 + Kalicinite -4.86 -14.80 -9.94 KHCO3 Kieserite -1.16 -1.43 -0.27 MgSO4:H2O Labile_S -1.07 -6.74 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -1.02 -1.91 -0.89 MgSO4:4H2O Leonite -1.60 -5.58 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.35 -5.49 -7.83 MgCO3 + Magnesite 2.44 -5.39 -7.83 MgCO3 MgCl2_2H2O -11.91 2.65 14.56 MgCl2:2H2O MgCl2_4H2O -4.65 2.33 6.98 MgCl2:4H2O - Mirabilite -1.44 -2.68 -1.24 Na2SO4:10H2O - Misenite -56.65 -67.45 -10.81 K8H6(SO4)7 - Nahcolite -2.81 -13.55 -10.74 NaHCO3 - Natron -6.07 -6.90 -0.82 Na2CO3:10H2O - Nesquehonite -0.80 -5.97 -5.17 MgCO3:3H2O + Mirabilite -1.43 -2.67 -1.24 Na2SO4:10H2O + Misenite -56.93 -67.74 -10.81 K8H6(SO4)7 + Nahcolite -2.76 -13.50 -10.74 NaHCO3 + Natron -5.98 -6.80 -0.82 Na2CO3:10H2O + Nesquehonite -0.71 -5.87 -5.17 MgCO3:3H2O Pentahydrite -0.78 -2.07 -1.28 MgSO4:5H2O - Pirssonite -4.88 -14.11 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.07 -13.82 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.81 -15.00 -5.19 Ca(OH)2 + Pirssonite -4.69 -13.92 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.08 -13.82 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.72 -14.91 -5.19 Ca(OH)2 Schoenite -1.57 -5.90 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.62 0.28 0.90 KCl Syngenite -1.68 -8.11 -6.43 K2Ca(SO4)2:H2O Thenardite -0.77 -1.07 -0.30 Na2SO4 - Trona -7.78 -19.16 -11.38 Na3H(CO3)2:2H2O + Trona -7.64 -19.02 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2754,102 +2771,103 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.02 -4.27 -4.25 0.000e+00 0 0.000e+00 Bischofite -2.52 2.07 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.336e-07 -Calcite 0.00 -8.50 -8.50 3.288e-04 3.241e-04 -4.656e-06 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.836e-07 +Calcite 0.00 -8.41 -8.41 3.178e-04 3.121e-04 -5.742e-06 Carnallite -2.07 2.35 4.42 0.000e+00 0 0.000e+00 Epsomite -0.48 -2.33 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 4.436e-03 3.876e-03 -5.604e-04 -Gypsum 0.00 -4.60 -4.60 9.902e-04 1.015e-03 2.437e-05 -Halite 0.00 1.58 1.58 2.103e-01 2.160e-01 5.650e-03 +Glauberite 0.00 -5.35 -5.35 4.428e-03 3.869e-03 -5.587e-04 +Gypsum 0.00 -4.60 -4.60 1.010e-03 1.036e-03 2.671e-05 +Halite 0.00 1.58 1.58 2.103e-01 2.160e-01 5.648e-03 Hexahydrite -0.60 -2.17 -1.57 0.000e+00 0 0.000e+00 Kieserite -1.08 -1.35 -0.27 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 0.000e+00 2.761e-04 2.761e-04 +Polyhalite 0.00 -13.74 -13.74 0.000e+00 2.746e-04 2.746e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 3.603e-02 4.401e-04 - C 4.325e-03 5.282e-05 - Ca 6.074e-03 7.419e-05 - Cl 6.310e+00 7.707e-02 - K 3.609e-01 4.408e-03 - Mg 2.276e+00 2.779e-02 - Na 2.508e+00 3.063e-02 - S 4.421e-01 5.400e-03 + Br 3.604e-02 4.401e-04 + C 5.284e-03 6.454e-05 + Ca 6.077e-03 7.423e-05 + Cl 6.310e+00 7.706e-02 + K 3.611e-01 4.411e-03 + Mg 2.276e+00 2.780e-02 + Na 2.509e+00 3.064e-02 + S 4.419e-01 5.398e-03 ----------------------------Description of solution---------------------------- - pH = 7.331 Charge balance + pH = 7.379 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 200893 - Density (g/cm³) = 1.24627 - Volume (L) = 0.01369 + Specific Conductance (µS/cm, 25°C) = 202501 + Density (g/cm³) = 1.24735 + Volume (L) = 0.01368 + Viscosity (mPa s) = 3.09874 Activity of water = 0.686 Ionic strength (mol/kgw) = 1.005e+01 Mass of water (kg) = 1.221e-02 - Total alkalinity (eq/kg) = 9.154e-03 - Total CO2 (mol/kg) = 4.325e-03 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 1.113e-02 + Total CO2 (mol/kg) = 5.284e-03 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.32 - Iterations = 9 - Gamma iterations = 3 - Osmotic coefficient = 1.75342 + Iterations = 23 + Gamma iterations = 5 + Osmotic coefficient = 1.75312 Density of water = 0.99704 - Total H = 1.355971e+00 - Total O = 6.997460e-01 + Total H = 1.355889e+00 + Total O = 6.997319e-01 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.697e-06 1.487e-07 -5.569 -6.828 -1.259 9.80 - H+ 2.724e-09 4.668e-08 -8.565 -7.331 1.234 0.00 + OH- 3.009e-06 1.660e-07 -5.522 -6.780 -1.258 9.80 + H+ 2.441e-09 4.182e-08 -8.612 -7.379 1.234 0.00 H2O 5.551e+01 6.858e-01 1.744 -0.164 0.000 18.07 -Br 3.603e-02 - Br- 3.603e-02 4.433e-02 -1.443 -1.353 0.090 26.47 -C(4) 4.325e-03 - MgCO3 3.270e-03 3.270e-03 -2.485 -2.485 0.000 -17.09 - HCO3- 7.609e-04 7.202e-05 -3.119 -4.143 -1.024 44.32 - CO3-2 2.905e-04 7.065e-08 -3.537 -7.151 -3.614 13.75 - CO2 2.982e-06 1.076e-05 -5.525 -4.968 0.557 34.43 -Ca 6.074e-03 - Ca+2 6.074e-03 4.461e-02 -2.217 -1.351 0.866 -12.74 +Br 3.604e-02 + Br- 3.604e-02 4.433e-02 -1.443 -1.353 0.090 26.47 +C(4) 5.284e-03 + MgCO3 4.070e-03 4.070e-03 -2.390 -2.390 0.000 -17.09 + HCO3- 8.491e-04 8.039e-05 -3.071 -4.095 -1.024 36.48 + CO3-2 3.616e-04 8.803e-08 -3.442 -7.055 -3.614 13.31 + CO2 2.983e-06 1.076e-05 -5.525 -4.968 0.557 34.43 +Ca 6.077e-03 + Ca+2 6.077e-03 4.461e-02 -2.216 -1.351 0.866 -12.74 Cl 6.310e+00 Cl- 6.310e+00 4.561e+00 0.800 0.659 -0.141 20.60 -K 3.609e-01 - K+ 3.609e-01 4.154e-01 -0.443 -0.382 0.061 13.88 +K 3.611e-01 + K+ 3.611e-01 4.156e-01 -0.442 -0.381 0.061 13.88 Mg 2.276e+00 - Mg+2 2.271e+00 5.462e+01 0.356 1.737 1.381 -16.04 - MgCO3 3.270e-03 3.270e-03 -2.485 -2.485 0.000 -17.09 - MgOH+ 1.269e-03 1.246e-03 -2.896 -2.905 -0.008 (0) -Na 2.508e+00 - Na+ 2.508e+00 8.367e+00 0.399 0.923 0.523 2.04 -S(6) 4.421e-01 - SO4-2 4.421e-01 1.196e-03 -0.354 -2.922 -2.568 29.81 - HSO4- 6.296e-09 5.317e-09 -8.201 -8.274 -0.073 42.37 + Mg+2 2.270e+00 5.457e+01 0.356 1.737 1.381 -16.04 + MgCO3 4.070e-03 4.070e-03 -2.390 -2.390 0.000 -17.09 + MgOH+ 1.416e-03 1.389e-03 -2.849 -2.857 -0.008 (0) +Na 2.509e+00 + Na+ 2.509e+00 8.367e+00 0.399 0.923 0.523 2.04 +S(6) 4.419e-01 + SO4-2 4.419e-01 1.196e-03 -0.355 -2.922 -2.568 27.77 + HSO4- 5.641e-09 4.763e-09 -8.249 -8.322 -0.074 42.37 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.02 -4.27 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -1.81 -3.69 -1.88 K2SO4 - Artinite 0.85 20.51 19.66 Mg2CO3(OH)2:3H2O + Artinite 1.04 20.70 19.66 Mg2CO3(OH)2:3H2O Bischofite -2.52 2.07 4.59 MgCl2:6H2O Bloedite -0.57 -2.92 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.04 -11.92 -10.88 Mg(OH)2 - Burkeite -6.69 -7.46 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -0.94 -11.82 -10.88 Mg(OH)2 + Burkeite -6.59 -7.36 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -2.07 2.35 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.17 -13.91 -17.08 CaMg(CO3)2 + Dolomite 3.36 -13.72 -17.09 CaMg(CO3)2 Epsomite -0.48 -2.33 -1.85 MgSO4:7H2O - Gaylussite -5.21 -14.63 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -5.01 -14.44 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.26 -6.07 -3.80 NaK3(SO4)2 Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 4.15 -25.21 -29.37 K2Ca5(SO4)6H2O @@ -2857,30 +2875,30 @@ S(6) 4.421e-01 H2O(g) -1.67 -0.16 1.50 H2O Halite 0.00 1.58 1.58 NaCl Hexahydrite -0.60 -2.17 -1.57 MgSO4:6H2O - Huntite 6.37 16.61 10.24 CaMg3(CO3)4 + Huntite 6.75 17.00 10.24 CaMg3(CO3)4 Kainite -1.21 -1.40 -0.19 KMgClSO4:3H2O - Kalicinite -4.92 -14.86 -9.94 KHCO3 + Kalicinite -4.88 -14.82 -9.94 KHCO3 Kieserite -1.08 -1.35 -0.27 MgSO4:H2O Labile_S -1.08 -6.76 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -0.95 -1.84 -0.89 MgSO4:4H2O Leonite -1.55 -5.53 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.42 -5.41 -7.83 MgCO3 + Magnesite 2.52 -5.32 -7.83 MgCO3 MgCl2_2H2O -11.83 2.73 14.56 MgCl2:2H2O MgCl2_4H2O -4.58 2.40 6.98 MgCl2:4H2O Mirabilite -1.48 -2.72 -1.24 Na2SO4:10H2O - Misenite -56.69 -67.49 -10.81 K8H6(SO4)7 - Nahcolite -2.82 -13.56 -10.74 NaHCO3 - Natron -6.12 -6.94 -0.82 Na2CO3:10H2O - Nesquehonite -0.74 -5.90 -5.17 MgCO3:3H2O + Misenite -56.97 -67.78 -10.81 K8H6(SO4)7 + Nahcolite -2.77 -13.51 -10.74 NaHCO3 + Natron -6.02 -6.85 -0.82 Na2CO3:10H2O + Nesquehonite -0.64 -5.81 -5.17 MgCO3:3H2O Pentahydrite -0.72 -2.00 -1.28 MgSO4:5H2O - Pirssonite -4.90 -14.13 -9.23 Na2Ca(CO3)2:2H2O + Pirssonite -4.71 -13.94 -9.23 Na2Ca(CO3)2:2H2O Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.82 -15.01 -5.19 Ca(OH)2 + Portlandite -9.72 -14.91 -5.19 Ca(OH)2 Schoenite -1.53 -5.85 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.62 0.28 0.90 KCl Syngenite -1.69 -8.12 -6.43 K2Ca(SO4)2:H2O Thenardite -0.78 -1.08 -0.30 Na2SO4 - Trona -7.81 -19.19 -11.38 Na3H(CO3)2:2H2O + Trona -7.67 -19.05 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2912,133 +2930,134 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.01 -4.27 -4.25 0.000e+00 0 0.000e+00 Bischofite -2.45 2.14 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.151e-07 -Calcite 0.00 -8.50 -8.50 3.241e-04 3.190e-04 -5.120e-06 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.618e-07 +Calcite 0.00 -8.41 -8.41 3.121e-04 3.058e-04 -6.308e-06 Carnallite -2.05 2.38 4.42 0.000e+00 0 0.000e+00 Epsomite -0.42 -2.27 -1.85 0.000e+00 0 0.000e+00 -Glauberite -0.00 -5.35 -5.35 3.876e-03 3.045e-03 -8.309e-04 -Gypsum 0.00 -4.60 -4.60 1.015e-03 1.009e-03 -5.479e-06 -Halite 0.00 1.58 1.58 2.160e-01 2.218e-01 5.862e-03 +Glauberite -0.00 -5.35 -5.35 3.869e-03 3.038e-03 -8.316e-04 +Gypsum 0.00 -4.60 -4.60 1.036e-03 1.033e-03 -3.627e-06 +Halite 0.00 1.58 1.58 2.160e-01 2.218e-01 5.863e-03 Hexahydrite -0.54 -2.10 -1.57 0.000e+00 0 0.000e+00 Kieserite -1.00 -1.27 -0.27 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 2.761e-04 7.023e-04 4.262e-04 +Polyhalite 0.00 -13.74 -13.74 2.746e-04 7.008e-04 4.262e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 3.895e-02 4.401e-04 - C 5.092e-03 5.753e-05 - Ca 5.607e-03 6.335e-05 - Cl 6.302e+00 7.121e-02 - K 3.147e-01 3.555e-03 - Mg 2.422e+00 2.737e-02 - Na 2.340e+00 2.643e-02 - S 4.746e-01 5.362e-03 + Br 3.896e-02 4.401e-04 + C 6.230e-03 7.038e-05 + Ca 5.610e-03 6.338e-05 + Cl 6.302e+00 7.120e-02 + K 3.150e-01 3.558e-03 + Mg 2.423e+00 2.737e-02 + Na 2.341e+00 2.644e-02 + S 4.744e-01 5.360e-03 ----------------------------Description of solution---------------------------- - pH = 7.330 Charge balance + pH = 7.378 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 195304 - Density (g/cm³) = 1.24918 - Volume (L) = 0.01264 + Specific Conductance (µS/cm, 25°C) = 196990 + Density (g/cm³) = 1.25038 + Volume (L) = 0.01263 + Viscosity (mPa s) = 3.26247 Activity of water = 0.680 Ionic strength (mol/kgw) = 1.029e+01 Mass of water (kg) = 1.130e-02 - Total alkalinity (eq/kg) = 1.080e-02 - Total CO2 (mol/kg) = 5.092e-03 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 1.315e-02 + Total CO2 (mol/kg) = 6.230e-03 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.41 Iterations = 9 Gamma iterations = 3 - Osmotic coefficient = 1.79630 + Osmotic coefficient = 1.79594 Density of water = 0.99704 - Total H = 1.254288e+00 - Total O = 6.487695e-01 + Total H = 1.254199e+00 + Total O = 6.487531e-01 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.016e-06 1.472e-07 -5.521 -6.832 -1.312 10.11 - H+ 2.552e-09 4.678e-08 -8.593 -7.330 1.263 0.00 + OH- 3.364e-06 1.643e-07 -5.473 -6.784 -1.311 10.11 + H+ 2.287e-09 4.191e-08 -8.641 -7.378 1.263 0.00 H2O 5.551e+01 6.804e-01 1.744 -0.167 0.000 18.07 -Br 3.895e-02 - Br- 3.895e-02 4.901e-02 -1.409 -1.310 0.100 26.49 -C(4) 5.092e-03 - MgCO3 3.906e-03 3.906e-03 -2.408 -2.408 0.000 -17.09 - HCO3- 8.199e-04 7.129e-05 -3.086 -4.147 -1.061 44.76 - CO3-2 3.626e-04 6.977e-08 -3.441 -7.156 -3.716 14.03 - CO2 2.909e-06 1.076e-05 -5.536 -4.968 0.568 34.43 -Ca 5.607e-03 - Ca+2 5.607e-03 4.517e-02 -2.251 -1.345 0.906 -12.65 +Br 3.896e-02 + Br- 3.896e-02 4.901e-02 -1.409 -1.310 0.100 26.49 +C(4) 6.230e-03 + MgCO3 4.861e-03 4.861e-03 -2.313 -2.313 0.000 -17.09 + HCO3- 9.148e-04 7.958e-05 -3.039 -4.099 -1.061 36.67 + CO3-2 4.512e-04 8.693e-08 -3.346 -7.061 -3.715 13.57 + CO2 2.910e-06 1.076e-05 -5.536 -4.968 0.568 34.43 +Ca 5.610e-03 + Ca+2 5.610e-03 4.517e-02 -2.251 -1.345 0.906 -12.65 Cl 6.302e+00 - Cl- 6.302e+00 4.605e+00 0.800 0.663 -0.136 20.62 -K 3.147e-01 - K+ 3.147e-01 3.735e-01 -0.502 -0.428 0.074 13.98 -Mg 2.422e+00 - Mg+2 2.417e+00 6.607e+01 0.383 1.820 1.437 -15.94 - MgCO3 3.906e-03 3.906e-03 -2.408 -2.408 0.000 -17.09 - MgOH+ 1.442e-03 1.492e-03 -2.841 -2.826 0.015 (0) -Na 2.340e+00 - Na+ 2.340e+00 8.287e+00 0.369 0.918 0.549 2.08 -S(6) 4.746e-01 - SO4-2 4.746e-01 1.200e-03 -0.324 -2.921 -2.597 30.00 - HSO4- 6.001e-09 5.347e-09 -8.222 -8.272 -0.050 42.39 + Cl- 6.302e+00 4.605e+00 0.799 0.663 -0.136 20.62 +K 3.150e-01 + K+ 3.150e-01 3.737e-01 -0.502 -0.427 0.074 13.98 +Mg 2.423e+00 + Mg+2 2.416e+00 6.598e+01 0.383 1.819 1.436 -15.94 + MgCO3 4.861e-03 4.861e-03 -2.313 -2.313 0.000 -17.09 + MgOH+ 1.608e-03 1.663e-03 -2.794 -2.779 0.014 (0) +Na 2.341e+00 + Na+ 2.341e+00 8.287e+00 0.369 0.918 0.549 2.08 +S(6) 4.744e-01 + SO4-2 4.744e-01 1.200e-03 -0.324 -2.921 -2.597 27.91 + HSO4- 5.377e-09 4.790e-09 -8.269 -8.320 -0.050 42.39 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.01 -4.27 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -1.90 -3.78 -1.88 K2SO4 - Artinite 0.99 20.65 19.66 Mg2CO3(OH)2:3H2O + Artinite 1.18 20.84 19.66 Mg2CO3(OH)2:3H2O Bischofite -2.45 2.14 4.59 MgCl2:6H2O Bloedite -0.51 -2.85 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.96 -11.84 -10.88 Mg(OH)2 - Burkeite -6.72 -7.49 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -0.87 -11.75 -10.88 Mg(OH)2 + Burkeite -6.62 -7.39 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -2.05 2.38 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.25 -13.84 -17.08 CaMg(CO3)2 + Dolomite 3.44 -13.65 -17.09 CaMg(CO3)2 Epsomite -0.42 -2.27 -1.85 MgSO4:7H2O - Gaylussite -5.24 -14.66 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -5.05 -14.47 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.40 -6.21 -3.80 NaK3(SO4)2 Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 - Goergeyite 4.09 -25.27 -29.37 K2Ca5(SO4)6H2O + Goergeyite 4.10 -25.27 -29.37 K2Ca5(SO4)6H2O Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.67 -0.17 1.50 H2O Halite 0.00 1.58 1.58 NaCl Hexahydrite -0.54 -2.10 -1.57 MgSO4:6H2O - Huntite 6.60 16.85 10.24 CaMg3(CO3)4 + Huntite 6.98 17.23 10.24 CaMg3(CO3)4 Kainite -1.17 -1.37 -0.19 KMgClSO4:3H2O - Kalicinite -4.97 -14.91 -9.94 KHCO3 + Kalicinite -4.93 -14.87 -9.94 KHCO3 Kieserite -1.00 -1.27 -0.27 MgSO4:H2O Labile_S -1.10 -6.77 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -0.88 -1.77 -0.89 MgSO4:4H2O Leonite -1.57 -5.55 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.50 -5.34 -7.83 MgCO3 - MgCl2_2H2O -11.74 2.81 14.56 MgCl2:2H2O + Magnesite 2.59 -5.24 -7.83 MgCO3 + MgCl2_2H2O -11.75 2.81 14.56 MgCl2:2H2O MgCl2_4H2O -4.50 2.48 6.98 MgCl2:4H2O Mirabilite -1.52 -2.76 -1.24 Na2SO4:10H2O - Misenite -57.04 -67.85 -10.81 K8H6(SO4)7 - Nahcolite -2.83 -13.57 -10.74 NaHCO3 - Natron -6.17 -6.99 -0.82 Na2CO3:10H2O - Nesquehonite -0.67 -5.84 -5.17 MgCO3:3H2O + Misenite -57.33 -68.13 -10.81 K8H6(SO4)7 + Nahcolite -2.78 -13.52 -10.74 NaHCO3 + Natron -6.07 -6.90 -0.82 Na2CO3:10H2O + Nesquehonite -0.58 -5.74 -5.17 MgCO3:3H2O Pentahydrite -0.65 -1.94 -1.28 MgSO4:5H2O - Pirssonite -4.92 -14.16 -9.23 Na2Ca(CO3)2:2H2O + Pirssonite -4.73 -13.96 -9.23 Na2Ca(CO3)2:2H2O Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.82 -15.01 -5.19 Ca(OH)2 + Portlandite -9.72 -14.91 -5.19 Ca(OH)2 Schoenite -1.55 -5.88 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.67 0.24 0.90 KCl Syngenite -1.78 -8.21 -6.43 K2Ca(SO4)2:H2O Thenardite -0.78 -1.08 -0.30 Na2SO4 - Trona -7.84 -19.22 -11.38 Na3H(CO3)2:2H2O + Trona -7.69 -19.08 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3070,133 +3089,134 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.01 -4.26 -4.25 0.000e+00 0 0.000e+00 Bischofite -2.40 2.19 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.030e-07 -Calcite 0.00 -8.50 -8.50 3.190e-04 3.149e-04 -4.125e-06 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.369e-07 +Calcite 0.00 -8.41 -8.41 3.058e-04 3.007e-04 -5.076e-06 Carnallite -2.03 2.40 4.42 0.000e+00 0 0.000e+00 Epsomite -0.38 -2.23 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 3.045e-03 2.548e-03 -4.971e-04 -Gypsum 0.00 -4.60 -4.60 1.009e-03 1.033e-03 2.420e-05 -Halite 0.00 1.58 1.58 2.218e-01 2.253e-01 3.498e-03 +Glauberite -0.00 -5.35 -5.35 3.038e-03 2.540e-03 -4.976e-04 +Gypsum 0.00 -4.60 -4.60 1.033e-03 1.058e-03 2.566e-05 +Halite 0.00 1.58 1.58 2.218e-01 2.253e-01 3.499e-03 Hexahydrite -0.49 -2.06 -1.57 0.000e+00 0 0.000e+00 -Kieserite -0.94 -1.21 -0.27 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 7.023e-04 9.440e-04 2.417e-04 +Kieserite -0.95 -1.21 -0.27 0.000e+00 0 0.000e+00 +Polyhalite 0.00 -13.74 -13.74 7.008e-04 9.425e-04 2.417e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles Br 4.095e-02 4.401e-04 - C 5.708e-03 6.135e-05 - Ca 5.301e-03 5.698e-05 - Cl 6.299e+00 6.771e-02 - K 2.858e-01 3.072e-03 + C 6.990e-03 7.512e-05 + Ca 5.305e-03 5.701e-05 + Cl 6.299e+00 6.770e-02 + K 2.861e-01 3.075e-03 Mg 2.524e+00 2.713e-02 - Na 2.226e+00 2.393e-02 - S 4.992e-01 5.366e-03 + Na 2.227e+00 2.394e-02 + S 4.989e-01 5.362e-03 ----------------------------Description of solution---------------------------- - pH = 7.329 Charge balance + pH = 7.377 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 191562 - Density (g/cm³) = 1.25141 - Volume (L) = 0.01201 + Specific Conductance (µS/cm, 25°C) = 193305 + Density (g/cm³) = 1.25269 + Volume (L) = 0.01200 + Viscosity (mPa s) = 3.38595 Activity of water = 0.676 Ionic strength (mol/kgw) = 1.047e+01 Mass of water (kg) = 1.075e-02 - Total alkalinity (eq/kg) = 1.212e-02 - Total CO2 (mol/kg) = 5.708e-03 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 1.477e-02 + Total CO2 (mol/kg) = 6.990e-03 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.47 Iterations = 8 Gamma iterations = 3 - Osmotic coefficient = 1.82649 + Osmotic coefficient = 1.82606 Density of water = 0.99704 - Total H = 1.193225e+00 - Total O = 6.182624e-01 + Total H = 1.193130e+00 + Total O = 6.182440e-01 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.254e-06 1.461e-07 -5.488 -6.835 -1.348 10.33 - H+ 2.434e-09 4.686e-08 -8.614 -7.329 1.284 0.00 + OH- 3.630e-06 1.631e-07 -5.440 -6.788 -1.347 10.33 + H+ 2.182e-09 4.198e-08 -8.661 -7.377 1.284 0.00 H2O 5.551e+01 6.764e-01 1.744 -0.170 0.000 18.07 Br 4.095e-02 - Br- 4.095e-02 5.233e-02 -1.388 -1.281 0.107 26.49 -C(4) 5.708e-03 - MgCO3 4.418e-03 4.418e-03 -2.355 -2.355 0.000 -17.09 - HCO3- 8.652e-04 7.076e-05 -3.063 -4.150 -1.087 45.09 - CO3-2 4.216e-04 6.915e-08 -3.375 -7.160 -3.785 14.24 - CO2 2.856e-06 1.076e-05 -5.544 -4.968 0.576 34.43 -Ca 5.301e-03 - Ca+2 5.301e-03 4.558e-02 -2.276 -1.341 0.934 -12.59 + Br- 4.095e-02 5.233e-02 -1.388 -1.281 0.106 26.49 +C(4) 6.990e-03 + MgCO3 5.497e-03 5.497e-03 -2.260 -2.260 0.000 -17.09 + HCO3- 9.652e-04 7.899e-05 -3.015 -4.102 -1.087 36.81 + CO3-2 5.245e-04 8.616e-08 -3.280 -7.065 -3.784 13.76 + CO2 2.857e-06 1.076e-05 -5.544 -4.968 0.576 34.43 +Ca 5.305e-03 + Ca+2 5.305e-03 4.558e-02 -2.275 -1.341 0.934 -12.59 Cl 6.299e+00 Cl- 6.299e+00 4.639e+00 0.799 0.666 -0.133 20.64 -K 2.858e-01 - K+ 2.858e-01 3.465e-01 -0.544 -0.460 0.084 14.06 +K 2.861e-01 + K+ 2.861e-01 3.468e-01 -0.543 -0.460 0.084 14.06 Mg 2.524e+00 - Mg+2 2.518e+00 7.540e+01 0.401 1.877 1.476 -15.86 - MgCO3 4.418e-03 4.418e-03 -2.355 -2.355 0.000 -17.09 - MgOH+ 1.575e-03 1.690e-03 -2.803 -2.772 0.030 (0) -Na 2.226e+00 - Na+ 2.226e+00 8.226e+00 0.348 0.915 0.568 2.11 -S(6) 4.992e-01 - SO4-2 4.992e-01 1.203e-03 -0.302 -2.920 -2.618 30.13 - HSO4- 5.815e-09 5.370e-09 -8.235 -8.270 -0.035 42.40 + Mg+2 2.517e+00 7.529e+01 0.401 1.877 1.476 -15.86 + MgCO3 5.497e-03 5.497e-03 -2.260 -2.260 0.000 -17.09 + MgOH+ 1.756e-03 1.883e-03 -2.755 -2.725 0.030 (0) +Na 2.227e+00 + Na+ 2.227e+00 8.227e+00 0.348 0.915 0.567 2.11 +S(6) 4.989e-01 + SO4-2 4.989e-01 1.203e-03 -0.302 -2.920 -2.618 28.02 + HSO4- 5.210e-09 4.811e-09 -8.283 -8.318 -0.035 42.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.01 -4.26 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -1.96 -3.84 -1.88 K2SO4 - Artinite 1.08 20.74 19.66 Mg2CO3(OH)2:3H2O + Artinite 1.27 20.93 19.66 Mg2CO3(OH)2:3H2O Bischofite -2.40 2.19 4.59 MgCl2:6H2O Bloedite -0.46 -2.81 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.91 -11.79 -10.88 Mg(OH)2 - Burkeite -6.74 -7.51 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -0.82 -11.70 -10.88 Mg(OH)2 + Burkeite -6.64 -7.41 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -2.03 2.40 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.30 -13.78 -17.08 CaMg(CO3)2 + Dolomite 3.49 -13.59 -17.09 CaMg(CO3)2 Epsomite -0.38 -2.23 -1.85 MgSO4:7H2O - Gaylussite -5.26 -14.68 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -5.07 -14.49 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.50 -6.30 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 4.05 -25.31 -29.37 K2Ca5(SO4)6H2O Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.67 -0.17 1.50 H2O Halite 0.00 1.58 1.58 NaCl Hexahydrite -0.49 -2.06 -1.57 MgSO4:6H2O - Huntite 6.76 17.01 10.24 CaMg3(CO3)4 + Huntite 7.15 17.39 10.24 CaMg3(CO3)4 Kainite -1.15 -1.35 -0.19 KMgClSO4:3H2O - Kalicinite -5.01 -14.95 -9.94 KHCO3 - Kieserite -0.94 -1.21 -0.27 MgSO4:H2O + Kalicinite -4.96 -14.90 -9.94 KHCO3 + Kieserite -0.95 -1.21 -0.27 MgSO4:H2O Labile_S -1.11 -6.78 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.83 -1.72 -0.89 MgSO4:4H2O + Leonhardite -0.84 -1.72 -0.89 MgSO4:4H2O Leonite -1.58 -5.56 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.55 -5.28 -7.83 MgCO3 + Magnesite 2.65 -5.19 -7.83 MgCO3 MgCl2_2H2O -11.69 2.87 14.56 MgCl2:2H2O MgCl2_4H2O -4.45 2.53 6.98 MgCl2:4H2O Mirabilite -1.55 -2.79 -1.24 Na2SO4:10H2O - Misenite -57.29 -68.10 -10.81 K8H6(SO4)7 - Nahcolite -2.83 -13.57 -10.74 NaHCO3 - Natron -6.20 -7.03 -0.82 Na2CO3:10H2O - Nesquehonite -0.63 -5.79 -5.17 MgCO3:3H2O + Misenite -57.57 -68.38 -10.81 K8H6(SO4)7 + Nahcolite -2.78 -13.53 -10.74 NaHCO3 + Natron -6.11 -6.93 -0.82 Na2CO3:10H2O + Nesquehonite -0.53 -5.70 -5.17 MgCO3:3H2O Pentahydrite -0.61 -1.89 -1.28 MgSO4:5H2O - Pirssonite -4.94 -14.17 -9.23 Na2Ca(CO3)2:2H2O + Pirssonite -4.75 -13.98 -9.23 Na2Ca(CO3)2:2H2O Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.82 -15.01 -5.19 Ca(OH)2 + Portlandite -9.73 -14.92 -5.19 Ca(OH)2 Schoenite -1.57 -5.90 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.70 0.21 0.90 KCl + Sylvite -0.69 0.21 0.90 KCl Syngenite -1.84 -8.27 -6.43 K2Ca(SO4)2:H2O Thenardite -0.79 -1.09 -0.30 Na2SO4 - Trona -7.86 -19.24 -11.38 Na3H(CO3)2:2H2O + Trona -7.72 -19.10 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3227,103 +3247,104 @@ Reaction 1. Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.00 -4.25 -4.25 0.000e+00 0 0.000e+00 -Bischofite -2.35 2.25 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.579e-07 -Calcite 0.00 -8.50 -8.50 3.149e-04 3.096e-04 -5.250e-06 +Bischofite -2.35 2.24 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.978e-07 +Calcite 0.00 -8.41 -8.41 3.007e-04 2.942e-04 -6.456e-06 Carnallite -2.01 2.42 4.42 0.000e+00 0 0.000e+00 Epsomite -0.34 -2.19 -1.85 0.000e+00 0 0.000e+00 -Glauberite -0.00 -5.35 -5.35 2.548e-03 2.049e-03 -4.992e-04 -Gypsum 0.00 -4.60 -4.60 1.033e-03 1.085e-03 5.149e-05 +Glauberite -0.00 -5.35 -5.35 2.540e-03 2.040e-03 -4.999e-04 +Gypsum 0.00 -4.60 -4.60 1.058e-03 1.112e-03 5.332e-05 Halite 0.00 1.58 1.58 2.253e-01 2.288e-01 3.484e-03 Hexahydrite -0.45 -2.01 -1.57 0.000e+00 0 0.000e+00 Kieserite -0.88 -1.15 -0.27 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 9.440e-04 1.174e-03 2.296e-04 +Polyhalite -0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles Br 4.316e-02 4.401e-04 - C 6.496e-03 6.624e-05 - Ca 4.976e-03 5.074e-05 + C 7.961e-03 8.118e-05 + Ca 4.980e-03 5.078e-05 Cl 6.298e+00 6.422e-02 - K 2.562e-01 2.613e-03 + K 2.565e-01 2.616e-03 Mg 2.638e+00 2.690e-02 - Na 2.103e+00 2.144e-02 - S 5.289e-01 5.394e-03 + Na 2.104e+00 2.146e-02 + S 5.286e-01 5.390e-03 ----------------------------Description of solution---------------------------- - pH = 7.329 Charge balance + pH = 7.376 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 187477 - Density (g/cm³) = 1.25413 - Volume (L) = 0.01139 + Specific Conductance (µS/cm, 25°C) = 189287 + Density (g/cm³) = 1.25552 + Volume (L) = 0.01138 + Viscosity (mPa s) = 3.53535 Activity of water = 0.672 Ionic strength (mol/kgw) = 1.068e+01 Mass of water (kg) = 1.020e-02 - Total alkalinity (eq/kg) = 1.381e-02 - Total CO2 (mol/kg) = 6.496e-03 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 1.683e-02 + Total CO2 (mol/kg) = 7.961e-03 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.54 Iterations = 8 Gamma iterations = 3 - Osmotic coefficient = 1.86079 + Osmotic coefficient = 1.86030 Density of water = 0.99704 - Total H = 1.132100e+00 - Total O = 5.878292e-01 + Total H = 1.131998e+00 + Total O = 5.878084e-01 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.539e-06 1.448e-07 -5.451 -6.839 -1.388 10.59 - H+ 2.303e-09 4.693e-08 -8.638 -7.329 1.309 0.00 + OH- 3.946e-06 1.617e-07 -5.404 -6.791 -1.388 10.59 + H+ 2.065e-09 4.205e-08 -8.685 -7.376 1.309 0.00 H2O 5.551e+01 6.717e-01 1.744 -0.173 0.000 18.07 Br 4.316e-02 Br- 4.316e-02 5.613e-02 -1.365 -1.251 0.114 26.50 -C(4) 6.496e-03 - MgCO3 5.074e-03 5.074e-03 -2.295 -2.295 0.000 -17.09 - HCO3- 9.208e-04 7.015e-05 -3.036 -4.154 -1.118 45.46 - CO3-2 4.977e-04 6.844e-08 -3.303 -7.165 -3.862 14.48 - CO2 2.795e-06 1.076e-05 -5.554 -4.968 0.585 34.43 -Ca 4.976e-03 - Ca+2 4.976e-03 4.605e-02 -2.303 -1.337 0.966 -12.51 +C(4) 7.961e-03 + MgCO3 6.312e-03 6.312e-03 -2.200 -2.200 0.000 -17.09 + HCO3- 1.027e-03 7.831e-05 -2.988 -4.106 -1.118 36.97 + CO3-2 6.191e-04 8.527e-08 -3.208 -7.069 -3.861 13.98 + CO2 2.796e-06 1.076e-05 -5.553 -4.968 0.585 34.43 +Ca 4.980e-03 + Ca+2 4.980e-03 4.605e-02 -2.303 -1.337 0.966 -12.51 Cl 6.298e+00 Cl- 6.298e+00 4.680e+00 0.799 0.670 -0.129 20.66 -K 2.562e-01 - K+ 2.562e-01 3.182e-01 -0.591 -0.497 0.094 14.15 +K 2.565e-01 + K+ 2.565e-01 3.185e-01 -0.591 -0.497 0.094 14.15 Mg 2.638e+00 - Mg+2 2.631e+00 8.750e+01 0.420 1.942 1.522 -15.77 - MgCO3 5.074e-03 5.074e-03 -2.295 -2.295 0.000 -17.09 - MgOH+ 1.739e-03 1.944e-03 -2.760 -2.711 0.048 (0) -Na 2.103e+00 - Na+ 2.103e+00 8.153e+00 0.323 0.911 0.589 2.15 -S(6) 5.289e-01 - SO4-2 5.289e-01 1.208e-03 -0.277 -2.918 -2.641 30.29 - HSO4- 5.622e-09 5.399e-09 -8.250 -8.268 -0.018 42.41 + Mg+2 2.630e+00 8.735e+01 0.420 1.941 1.521 -15.77 + MgCO3 6.312e-03 6.312e-03 -2.200 -2.200 0.000 -17.09 + MgOH+ 1.939e-03 2.166e-03 -2.713 -2.664 0.048 (0) +Na 2.104e+00 + Na+ 2.104e+00 8.154e+00 0.323 0.911 0.588 2.15 +S(6) 5.286e-01 + SO4-2 5.286e-01 1.207e-03 -0.277 -2.918 -2.641 28.14 + HSO4- 5.038e-09 4.837e-09 -8.298 -8.315 -0.018 42.41 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.00 -4.25 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -2.03 -3.91 -1.88 K2SO4 - Artinite 1.19 20.85 19.66 Mg2CO3(OH)2:3H2O - Bischofite -2.35 2.25 4.59 MgCl2:6H2O + Artinite 1.38 21.04 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.35 2.24 4.59 MgCl2:6H2O Bloedite -0.42 -2.76 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.86 -11.74 -10.88 Mg(OH)2 - Burkeite -6.76 -7.53 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -0.76 -11.64 -10.88 Mg(OH)2 + Burkeite -6.67 -7.44 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -2.01 2.42 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.36 -13.72 -17.08 CaMg(CO3)2 + Dolomite 3.55 -13.53 -17.09 CaMg(CO3)2 Epsomite -0.34 -2.19 -1.85 MgSO4:7H2O - Gaylussite -5.29 -14.71 -9.42 CaNa2(CO3)2:5H2O + Gaylussite -5.10 -14.52 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.61 -6.42 -3.80 NaK3(SO4)2 Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 4.01 -25.36 -29.37 K2Ca5(SO4)6H2O @@ -3331,30 +3352,30 @@ S(6) 5.289e-01 H2O(g) -1.68 -0.17 1.50 H2O Halite 0.00 1.58 1.58 NaCl Hexahydrite -0.45 -2.01 -1.57 MgSO4:6H2O - Huntite 6.95 17.19 10.24 CaMg3(CO3)4 + Huntite 7.33 17.57 10.24 CaMg3(CO3)4 Kainite -1.13 -1.32 -0.19 KMgClSO4:3H2O - Kalicinite -5.05 -14.99 -9.94 KHCO3 + Kalicinite -5.00 -14.94 -9.94 KHCO3 Kieserite -0.88 -1.15 -0.27 MgSO4:H2O Labile_S -1.12 -6.79 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -0.78 -1.67 -0.89 MgSO4:4H2O Leonite -1.60 -5.58 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.61 -5.22 -7.83 MgCO3 + Magnesite 2.71 -5.13 -7.83 MgCO3 MgCl2_2H2O -11.62 2.94 14.56 MgCl2:2H2O MgCl2_4H2O -4.39 2.59 6.98 MgCl2:4H2O Mirabilite -1.58 -2.82 -1.24 Na2SO4:10H2O - Misenite -57.57 -68.38 -10.81 K8H6(SO4)7 - Nahcolite -2.84 -13.58 -10.74 NaHCO3 - Natron -6.25 -7.07 -0.82 Na2CO3:10H2O - Nesquehonite -0.57 -5.74 -5.17 MgCO3:3H2O + Misenite -57.85 -68.66 -10.81 K8H6(SO4)7 + Nahcolite -2.79 -13.53 -10.74 NaHCO3 + Natron -6.15 -6.97 -0.82 Na2CO3:10H2O + Nesquehonite -0.48 -5.65 -5.17 MgCO3:3H2O Pentahydrite -0.56 -1.84 -1.28 MgSO4:5H2O - Pirssonite -4.96 -14.19 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.82 -15.01 -5.19 Ca(OH)2 + Pirssonite -4.76 -14.00 -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 -1.60 -5.93 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.73 0.17 0.90 KCl Syngenite -1.91 -8.34 -6.43 K2Ca(SO4)2:H2O Thenardite -0.80 -1.10 -0.30 Na2SO4 - Trona -7.89 -19.27 -11.38 Na3H(CO3)2:2H2O + Trona -7.74 -19.13 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3384,135 +3405,136 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.25 -4.25 0.000e+00 1.200e-03 1.200e-03 +Anhydrite 0.00 -4.25 -4.25 0.000e+00 1.228e-03 1.228e-03 Bischofite -2.29 2.30 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.124e-07 -Calcite 0.00 -8.50 -8.50 3.096e-04 3.026e-04 -7.062e-06 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.567e-07 +Calcite 0.00 -8.41 -8.41 2.942e-04 2.856e-04 -8.634e-06 Carnallite -1.98 2.44 4.42 0.000e+00 0 0.000e+00 Epsomite -0.29 -2.14 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 2.049e-03 1.552e-03 -4.966e-04 -Gypsum -0.00 -4.60 -4.60 1.085e-03 0 -1.085e-03 -Halite 0.00 1.58 1.58 2.288e-01 2.321e-01 3.242e-03 -Hexahydrite -0.39 -1.96 -1.57 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 2.040e-03 1.544e-03 -4.957e-04 +Gypsum -0.00 -4.60 -4.60 1.112e-03 0 -1.112e-03 +Halite 0.00 1.58 1.58 2.288e-01 2.321e-01 3.235e-03 +Hexahydrite -0.40 -1.96 -1.57 0.000e+00 0 0.000e+00 Kieserite -0.81 -1.08 -0.27 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 1.174e-03 1.371e-03 1.973e-04 +Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles Br 4.542e-02 4.401e-04 - C 7.523e-03 7.289e-05 - Ca 4.611e-03 4.468e-05 + C 9.222e-03 8.936e-05 + Ca 4.617e-03 4.474e-05 Cl 6.294e+00 6.098e-02 - K 2.289e-01 2.218e-03 + K 2.293e-01 2.222e-03 Mg 2.756e+00 2.670e-02 - Na 1.981e+00 1.920e-02 - S 5.659e-01 5.483e-03 + Na 1.983e+00 1.921e-02 + S 5.653e-01 5.478e-03 ----------------------------Description of solution---------------------------- - pH = 7.331 Charge balance + pH = 7.378 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 183236 - Density (g/cm³) = 1.25741 - Volume (L) = 0.01081 - Activity of water = 0.666 + Specific Conductance (µS/cm, 25°C) = 185142 + Density (g/cm³) = 1.25892 + Volume (L) = 0.01080 + Viscosity (mPa s) = 3.70710 + Activity of water = 0.667 Ionic strength (mol/kgw) = 1.091e+01 Mass of water (kg) = 9.689e-03 - Total alkalinity (eq/kg) = 1.599e-02 - Total CO2 (mol/kg) = 7.523e-03 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 1.950e-02 + Total CO2 (mol/kg) = 9.222e-03 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.60 - Iterations = 10 + Iterations = 13 Gamma iterations = 4 - Osmotic coefficient = 1.89626 + Osmotic coefficient = 1.89560 Density of water = 0.99704 - Total H = 1.075650e+00 - Total O = 5.599801e-01 + Total H = 1.075657e+00 + Total O = 5.600119e-01 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.878e-06 1.445e-07 -5.411 -6.840 -1.429 10.86 - H+ 2.157e-09 4.669e-08 -8.666 -7.331 1.335 0.00 + OH- 4.322e-06 1.613e-07 -5.364 -6.792 -1.428 10.86 + H+ 1.934e-09 4.184e-08 -8.713 -7.378 1.335 0.00 H2O 5.551e+01 6.665e-01 1.744 -0.176 0.000 18.07 Br 4.542e-02 - Br- 4.542e-02 6.020e-02 -1.343 -1.220 0.122 26.51 -C(4) 7.523e-03 - MgCO3 5.931e-03 5.931e-03 -2.227 -2.227 0.000 -17.09 - HCO3- 9.926e-04 6.997e-05 -3.003 -4.155 -1.152 45.86 - CO3-2 5.965e-04 6.862e-08 -3.224 -7.164 -3.939 14.73 - CO2 2.727e-06 1.076e-05 -5.564 -4.968 0.596 34.43 -Ca 4.611e-03 - Ca+2 4.611e-03 4.593e-02 -2.336 -1.338 0.998 -12.42 + Br- 4.542e-02 6.019e-02 -1.343 -1.220 0.122 26.51 +C(4) 9.222e-03 + MgCO3 7.372e-03 7.372e-03 -2.132 -2.132 0.000 -17.09 + HCO3- 1.107e-03 7.810e-05 -2.956 -4.107 -1.151 37.14 + CO3-2 7.413e-04 8.547e-08 -3.130 -7.068 -3.938 14.21 + CO2 2.728e-06 1.076e-05 -5.564 -4.968 0.596 34.43 +Ca 4.617e-03 + Ca+2 4.617e-03 4.595e-02 -2.336 -1.338 0.998 -12.43 Cl 6.294e+00 - Cl- 6.294e+00 4.725e+00 0.799 0.674 -0.125 20.69 -K 2.289e-01 - K+ 2.289e-01 2.914e-01 -0.640 -0.535 0.105 14.25 + Cl- 6.294e+00 4.724e+00 0.799 0.674 -0.125 20.69 +K 2.293e-01 + K+ 2.293e-01 2.918e-01 -0.640 -0.535 0.105 14.24 Mg 2.756e+00 - Mg+2 2.748e+00 1.020e+02 0.439 2.009 1.570 -15.68 - MgCO3 5.931e-03 5.931e-03 -2.227 -2.227 0.000 -17.09 - MgOH+ 1.938e-03 2.260e-03 -2.713 -2.646 0.067 (0) -Na 1.981e+00 - Na+ 1.981e+00 8.076e+00 0.297 0.907 0.610 2.18 -S(6) 5.659e-01 - SO4-2 5.659e-01 1.221e-03 -0.247 -2.913 -2.666 30.45 - HSO4- 5.439e-09 5.430e-09 -8.264 -8.265 -0.001 42.42 + Mg+2 2.746e+00 1.018e+02 0.439 2.008 1.569 -15.68 + MgCO3 7.372e-03 7.372e-03 -2.132 -2.132 0.000 -17.09 + MgOH+ 2.160e-03 2.517e-03 -2.666 -2.599 0.067 (0) +Na 1.983e+00 + Na+ 1.983e+00 8.077e+00 0.297 0.907 0.610 2.18 +S(6) 5.653e-01 + SO4-2 5.653e-01 1.220e-03 -0.248 -2.913 -2.666 28.27 + HSO4- 4.875e-09 4.864e-09 -8.312 -8.313 -0.001 42.42 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite 0.00 -4.25 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -2.10 -3.98 -1.88 K2SO4 - Artinite 1.31 20.97 19.66 Mg2CO3(OH)2:3H2O + Artinite 1.50 21.16 19.66 Mg2CO3(OH)2:3H2O Bischofite -2.29 2.30 4.59 MgCl2:6H2O Bloedite -0.36 -2.71 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.79 -11.67 -10.88 Mg(OH)2 - Burkeite -6.78 -7.55 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -0.70 -11.58 -10.88 Mg(OH)2 + Burkeite -6.68 -7.45 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -1.98 2.44 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.43 -13.66 -17.08 CaMg(CO3)2 + Dolomite 3.62 -13.47 -17.09 CaMg(CO3)2 Epsomite -0.29 -2.14 -1.85 MgSO4:7H2O - Gaylussite -5.31 -14.73 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.72 -6.53 -3.80 NaK3(SO4)2 + Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.72 -6.52 -3.80 NaK3(SO4)2 Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 3.95 -25.42 -29.37 K2Ca5(SO4)6H2O Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.68 -0.18 1.50 H2O Halite 0.00 1.58 1.58 NaCl - Hexahydrite -0.39 -1.96 -1.57 MgSO4:6H2O - Huntite 7.15 17.39 10.24 CaMg3(CO3)4 + Hexahydrite -0.40 -1.96 -1.57 MgSO4:6H2O + Huntite 7.53 17.77 10.24 CaMg3(CO3)4 Kainite -1.10 -1.29 -0.19 KMgClSO4:3H2O - Kalicinite -5.09 -15.03 -9.94 KHCO3 + Kalicinite -5.04 -14.98 -9.94 KHCO3 Kieserite -0.81 -1.08 -0.27 MgSO4:H2O Labile_S -1.13 -6.80 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -0.72 -1.61 -0.89 MgSO4:4H2O Leonite -1.61 -5.59 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.68 -5.15 -7.83 MgCO3 + Magnesite 2.77 -5.06 -7.83 MgCO3 MgCl2_2H2O -11.55 3.00 14.56 MgCl2:2H2O MgCl2_4H2O -4.33 2.65 6.98 MgCl2:4H2O Mirabilite -1.62 -2.86 -1.24 Na2SO4:10H2O - Misenite -57.86 -68.66 -10.81 K8H6(SO4)7 - Nahcolite -2.85 -13.59 -10.74 NaHCO3 - Natron -6.29 -7.11 -0.82 Na2CO3:10H2O - Nesquehonite -0.52 -5.68 -5.17 MgCO3:3H2O + Misenite -58.14 -68.94 -10.81 K8H6(SO4)7 + Nahcolite -2.80 -13.54 -10.74 NaHCO3 + Natron -6.19 -7.02 -0.82 Na2CO3:10H2O + Nesquehonite -0.42 -5.59 -5.17 MgCO3:3H2O Pentahydrite -0.50 -1.79 -1.28 MgSO4:5H2O - Pirssonite -4.97 -14.20 -9.23 Na2Ca(CO3)2:2H2O + Pirssonite -4.78 -14.01 -9.23 Na2Ca(CO3)2:2H2O Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.83 -15.02 -5.19 Ca(OH)2 + Portlandite -9.73 -14.92 -5.19 Ca(OH)2 Schoenite -1.62 -5.95 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.76 0.14 0.90 KCl Syngenite -1.98 -8.41 -6.43 K2Ca(SO4)2:H2O Thenardite -0.80 -1.10 -0.30 Na2SO4 - Trona -7.90 -19.29 -11.38 Na3H(CO3)2:2H2O + Trona -7.76 -19.15 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3542,135 +3564,136 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.25 -4.25 1.200e-03 1.428e-03 2.283e-04 +Anhydrite 0.00 -4.25 -4.25 1.228e-03 1.460e-03 2.317e-04 Bischofite -2.23 2.36 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 5.666e-07 -Calcite 0.00 -8.50 -8.50 3.026e-04 2.912e-04 -1.140e-05 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 6.284e-07 +Calcite 0.00 -8.41 -8.41 2.856e-04 2.716e-04 -1.398e-05 Carnallite -1.96 2.46 4.42 0.000e+00 0 0.000e+00 Epsomite -0.23 -2.08 -1.85 0.000e+00 0 0.000e+00 -Glauberite -0.00 -5.35 -5.35 1.552e-03 9.538e-04 -5.985e-04 +Glauberite 0.00 -5.35 -5.35 1.544e-03 9.450e-04 -5.993e-04 Gypsum -0.01 -4.61 -4.60 0.000e+00 0 0.000e+00 Halite 0.00 1.58 1.58 2.321e-01 2.356e-01 3.547e-03 Hexahydrite -0.33 -1.90 -1.57 0.000e+00 0 0.000e+00 Kieserite -0.73 -1.00 -0.27 0.000e+00 0 0.000e+00 -Polyhalite -0.00 -13.74 -13.74 1.371e-03 1.565e-03 1.942e-04 +Polyhalite 0.00 -13.74 -13.74 1.369e-03 1.563e-03 1.942e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles Br 4.814e-02 4.401e-04 - C 9.159e-03 8.373e-05 - Ca 4.145e-03 3.789e-05 + C 1.123e-02 1.027e-04 + Ca 4.151e-03 3.795e-05 Cl 6.283e+00 5.744e-02 - K 2.001e-01 1.830e-03 - Mg 2.899e+00 2.651e-02 - Na 1.843e+00 1.685e-02 - S 6.208e-01 5.675e-03 + K 2.005e-01 1.833e-03 + Mg 2.900e+00 2.651e-02 + Na 1.845e+00 1.686e-02 + S 6.200e-01 5.668e-03 ----------------------------Description of solution---------------------------- - pH = 7.338 Charge balance + pH = 7.386 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 178009 - Density (g/cm³) = 1.26201 - Volume (L) = 0.01020 + Specific Conductance (µS/cm, 25°C) = 180044 + Density (g/cm³) = 1.26371 + Volume (L) = 0.01018 + Viscosity (mPa s) = 3.94431 Activity of water = 0.660 Ionic strength (mol/kgw) = 1.122e+01 Mass of water (kg) = 9.142e-03 - Total alkalinity (eq/kg) = 1.944e-02 - Total CO2 (mol/kg) = 9.159e-03 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 2.372e-02 + Total CO2 (mol/kg) = 1.123e-02 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.67 - Iterations = 8 + Iterations = 9 Gamma iterations = 3 - Osmotic coefficient = 1.93884 + Osmotic coefficient = 1.93803 Density of water = 0.99704 - Total H = 1.014873e+00 - Total O = 5.303921e-01 + Total H = 1.014881e+00 + Total O = 5.304248e-01 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.363e-06 1.454e-07 -5.360 -6.837 -1.477 11.25 - H+ 1.967e-09 4.592e-08 -8.706 -7.338 1.368 0.00 - H2O 5.551e+01 6.599e-01 1.744 -0.181 0.000 18.07 + OH- 4.862e-06 1.623e-07 -5.313 -6.790 -1.476 11.24 + H+ 1.765e-09 4.115e-08 -8.753 -7.386 1.368 0.00 + H2O 5.551e+01 6.600e-01 1.744 -0.180 0.000 18.07 Br 4.814e-02 - Br- 4.814e-02 6.534e-02 -1.317 -1.185 0.133 26.52 -C(4) 9.159e-03 - MgCO3 7.298e-03 7.298e-03 -2.137 -2.137 0.000 -17.09 - HCO3- 1.105e-03 7.044e-05 -2.957 -4.152 -1.195 46.42 - CO3-2 7.532e-04 7.023e-08 -3.123 -7.153 -4.030 15.09 - CO2 2.638e-06 1.076e-05 -5.579 -4.968 0.611 34.43 -Ca 4.145e-03 - Ca+2 4.145e-03 4.488e-02 -2.383 -1.348 1.035 -12.31 + Br- 4.814e-02 6.533e-02 -1.317 -1.185 0.133 26.52 +C(4) 1.123e-02 + MgCO3 9.066e-03 9.066e-03 -2.043 -2.043 0.000 -17.09 + HCO3- 1.231e-03 7.862e-05 -2.910 -4.104 -1.195 37.37 + CO3-2 9.355e-04 8.747e-08 -3.029 -7.058 -4.029 14.53 + CO2 2.639e-06 1.076e-05 -5.579 -4.968 0.610 34.43 +Ca 4.151e-03 + Ca+2 4.151e-03 4.490e-02 -2.382 -1.348 1.034 -12.31 Cl 6.283e+00 - Cl- 6.283e+00 4.780e+00 0.798 0.679 -0.119 20.72 -K 2.001e-01 - K+ 2.001e-01 2.623e-01 -0.699 -0.581 0.117 14.38 -Mg 2.899e+00 - Mg+2 2.890e+00 1.226e+02 0.461 2.089 1.628 -15.55 - MgCO3 7.298e-03 7.298e-03 -2.137 -2.137 0.000 -17.09 - MgOH+ 2.230e-03 2.736e-03 -2.652 -2.563 0.089 (0) -Na 1.843e+00 - Na+ 1.843e+00 7.983e+00 0.265 0.902 0.637 2.24 -S(6) 6.208e-01 - SO4-2 6.208e-01 1.249e-03 -0.207 -2.903 -2.696 30.68 - HSO4- 5.238e-09 5.466e-09 -8.281 -8.262 0.018 42.44 + Cl- 6.283e+00 4.779e+00 0.798 0.679 -0.119 20.72 +K 2.005e-01 + K+ 2.005e-01 2.627e-01 -0.698 -0.581 0.117 14.38 +Mg 2.900e+00 + Mg+2 2.888e+00 1.223e+02 0.461 2.087 1.627 -15.55 + MgCO3 9.066e-03 9.066e-03 -2.043 -2.043 0.000 -17.09 + MgOH+ 2.484e-03 3.045e-03 -2.605 -2.516 0.088 (0) +Na 1.845e+00 + Na+ 1.845e+00 7.984e+00 0.266 0.902 0.636 2.24 +S(6) 6.200e-01 + SO4-2 6.200e-01 1.249e-03 -0.208 -2.903 -2.696 28.44 + HSO4- 4.695e-09 4.896e-09 -8.328 -8.310 0.018 42.44 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite 0.00 -4.25 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 - Arcanite -2.19 -4.07 -1.88 K2SO4 - Artinite 1.48 21.14 19.66 Mg2CO3(OH)2:3H2O + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -2.19 -4.06 -1.88 K2SO4 + Artinite 1.66 21.32 19.66 Mg2CO3(OH)2:3H2O Bischofite -2.23 2.36 4.59 MgCl2:6H2O Bloedite -0.29 -2.64 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.71 -11.59 -10.88 Mg(OH)2 - Burkeite -6.78 -7.55 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -0.61 -11.49 -10.88 Mg(OH)2 + Burkeite -6.68 -7.45 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -1.96 2.46 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.52 -13.57 -17.08 CaMg(CO3)2 + Dolomite 3.71 -13.38 -17.09 CaMg(CO3)2 Epsomite -0.23 -2.08 -1.85 MgSO4:7H2O - Gaylussite -5.33 -14.75 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.85 -6.65 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 + Gaylussite -5.14 -14.56 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.84 -6.65 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 3.87 -25.50 -29.37 K2Ca5(SO4)6H2O Gypsum -0.01 -4.61 -4.60 CaSO4:2H2O H2O(g) -1.68 -0.18 1.50 H2O Halite 0.00 1.58 1.58 NaCl Hexahydrite -0.33 -1.90 -1.57 MgSO4:6H2O - Huntite 7.42 17.66 10.24 CaMg3(CO3)4 + Huntite 7.80 18.04 10.24 CaMg3(CO3)4 Kainite -1.07 -1.26 -0.19 KMgClSO4:3H2O - Kalicinite -5.13 -15.07 -9.94 KHCO3 + Kalicinite -5.08 -15.02 -9.94 KHCO3 Kieserite -0.73 -1.00 -0.27 MgSO4:H2O Labile_S -1.14 -6.81 -5.67 Na4Ca(SO4)3:2H2O Leonhardite -0.65 -1.54 -0.89 MgSO4:4H2O Leonite -1.62 -5.60 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.77 -5.06 -7.83 MgCO3 + Magnesite 2.86 -4.97 -7.83 MgCO3 MgCl2_2H2O -11.47 3.09 14.56 MgCl2:2H2O - MgCl2_4H2O -4.25 2.73 6.98 MgCl2:4H2O + MgCl2_4H2O -4.25 2.72 6.98 MgCl2:4H2O Mirabilite -1.66 -2.90 -1.24 Na2SO4:10H2O - Misenite -58.19 -69.00 -10.81 K8H6(SO4)7 - Nahcolite -2.85 -13.59 -10.74 NaHCO3 - Natron -6.33 -7.15 -0.82 Na2CO3:10H2O - Nesquehonite -0.44 -5.61 -5.17 MgCO3:3H2O + Misenite -58.48 -69.28 -10.81 K8H6(SO4)7 + Nahcolite -2.80 -13.54 -10.74 NaHCO3 + Natron -6.23 -7.06 -0.82 Na2CO3:10H2O + Nesquehonite -0.35 -5.51 -5.17 MgCO3:3H2O Pentahydrite -0.43 -1.72 -1.28 MgSO4:5H2O - Pirssonite -4.98 -14.21 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.83 -15.02 -5.19 Ca(OH)2 + Pirssonite -4.79 -14.02 -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 -5.96 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.80 0.10 0.90 KCl Syngenite -2.07 -8.50 -6.43 K2Ca(SO4)2:H2O Thenardite -0.80 -1.10 -0.30 Na2SO4 - Trona -7.92 -19.30 -11.38 Na3H(CO3)2:2H2O + Trona -7.77 -19.16 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3700,135 +3723,136 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.25 -4.25 1.428e-03 1.738e-03 3.101e-04 -Bischofite -2.16 2.44 4.59 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 7.012e-07 -Calcite 0.00 -8.50 -8.50 2.912e-04 2.754e-04 -1.574e-05 +Anhydrite 0.00 -4.25 -4.25 1.460e-03 1.775e-03 3.145e-04 +Bischofite -2.16 2.43 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 7.767e-07 +Calcite 0.00 -8.41 -8.41 2.716e-04 2.523e-04 -1.927e-05 Carnallite -1.94 2.49 4.42 0.000e+00 0 0.000e+00 -Epsomite -0.16 -2.01 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 9.538e-04 3.122e-04 -6.416e-04 +Epsomite -0.17 -2.01 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 9.450e-04 3.026e-04 -6.425e-04 Gypsum -0.02 -4.62 -4.60 0.000e+00 0 0.000e+00 -Halite 0.00 1.58 1.58 2.356e-01 2.392e-01 3.565e-03 +Halite 0.00 1.58 1.58 2.356e-01 2.392e-01 3.564e-03 Hexahydrite -0.26 -1.83 -1.57 0.000e+00 0 0.000e+00 Kieserite -0.63 -0.90 -0.27 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 1.565e-03 1.742e-03 1.768e-04 +Polyhalite 0.00 -13.74 -13.74 1.563e-03 1.740e-03 1.768e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles Br 5.121e-02 4.401e-04 - C 1.149e-02 9.877e-05 - Ca 3.669e-03 3.153e-05 + C 1.410e-02 1.212e-04 + Ca 3.676e-03 3.160e-05 Cl 6.268e+00 5.387e-02 - K 1.717e-01 1.476e-03 + K 1.722e-01 1.480e-03 Mg 3.063e+00 2.633e-02 - Na 1.695e+00 1.456e-02 - S 6.912e-01 5.941e-03 + Na 1.697e+00 1.458e-02 + S 6.901e-01 5.931e-03 ----------------------------Description of solution---------------------------- - pH = 7.347 Charge balance + pH = 7.394 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 172130 - Density (g/cm³) = 1.26782 - Volume (L) = 0.00958 + Specific Conductance (µS/cm, 25°C) = 174324 + Density (g/cm³) = 1.26978 + Volume (L) = 0.00957 + Viscosity (mPa s) = 4.24936 Activity of water = 0.652 - Ionic strength (mol/kgw) = 1.159e+01 + Ionic strength (mol/kgw) = 1.158e+01 Mass of water (kg) = 8.595e-03 - Total alkalinity (eq/kg) = 2.434e-02 - Total CO2 (mol/kg) = 1.149e-02 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 2.972e-02 + Total CO2 (mol/kg) = 1.410e-02 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.75 - Iterations = 8 + Iterations = 9 Gamma iterations = 3 - Osmotic coefficient = 1.98737 + Osmotic coefficient = 1.98633 Density of water = 0.99704 - Total H = 9.541661e-01 - Total O = 5.011480e-01 + Total H = 9.541735e-01 + Total O = 5.011807e-01 ----------------------------Distribution of species---------------------------- MacInnes MacInnes MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.978e-06 1.466e-07 -5.303 -6.834 -1.531 11.70 - H+ 1.763e-09 4.503e-08 -8.754 -7.347 1.407 0.00 - H2O 5.551e+01 6.520e-01 1.744 -0.186 0.000 18.07 + OH- 5.545e-06 1.636e-07 -5.256 -6.786 -1.530 11.70 + H+ 1.583e-09 4.035e-08 -8.801 -7.394 1.406 0.00 + H2O 5.551e+01 6.521e-01 1.744 -0.186 0.000 18.07 Br 5.121e-02 - Br- 5.121e-02 7.146e-02 -1.291 -1.146 0.145 26.54 -C(4) 1.149e-02 - MgCO3 9.255e-03 9.255e-03 -2.034 -2.034 0.000 -17.09 - HCO3- 1.256e-03 7.098e-05 -2.901 -4.149 -1.248 47.08 - CO3-2 9.775e-04 7.219e-08 -3.010 -7.142 -4.132 15.50 - CO2 2.531e-06 1.076e-05 -5.597 -4.968 0.629 34.43 -Ca 3.669e-03 - Ca+2 3.669e-03 4.366e-02 -2.435 -1.360 1.076 -12.17 + Br- 5.121e-02 7.144e-02 -1.291 -1.146 0.145 26.54 +C(4) 1.410e-02 + MgCO3 1.149e-02 1.149e-02 -1.940 -1.940 0.000 -17.09 + HCO3- 1.399e-03 7.922e-05 -2.854 -4.101 -1.247 37.64 + CO3-2 1.213e-03 8.990e-08 -2.916 -7.046 -4.130 14.91 + CO2 2.533e-06 1.076e-05 -5.596 -4.968 0.628 34.43 +Ca 3.676e-03 + Ca+2 3.676e-03 4.368e-02 -2.435 -1.360 1.075 -12.17 Cl 6.268e+00 - Cl- 6.268e+00 4.846e+00 0.797 0.685 -0.112 20.75 -K 1.717e-01 - K+ 1.717e-01 2.325e-01 -0.765 -0.634 0.132 14.54 + Cl- 6.268e+00 4.845e+00 0.797 0.685 -0.112 20.75 +K 1.722e-01 + K+ 1.722e-01 2.330e-01 -0.764 -0.633 0.131 14.54 Mg 3.063e+00 - Mg+2 3.051e+00 1.513e+02 0.485 2.180 1.695 -15.39 - MgCO3 9.255e-03 9.255e-03 -2.034 -2.034 0.000 -17.09 - MgOH+ 2.615e-03 3.401e-03 -2.582 -2.468 0.114 (0) -Na 1.695e+00 - Na+ 1.695e+00 7.874e+00 0.229 0.896 0.667 2.30 -S(6) 6.912e-01 - SO4-2 6.912e-01 1.284e-03 -0.160 -2.891 -2.731 30.94 - HSO4- 5.034e-09 5.508e-09 -8.298 -8.259 0.039 42.46 + Mg+2 3.049e+00 1.508e+02 0.484 2.178 1.694 -15.39 + MgCO3 1.149e-02 1.149e-02 -1.940 -1.940 0.000 -17.09 + MgOH+ 2.911e-03 3.783e-03 -2.536 -2.422 0.114 (0) +Na 1.697e+00 + Na+ 1.697e+00 7.876e+00 0.230 0.896 0.667 2.30 +S(6) 6.901e-01 + SO4-2 6.901e-01 1.284e-03 -0.161 -2.892 -2.730 28.65 + HSO4- 4.512e-09 4.934e-09 -8.346 -8.307 0.039 42.46 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite 0.00 -4.25 -4.25 CaSO4 - Aragonite -0.28 -8.50 -8.22 CaCO3 + Aragonite -0.19 -8.41 -8.22 CaCO3 Arcanite -2.28 -4.16 -1.88 K2SO4 - Artinite 1.66 21.32 19.66 Mg2CO3(OH)2:3H2O - Bischofite -2.16 2.44 4.59 MgCl2:6H2O + Artinite 1.85 21.51 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.16 2.43 4.59 MgCl2:6H2O Bloedite -0.21 -2.55 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.61 -11.49 -10.88 Mg(OH)2 - Burkeite -6.78 -7.55 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.50 -8.50 CaCO3 + Brucite -0.51 -11.39 -10.88 Mg(OH)2 + Burkeite -6.68 -7.45 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -1.94 2.49 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.62 -13.46 -17.08 CaMg(CO3)2 - Epsomite -0.16 -2.01 -1.85 MgSO4:7H2O - Gaylussite -5.36 -14.78 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.98 -6.79 -3.80 NaK3(SO4)2 + Dolomite 3.81 -13.27 -17.09 CaMg(CO3)2 + Epsomite -0.17 -2.01 -1.85 MgSO4:7H2O + Gaylussite -5.17 -14.59 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.98 -6.78 -3.80 NaK3(SO4)2 Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 3.77 -25.60 -29.37 K2Ca5(SO4)6H2O Gypsum -0.02 -4.62 -4.60 CaSO4:2H2O H2O(g) -1.69 -0.19 1.50 H2O Halite 0.00 1.58 1.58 NaCl Hexahydrite -0.26 -1.83 -1.57 MgSO4:6H2O - Huntite 7.73 17.97 10.24 CaMg3(CO3)4 + Huntite 8.11 18.35 10.24 CaMg3(CO3)4 Kainite -1.02 -1.22 -0.19 KMgClSO4:3H2O - Kalicinite -5.18 -15.12 -9.94 KHCO3 + Kalicinite -5.13 -15.07 -9.94 KHCO3 Kieserite -0.63 -0.90 -0.27 MgSO4:H2O Labile_S -1.15 -6.82 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.57 -1.45 -0.89 MgSO4:4H2O + Leonhardite -0.57 -1.46 -0.89 MgSO4:4H2O Leonite -1.63 -5.61 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.87 -4.96 -7.83 MgCO3 + Magnesite 2.97 -4.87 -7.83 MgCO3 MgCl2_2H2O -11.38 3.18 14.56 MgCl2:2H2O MgCl2_4H2O -4.17 2.81 6.98 MgCl2:4H2O Mirabilite -1.72 -2.96 -1.24 Na2SO4:10H2O - Misenite -58.58 -69.39 -10.81 K8H6(SO4)7 - Nahcolite -2.85 -13.59 -10.74 NaHCO3 - Natron -6.38 -7.21 -0.82 Na2CO3:10H2O - Nesquehonite -0.35 -5.52 -5.17 MgCO3:3H2O + Misenite -58.86 -69.67 -10.81 K8H6(SO4)7 + Nahcolite -2.80 -13.54 -10.74 NaHCO3 + Natron -6.29 -7.11 -0.82 Na2CO3:10H2O + Nesquehonite -0.26 -5.42 -5.17 MgCO3:3H2O Pentahydrite -0.36 -1.64 -1.28 MgSO4:5H2O - Pirssonite -4.99 -14.22 -9.23 Na2Ca(CO3)2:2H2O + Pirssonite -4.80 -14.03 -9.23 Na2Ca(CO3)2:2H2O Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.84 -15.03 -5.19 Ca(OH)2 + Portlandite -9.74 -14.93 -5.19 Ca(OH)2 Schoenite -1.66 -5.98 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.85 0.05 0.90 KCl - Syngenite -2.17 -8.60 -6.43 K2Ca(SO4)2:H2O + Syngenite -2.16 -8.59 -6.43 K2Ca(SO4)2:H2O Thenardite -0.80 -1.10 -0.30 Na2SO4 - Trona -7.93 -19.31 -11.38 Na3H(CO3)2:2H2O + Trona -7.79 -19.17 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3841,7 +3865,3 @@ End of simulation. Reading input data for simulation 2. ------------------------------------ -------------------------------- -End of Run after 0.057 Seconds. -------------------------------- - diff --git a/ex18.out b/ex18.out index 72831b48..e92ed683 100644 --- a/ex18.out +++ b/ex18.out @@ -117,16 +117,17 @@ Initial solution 1. Recharge number 3 pH = 7.550 pe = 0.000 - Specific Conductance (µS/cm, 10°C) = 270 - Density (g/cm³) = 0.99999 + Specific Conductance (µS/cm, 10°C) = 271 + Density (g/cm³) = 0.99999 Volume (L) = 1.00035 + Viscosity (mPa s) = 1.31276 Activity of water = 1.000 - Ionic strength (mol/kgw) = 6.547e-03 + Ionic strength (mol/kgw) = 6.543e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.016e-03 Total CO2 (mol/kg) = 4.300e-03 - Temperature (°C) = 9.90 - Electrical balance (eq) = 1.061e-04 + Temperature (°C) = 9.90 + Electrical balance (eq) = 1.063e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24 Iterations = 8 Total H = 1.110164e+02 @@ -135,73 +136,74 @@ Initial solution 1. Recharge number 3 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.126e-07 1.034e-07 -6.948 -6.985 -0.037 -4.98 H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 C(4) 4.300e-03 - HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 23.19 - CO2 2.970e-04 2.974e-04 -3.527 -3.527 0.001 33.66 - MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.93 - CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.96 - CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -7.22 - CaCO3 4.729e-06 4.736e-06 -5.325 -5.325 0.001 -14.66 - MgCO3 2.207e-06 2.210e-06 -5.656 -5.656 0.001 -17.07 + HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 22.87 + CO2 2.971e-04 2.974e-04 -3.527 -3.527 0.000 33.66 + MgHCO3+ 3.094e-05 2.845e-05 -4.510 -4.546 -0.036 4.93 + CaHCO3+ 3.027e-05 2.794e-05 -4.519 -4.554 -0.035 8.96 + CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -6.29 + CaCO3 4.730e-06 4.737e-06 -5.325 -5.324 0.001 -14.66 + MgCO3 2.204e-06 2.208e-06 -5.657 -5.656 0.001 -17.07 FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) - FeCO3 5.287e-08 5.295e-08 -7.277 -7.276 0.001 (0) - NaHCO3 4.088e-08 4.095e-08 -7.388 -7.388 0.001 1.80 + FeCO3 5.288e-08 5.296e-08 -7.277 -7.276 0.001 (0) + NaHCO3 2.455e-08 2.463e-08 -7.610 -7.608 0.002 28.00 (CO2)2 9.408e-10 9.423e-10 -9.026 -9.026 0.001 67.31 - NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036 -2.99 Ca 1.200e-03 - Ca+2 1.152e-03 8.322e-04 -2.939 -3.080 -0.141 -18.31 - CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.96 - CaSO4 1.288e-05 1.290e-05 -4.890 -4.889 0.001 6.78 - CaCO3 4.729e-06 4.736e-06 -5.325 -5.325 0.001 -14.66 - CaOH+ 5.327e-09 4.900e-09 -8.274 -8.310 -0.036 (0) - CaHSO4+ 2.152e-12 1.980e-12 -11.667 -11.703 -0.036 (0) + Ca+2 1.152e-03 8.324e-04 -2.938 -3.080 -0.141 -18.31 + CaHCO3+ 3.027e-05 2.794e-05 -4.519 -4.554 -0.035 8.96 + CaSO4 1.277e-05 1.279e-05 -4.894 -4.893 0.001 6.78 + CaCO3 4.730e-06 4.737e-06 -5.325 -5.324 0.001 -14.66 + CaOH+ 5.328e-09 4.901e-09 -8.273 -8.310 -0.036 (0) + CaHSO4+ 2.133e-12 1.962e-12 -11.671 -11.707 -0.036 (0) Cl 2.000e-05 Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.40 FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0) + HCl 1.948e-13 1.960e-13 -12.711 -12.708 0.003 (0) Fe(2) 1.000e-06 - Fe+2 7.296e-07 5.297e-07 -6.137 -6.276 -0.139 -23.20 + Fe+2 7.297e-07 5.298e-07 -6.137 -6.276 -0.139 -23.20 FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) - FeCO3 5.287e-08 5.295e-08 -7.277 -7.276 0.001 (0) - FeSO4 6.907e-09 6.917e-09 -8.161 -8.160 0.001 39.09 + FeCO3 5.288e-08 5.296e-08 -7.277 -7.276 0.001 (0) + FeSO4 6.846e-09 6.856e-09 -8.165 -8.164 0.001 39.09 FeOH+ 1.965e-09 1.811e-09 -8.707 -8.742 -0.036 (0) FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0) Fe(OH)2 1.369e-13 1.371e-13 -12.864 -12.863 0.001 (0) - FeHSO4+ 1.370e-15 1.260e-15 -14.863 -14.900 -0.036 (0) - Fe(OH)3- 1.677e-16 1.545e-16 -15.775 -15.811 -0.036 (0) + FeHSO4+ 1.358e-15 1.249e-15 -14.867 -14.903 -0.036 (0) + Fe(OH)3- 1.678e-16 1.546e-16 -15.775 -15.811 -0.036 (0) H(0) 1.316e-18 H2 6.579e-19 6.588e-19 -18.182 -18.181 0.001 28.63 K 2.000e-05 K+ 1.999e-05 1.837e-05 -4.699 -4.736 -0.037 8.43 - KSO4- 1.042e-08 9.604e-09 -7.982 -8.018 -0.035 33.57 + KSO4- 9.288e-09 8.467e-09 -8.032 -8.072 -0.040 19.30 Mg 1.010e-03 - Mg+2 9.661e-04 7.009e-04 -3.015 -3.154 -0.139 -21.10 - MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.93 - MgSO4 1.070e-05 1.071e-05 -4.971 -4.970 0.001 5.11 - MgCO3 2.207e-06 2.210e-06 -5.656 -5.656 0.001 -17.07 - MgOH+ 2.324e-08 2.147e-08 -7.634 -7.668 -0.034 (0) + Mg+2 9.648e-04 7.000e-04 -3.016 -3.155 -0.139 -21.10 + MgHCO3+ 3.094e-05 2.845e-05 -4.510 -4.546 -0.036 4.93 + MgSO4 1.203e-05 1.206e-05 -4.920 -4.918 0.001 -4.13 + MgCO3 2.204e-06 2.208e-06 -5.657 -5.656 0.001 -17.07 + MgOH+ 2.321e-08 2.144e-08 -7.634 -7.669 -0.034 (0) + Mg(SO4)2-2 7.112e-09 5.204e-09 -8.148 -8.284 -0.136 35.28 Na 2.000e-05 - Na+ 1.995e-05 1.837e-05 -4.700 -4.736 -0.036 -2.42 - NaHCO3 4.088e-08 4.095e-08 -7.388 -7.388 0.001 1.80 - NaSO4- 8.867e-09 8.175e-09 -8.052 -8.087 -0.035 14.34 - NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036 -2.99 - NaOH 1.897e-22 1.900e-22 -21.722 -21.721 0.001 (0) + Na+ 1.996e-05 1.838e-05 -4.700 -4.736 -0.036 -2.42 + NaHCO3 2.455e-08 2.463e-08 -7.610 -7.608 0.002 28.00 + NaSO4- 1.104e-08 1.006e-08 -7.957 -7.997 -0.040 13.45 + NaOH 1.899e-22 1.902e-22 -21.722 -21.721 0.001 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94 S(6) 1.600e-04 - SO4-2 1.364e-04 9.822e-05 -3.865 -4.008 -0.143 11.87 - CaSO4 1.288e-05 1.290e-05 -4.890 -4.889 0.001 6.78 - MgSO4 1.070e-05 1.071e-05 -4.971 -4.970 0.001 5.11 - KSO4- 1.042e-08 9.604e-09 -7.982 -8.018 -0.035 33.57 - NaSO4- 8.867e-09 8.175e-09 -8.052 -8.087 -0.035 14.34 - FeSO4 6.907e-09 6.917e-09 -8.161 -8.160 0.001 39.09 - HSO4- 2.151e-10 1.978e-10 -9.667 -9.704 -0.036 38.92 - CaHSO4+ 2.152e-12 1.980e-12 -11.667 -11.703 -0.036 (0) - FeHSO4+ 1.370e-15 1.260e-15 -14.863 -14.900 -0.036 (0) + SO4-2 1.352e-04 9.734e-05 -3.869 -4.012 -0.143 11.93 + CaSO4 1.277e-05 1.279e-05 -4.894 -4.893 0.001 6.78 + MgSO4 1.203e-05 1.206e-05 -4.920 -4.918 0.001 -4.13 + NaSO4- 1.104e-08 1.006e-08 -7.957 -7.997 -0.040 13.45 + KSO4- 9.288e-09 8.467e-09 -8.032 -8.072 -0.040 19.30 + Mg(SO4)2-2 7.112e-09 5.204e-09 -8.148 -8.284 -0.136 35.28 + FeSO4 6.846e-09 6.856e-09 -8.165 -8.164 0.001 39.09 + HSO4- 2.132e-10 1.961e-10 -9.671 -9.708 -0.036 38.92 + CaHSO4+ 2.133e-12 1.962e-12 -11.671 -11.707 -0.036 (0) + FeHSO4+ 1.358e-15 1.249e-15 -14.867 -14.903 -0.036 (0) ------------------------------Saturation indices------------------------------- @@ -209,18 +211,24 @@ S(6) 1.600e-04 Anhydrite -2.97 -7.09 -4.12 CaSO4 Aragonite -0.20 -8.46 -8.25 CaCO3 - Calcite -0.05 -8.46 -8.41 CaCO3 + Arcanite -11.37 -13.48 -2.11 K2SO4 + Calcite -0.06 -8.46 -8.40 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 + Dolomite -0.11 -16.99 -16.88 CaMg(CO3)2 + Epsomite -5.33 -7.17 -1.83 MgSO4:7H2O Gypsum -2.49 -7.09 -4.60 CaSO4:2H2O H2(g) -15.13 -18.18 -3.05 H2 H2O(g) -1.91 -0.00 1.91 H2O Halite -11.03 -9.47 1.56 NaCl - Melanterite -7.87 -10.28 -2.41 FeSO4:7H2O + Hexahydrite -5.58 -7.17 -1.59 MgSO4:6H2O + Kieserite -5.85 -7.17 -1.32 MgSO4:H2O + Melanterite -7.88 -10.29 -2.41 FeSO4:7H2O + Mirabilite -11.51 -13.48 -1.97 Na2SO4:10H2O 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 + Thenardite -13.25 -13.48 -0.23 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -245,129 +253,138 @@ Initial solution 2. Mysse pH = 6.610 pe = 0.000 - Specific Conductance (µS/cm, 63°C) = 9945 - Density (g/cm³) = 0.98524 - Volume (L) = 1.01938 + Specific Conductance (µS/cm, 63°C) = 9924 + Density (g/cm³) = 0.98525 + Volume (L) = 1.01937 + Viscosity (mPa s) = 0.45381 Activity of water = 0.999 - Ionic strength (mol/kgw) = 7.403e-02 + Ionic strength (mol/kgw) = 7.390e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.262e-03 + Total alkalinity (eq/kg) = 5.286e-03 Total CO2 (mol/kg) = 6.870e-03 - Temperature (°C) = 63.00 - Electrical balance (eq) = 3.239e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.15 - Iterations = 8 + Temperature (°C) = 63.00 + Electrical balance (eq) = 3.215e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.14 + Iterations = 8 (16 overall) Total H = 1.110179e+02 - Total O = 5.560449e+01 + Total O = 5.560451e+01 ---------------------------------Redox couples--------------------------------- Redox couple pe Eh (volts) - S(-2)/S(6) -3.6474 -0.2433 + S(-2)/S(6) -3.6464 -0.2432 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 5.981e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62 - H+ 2.966e-07 2.455e-07 -6.528 -6.610 -0.082 0.00 + OH- 5.980e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62 + H+ 2.965e-07 2.455e-07 -6.528 -6.610 -0.082 0.00 H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35 C(4) 6.870e-03 - HCO3- 4.713e-03 3.742e-03 -2.327 -2.427 -0.100 26.22 - CO2 1.781e-03 1.812e-03 -2.749 -2.742 0.007 36.36 - CaHCO3+ 2.439e-04 1.952e-04 -3.613 -3.709 -0.097 10.66 - MgHCO3+ 6.553e-05 5.092e-05 -4.184 -4.293 -0.110 6.11 - NaHCO3 4.167e-05 4.238e-05 -4.380 -4.373 0.007 1.80 - CaCO3 1.631e-05 1.659e-05 -4.787 -4.780 0.007 -14.51 - NaCO3- 3.516e-06 2.759e-06 -5.454 -5.559 -0.105 0.55 - CO3-2 2.794e-06 1.110e-06 -5.554 -5.955 -0.401 -5.31 - MgCO3 1.617e-06 1.645e-06 -5.791 -5.784 0.007 -17.09 - (CO2)2 1.628e-07 1.656e-07 -6.788 -6.781 0.007 72.72 - FeHCO3+ 1.176e-08 9.224e-09 -7.930 -8.035 -0.105 (0) - FeCO3 6.455e-10 6.566e-10 -9.190 -9.183 0.007 (0) + HCO3- 4.610e-03 3.661e-03 -2.336 -2.436 -0.100 26.07 + CO2 1.753e-03 1.773e-03 -2.756 -2.751 0.005 36.36 + CaHCO3+ 2.375e-04 1.901e-04 -3.624 -3.721 -0.097 10.66 + NaHCO3 1.921e-04 1.997e-04 -3.717 -3.700 0.017 28.00 + MgHCO3+ 5.656e-05 4.396e-05 -4.247 -4.357 -0.109 6.11 + CaCO3 1.588e-05 1.616e-05 -4.799 -4.792 0.007 -14.51 + CO3-2 2.732e-06 1.086e-06 -5.563 -5.964 -0.401 -2.45 + MgCO3 1.396e-06 1.420e-06 -5.855 -5.848 0.007 -17.09 + (CO2)2 1.558e-07 1.585e-07 -6.807 -6.800 0.007 72.72 + FeHCO3+ 1.149e-08 9.014e-09 -7.940 -8.045 -0.105 (0) + FeCO3 6.308e-10 6.417e-10 -9.200 -9.193 0.007 (0) Ca 1.128e-02 - Ca+2 7.602e-03 3.036e-03 -2.119 -2.518 -0.399 -17.56 - CaSO4 3.418e-03 3.476e-03 -2.466 -2.459 0.007 8.42 - CaHCO3+ 2.439e-04 1.952e-04 -3.613 -3.709 -0.097 10.66 - CaCO3 1.631e-05 1.659e-05 -4.787 -4.780 0.007 -14.51 - CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -0.105 (0) - CaOH+ 2.612e-09 2.050e-09 -8.583 -8.688 -0.105 (0) + Ca+2 7.562e-03 3.022e-03 -2.121 -2.520 -0.398 -17.56 + CaSO4 3.465e-03 3.524e-03 -2.460 -2.453 0.007 8.42 + CaHCO3+ 2.375e-04 1.901e-04 -3.624 -3.721 -0.097 10.66 + CaCO3 1.588e-05 1.616e-05 -4.799 -4.792 0.007 -14.51 + CaHSO4+ 1.436e-08 1.127e-08 -7.843 -7.948 -0.105 (0) + CaOH+ 2.600e-09 2.040e-09 -8.585 -8.690 -0.105 (0) Cl 1.785e-02 Cl- 1.785e-02 1.382e-02 -1.748 -1.859 -0.111 18.29 - FeCl+ 5.994e-10 4.703e-10 -9.222 -9.328 -0.105 (0) + HCl 8.590e-10 9.235e-10 -9.066 -9.035 0.031 (0) + FeCl+ 5.987e-10 4.698e-10 -9.223 -9.328 -0.105 (0) Fe(2) 4.000e-07 - Fe(HS)2 2.820e-07 2.869e-07 -6.550 -6.542 0.007 (0) - Fe+2 6.004e-08 2.465e-08 -7.222 -7.608 -0.387 -19.93 - FeSO4 3.991e-08 4.059e-08 -7.399 -7.392 0.007 -6.81 - FeHCO3+ 1.176e-08 9.224e-09 -7.930 -8.035 -0.105 (0) - Fe(HS)3- 4.549e-09 3.569e-09 -8.342 -8.447 -0.105 (0) - FeCO3 6.455e-10 6.566e-10 -9.190 -9.183 0.007 (0) - FeCl+ 5.994e-10 4.703e-10 -9.222 -9.328 -0.105 (0) - FeOH+ 4.985e-10 3.935e-10 -9.302 -9.405 -0.103 (0) - Fe(OH)2 2.512e-13 2.555e-13 -12.600 -12.593 0.007 (0) - FeHSO4+ 1.150e-13 9.027e-14 -12.939 -13.044 -0.105 (0) - Fe(OH)3- 6.811e-17 5.377e-17 -16.167 -16.269 -0.103 (0) -H(0) 1.182e-09 - H2 5.912e-10 6.014e-10 -9.228 -9.221 0.007 28.58 + Fe(HS)2 2.817e-07 2.865e-07 -6.550 -6.543 0.007 (0) + Fe+2 5.993e-08 2.462e-08 -7.222 -7.609 -0.386 -19.94 + FeSO4 4.060e-08 4.130e-08 -7.391 -7.384 0.007 -6.81 + FeHCO3+ 1.149e-08 9.014e-09 -7.940 -8.045 -0.105 (0) + Fe(HS)3- 4.544e-09 3.566e-09 -8.343 -8.448 -0.105 (0) + FeCO3 6.308e-10 6.417e-10 -9.200 -9.193 0.007 (0) + FeCl+ 5.987e-10 4.698e-10 -9.223 -9.328 -0.105 (0) + FeOH+ 4.978e-10 3.930e-10 -9.303 -9.406 -0.103 (0) + Fe(OH)2 2.509e-13 2.552e-13 -12.601 -12.593 0.007 (0) + FeHSO4+ 1.170e-13 9.183e-14 -12.932 -13.037 -0.105 (0) + Fe(OH)3- 6.802e-17 5.370e-17 -16.167 -16.270 -0.103 (0) +H(0) 1.177e-09 + H2 5.885e-10 5.986e-10 -9.230 -9.223 0.007 28.58 K 2.540e-03 - K+ 2.393e-03 1.848e-03 -2.621 -2.733 -0.112 10.02 - KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 34.54 + K+ 2.503e-03 1.934e-03 -2.601 -2.714 -0.112 10.02 + KSO4- 3.662e-05 2.600e-05 -4.436 -4.585 -0.149 24.41 Mg 4.540e-03 - MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77 - Mg+2 2.095e-03 8.661e-04 -2.679 -3.062 -0.384 -22.47 - MgHCO3+ 6.553e-05 5.092e-05 -4.184 -4.293 -0.110 6.11 - MgCO3 1.617e-06 1.645e-06 -5.791 -5.784 0.007 -17.09 - MgOH+ 3.331e-07 2.684e-07 -6.477 -6.571 -0.094 (0) + MgSO4 2.578e-03 2.668e-03 -2.589 -2.574 0.015 2.94 + Mg+2 1.847e-03 7.643e-04 -2.733 -3.117 -0.383 -22.47 + MgHCO3+ 5.656e-05 4.396e-05 -4.247 -4.357 -0.109 6.11 + Mg(SO4)2-2 5.602e-05 2.438e-05 -4.252 -4.613 -0.361 50.17 + MgCO3 1.396e-06 1.420e-06 -5.855 -5.848 0.007 -17.09 + MgOH+ 2.939e-07 2.368e-07 -6.532 -6.626 -0.094 (0) Na 3.189e-02 - Na+ 3.089e-02 2.437e-02 -1.510 -1.613 -0.103 0.10 - NaSO4- 9.526e-04 7.564e-04 -3.021 -3.121 -0.100 13.56 - NaHCO3 4.167e-05 4.238e-05 -4.380 -4.373 0.007 1.80 - NaCO3- 3.516e-06 2.759e-06 -5.454 -5.559 -0.105 0.55 - NaOH 1.104e-18 1.123e-18 -17.957 -17.950 0.007 (0) + Na+ 3.123e-02 2.464e-02 -1.505 -1.608 -0.103 0.10 + NaSO4- 4.703e-04 3.335e-04 -3.328 -3.477 -0.149 16.08 + NaHCO3 1.921e-04 1.997e-04 -3.717 -3.700 0.017 28.00 + NaOH 1.116e-18 1.135e-18 -17.952 -17.945 0.007 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.070 -63.062 0.007 32.51 + O2 0.000e+00 0.000e+00 -63.066 -63.058 0.007 32.51 S(-2) 2.600e-04 HS- 1.483e-04 1.143e-04 -3.829 -3.942 -0.113 21.39 - H2S 1.111e-04 1.130e-04 -3.954 -3.947 0.007 37.26 - Fe(HS)2 2.820e-07 2.869e-07 -6.550 -6.542 0.007 (0) - Fe(HS)3- 4.549e-09 3.569e-09 -8.342 -8.447 -0.105 (0) - S-2 1.457e-09 5.656e-10 -8.837 -9.247 -0.411 (0) + H2S 1.111e-04 1.130e-04 -3.954 -3.947 0.007 42.59 + Fe(HS)2 2.817e-07 2.865e-07 -6.550 -6.543 0.007 (0) + Fe(HS)3- 4.544e-09 3.566e-09 -8.343 -8.448 -0.105 (0) + S-2 1.456e-09 5.657e-10 -8.837 -9.247 -0.411 (0) + (H2S)2 1.345e-09 1.368e-09 -8.871 -8.864 0.007 27.88 S(6) 1.986e-02 - SO4-2 1.296e-02 5.000e-03 -1.887 -2.301 -0.414 17.22 - CaSO4 3.418e-03 3.476e-03 -2.466 -2.459 0.007 8.42 - MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77 - NaSO4- 9.526e-04 7.564e-04 -3.021 -3.121 -0.100 13.56 - KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 34.54 - HSO4- 3.882e-07 3.046e-07 -6.411 -6.516 -0.105 41.70 - FeSO4 3.991e-08 4.059e-08 -7.399 -7.392 0.007 -6.81 - CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -0.105 (0) - FeHSO4+ 1.150e-13 9.027e-14 -12.939 -13.044 -0.105 (0) + SO4-2 1.320e-02 5.093e-03 -1.880 -2.293 -0.414 16.79 + CaSO4 3.465e-03 3.524e-03 -2.460 -2.453 0.007 8.42 + MgSO4 2.578e-03 2.668e-03 -2.589 -2.574 0.015 2.94 + NaSO4- 4.703e-04 3.335e-04 -3.328 -3.477 -0.149 16.08 + Mg(SO4)2-2 5.602e-05 2.438e-05 -4.252 -4.613 -0.361 50.17 + KSO4- 3.662e-05 2.600e-05 -4.436 -4.585 -0.149 24.41 + HSO4- 3.953e-07 3.102e-07 -6.403 -6.508 -0.105 41.70 + FeSO4 4.060e-08 4.130e-08 -7.391 -7.384 0.007 -6.81 + CaHSO4+ 1.436e-08 1.127e-08 -7.843 -7.948 -0.105 (0) + FeHSO4+ 1.170e-13 9.183e-14 -12.932 -13.037 -0.105 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(336 K, 1 atm) - Anhydrite -0.07 -4.82 -4.75 CaSO4 - Aragonite 0.20 -8.47 -8.67 CaCO3 - Calcite 0.32 -8.47 -8.79 CaCO3 - CH2O -14.59 -14.59 0.00 CH2O - CO2(g) -0.94 -2.74 -1.80 CO2 - Dolomite 0.38 -17.49 -17.87 CaMg(CO3)2 + Anhydrite -0.07 -4.81 -4.75 CaSO4 + Aragonite 0.19 -8.48 -8.67 CaCO3 + Arcanite -6.17 -7.72 -1.55 K2SO4 + Calcite 0.44 -8.48 -8.92 CaCO3 + CH2O -14.60 -14.60 0.00 CH2O + CO2(g) -0.95 -2.75 -1.80 CO2 + Dolomite 0.49 -17.56 -18.06 CaMg(CO3)2 + Epsomite -3.91 -5.41 -1.50 MgSO4:7H2O FeS(ppt) -1.03 -4.94 -3.92 FeS - Gypsum -0.16 -4.82 -4.66 CaSO4:2H2O + Gypsum -0.15 -4.81 -4.66 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 1.60 NaCl + H2S(g) -2.63 -10.55 -7.92 H2S + Halite -5.06 -3.47 1.60 NaCl + Hexahydrite -3.90 -5.41 -1.51 MgSO4:6H2O + Kieserite -4.09 -5.41 -1.32 MgSO4:H2O Mackinawite -0.29 -4.94 -4.65 FeS - Melanterite -8.06 -9.91 -1.85 FeSO4:7H2O + Melanterite -8.05 -9.91 -1.85 FeSO4:7H2O + Mirabilite -5.46 -5.52 -0.06 Na2SO4:10H2O O2(g) -59.99 -63.06 -3.07 O2 Pyrite 7.98 -9.57 -17.54 FeS2 - Siderite -2.47 -13.56 -11.10 FeCO3 - Sulfur -2.12 1.98 4.09 S - Sylvite -4.59 -4.59 0.00 KCl + Siderite -2.48 -13.57 -11.10 FeCO3 + Sulfur -2.11 1.98 4.09 S + Sylvite -4.57 -4.57 0.00 KCl + Thenardite -5.02 -5.51 -0.49 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -382,7 +399,7 @@ Solution 1: Recharge number 3 Input Delta Input+Delta pH 7.550e+00 + 0.000e+00 = 7.550e+00 - Alkalinity 4.016e-03 + 1.061e-04 = 4.122e-03 + Alkalinity 4.016e-03 + 1.063e-04 = 4.122e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 Ca 1.200e-03 + 0.000e+00 = 1.200e-03 @@ -406,17 +423,17 @@ Solution 2: Mysse Input Delta Input+Delta pH 6.610e+00 + 0.000e+00 = 6.610e+00 - Alkalinity 5.262e-03 + 0.000e+00 = 5.262e-03 + Alkalinity 5.286e-03 + 0.000e+00 = 5.286e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 6.870e-03 + 0.000e+00 = 6.870e-03 Ca 1.128e-02 + 0.000e+00 = 1.128e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 - H(0) 1.182e-09 + 0.000e+00 = 1.182e-09 + H(0) 1.177e-09 + 0.000e+00 = 1.177e-09 K 2.540e-03 + 0.000e+00 = 2.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03 - Na 3.189e-02 + -1.253e-03 = 3.064e-02 + Na 3.189e-02 + -1.229e-03 = 3.066e-02 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 @@ -429,33 +446,33 @@ Solution 2: Mysse Isotopic composition of phases: 13C Dolomite 3 + 0 = 3 13C Calcite -1.5 + 0 = -1.5 - 34S Anhydrite 13.5 + -0.735333 = 12.7647 - 13C CH2O -25 + 4.07955 = -20.9205 + 34S Anhydrite 13.5 + -0.715702 = 12.7843 + 13C CH2O -25 + 3.93546 = -21.0645 34S Pyrite -22 + 2 = -20 Solution fractions: Minimum Maximum Solution 1 1.000e+00 9.999e-01 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00 -Phase mole transfers: Minimum Maximum - Dolomite 1.118e-02 1.022e-02 1.193e-02 CaMg(CO3)2 - Calcite -2.404e-02 -2.597e-02 -2.115e-02 CaCO3 - Anhydrite 2.294e-02 2.040e-02 2.380e-02 CaSO4 - CH2O 4.248e-03 2.509e-03 5.833e-03 CH2O - Goethite 9.936e-04 5.218e-04 1.424e-03 FeOOH - Pyrite -9.942e-04 -1.424e-03 -5.235e-04 FeS2 - MgX2 -7.653e-03 -8.578e-03 -6.972e-03 MgX2 - NaX 1.531e-02 1.394e-02 1.716e-02 NaX - Halite 1.531e-02 1.429e-02 1.633e-02 NaCl - Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl +Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm) + Dolomite 1.120e-02 1.022e-02 1.194e-02 CaMg(CO3)2 ( 1.06, 0.49) + Calcite -2.404e-02 -2.597e-02 -2.113e-02 CaCO3 ( 0.46, 0.44) + Anhydrite 2.293e-02 2.037e-02 2.378e-02 CaSO4 ( -2.35, -0.07) + CH2O 4.222e-03 2.482e-03 5.808e-03 CH2O ( , ) + Goethite 9.867e-04 5.146e-04 1.418e-03 FeOOH ( , ) + Pyrite -9.873e-04 -1.417e-03 -5.163e-04 FeS2 ( , ) + MgX2 -7.665e-03 -8.591e-03 -6.972e-03 MgX2 ( , ) + NaX 1.533e-02 1.394e-02 1.718e-02 NaX ( , ) + Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.06) + Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.57) Redox mole transfers: - Fe(3) 9.936e-04 - H(0) -1.182e-09 - S(-2) -2.248e-03 + Fe(3) 9.867e-04 + H(0) -1.177e-09 + S(-2) -2.235e-03 -Sum of residuals (epsilons in documentation): 2.327e+00 -Sum of delta/uncertainty limit: 4.498e+00 +Sum of residuals (epsilons in documentation): 2.313e+00 +Sum of delta/uncertainty limit: 4.445e+00 Maximum fractional error in element concentration: 5.000e-02 Model contains minimum number of phases. @@ -466,7 +483,7 @@ Solution 1: Recharge number 3 Input Delta Input+Delta pH 7.550e+00 + 0.000e+00 = 7.550e+00 - Alkalinity 4.016e-03 + 1.061e-04 = 4.122e-03 + Alkalinity 4.016e-03 + 1.063e-04 = 4.122e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 Ca 1.200e-03 + 0.000e+00 = 1.200e-03 @@ -490,17 +507,17 @@ Solution 2: Mysse Input Delta Input+Delta pH 6.610e+00 + 0.000e+00 = 6.610e+00 - Alkalinity 5.262e-03 + 0.000e+00 = 5.262e-03 + Alkalinity 5.286e-03 + 0.000e+00 = 5.286e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 6.870e-03 + -3.435e-04 = 6.527e-03 - Ca 1.128e-02 + -1.232e-04 = 1.116e-02 + C(4) 6.870e-03 + -3.426e-04 = 6.527e-03 + Ca 1.128e-02 + 0.000e+00 = 1.128e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 - H(0) 1.182e-09 + 0.000e+00 = 1.182e-09 + H(0) 1.177e-09 + 0.000e+00 = 1.177e-09 K 2.540e-03 + 0.000e+00 = 2.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03 - Na 3.189e-02 + -1.007e-03 = 3.088e-02 + Na 3.189e-02 + -1.229e-03 = 3.066e-02 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 @@ -513,7 +530,7 @@ Solution 2: Mysse Isotopic composition of phases: 13C Dolomite 3 + 2 = 5 13C Calcite -1.5 + -1 = -2.5 - 34S Anhydrite 13.5 + -0.164871 = 13.3351 + 34S Anhydrite 13.5 + -0.146069 = 13.3539 13C CH2O -25 + 5 = -20 34S Pyrite -22 + 2 = -20 @@ -521,25 +538,25 @@ Solution fractions: Minimum Maximum Solution 1 1.000e+00 1.000e+00 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00 -Phase mole transfers: Minimum Maximum - Dolomite 5.474e-03 4.995e-03 5.839e-03 CaMg(CO3)2 - Calcite -1.223e-02 -1.337e-02 -1.069e-02 CaCO3 - Anhydrite 2.255e-02 2.040e-02 2.298e-02 CaSO4 - CH2O 3.512e-03 2.509e-03 4.299e-03 CH2O - Goethite 7.973e-04 5.218e-04 1.015e-03 FeOOH - Pyrite -7.979e-04 -1.015e-03 -5.235e-04 FeS2 - Ca.75Mg.25X2 -7.777e-03 -8.578e-03 -6.972e-03 Ca.75Mg.25X2 - NaX 1.555e-02 1.394e-02 1.716e-02 NaX - Halite 1.531e-02 1.429e-02 1.633e-02 NaCl - Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl +Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm) + Dolomite 5.446e-03 4.995e-03 5.842e-03 CaMg(CO3)2 ( 1.06, 0.49) + Calcite -1.215e-02 -1.337e-02 -1.066e-02 CaCO3 ( 0.46, 0.44) + Anhydrite 2.254e-02 2.037e-02 2.298e-02 CaSO4 ( -2.35, -0.07) + CH2O 3.488e-03 2.482e-03 4.301e-03 CH2O ( , ) + Goethite 7.909e-04 5.146e-04 1.016e-03 FeOOH ( , ) + Pyrite -7.915e-04 -1.015e-03 -5.163e-04 FeS2 ( , ) + Ca.75Mg.25X2 -7.665e-03 -8.591e-03 -6.972e-03 Ca.75Mg.25X2 ( , ) + NaX 1.533e-02 1.394e-02 1.718e-02 NaX ( , ) + Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.06) + Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.57) Redox mole transfers: - Fe(3) 7.973e-04 - H(0) -1.182e-09 - S(-2) -1.856e-03 + Fe(3) 7.909e-04 + H(0) -1.177e-09 + S(-2) -1.843e-03 -Sum of residuals (epsilons in documentation): 3.402e+00 -Sum of delta/uncertainty limit: 7.461e+00 +Sum of residuals (epsilons in documentation): 3.321e+00 +Sum of delta/uncertainty limit: 7.370e+00 Maximum fractional error in element concentration: 5.000e-02 Model contains minimum number of phases. @@ -560,7 +577,3 @@ End of simulation. Reading input data for simulation 2. ------------------------------------ -------------------------------- -End of Run after 0.038 Seconds. -------------------------------- - diff --git a/ex19.out b/ex19.out index 3919e247..32b57c60 100644 --- a/ex19.out +++ b/ex19.out @@ -68,7 +68,3 @@ Reading input data for simulation 1. -end PRINT reset false -------------------------------- -End of Run after 0.016 Seconds. -------------------------------- - diff --git a/ex19b.out b/ex19b.out index f623be52..effb8a87 100644 --- a/ex19b.out +++ b/ex19b.out @@ -22,7 +22,3 @@ Reading input data for simulation 1. TITLE Example 19B.--Cd sorption on X, Hfo and OC in loamy soil PRINT reset false -------------------------------- -End of Run after 0.049 Seconds. -------------------------------- - diff --git a/ex2.out b/ex2.out index ed2bf1c6..ef3ccc3c 100644 --- a/ex2.out +++ b/ex2.out @@ -68,16 +68,15 @@ Initial solution 1. Pure water pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89002 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.007e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.217e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 Iterations = 0 @@ -87,7 +86,7 @@ Initial solution 1. Pure water ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 @@ -137,16 +136,15 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.855e-01 pH = 7.066 Charge balance pe = 10.745 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 2259 - Density (g/cm³) = 0.99908 + Specific Conductance (µS/cm, 25°C) = 2269 + Density (g/cm³) = 0.99907 Volume (L) = 0.96736 + Viscosity (mPa s) = 0.89989 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.174e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -156,7 +154,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.855e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.431e-07 1.178e-07 -6.845 -6.929 -0.084 -3.90 H+ 9.975e-08 8.589e-08 -7.001 -7.066 -0.065 0.00 @@ -172,10 +170,11 @@ O(0) 2.879e-15 O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 30.40 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -118.112 -118.196 -0.084 20.77 - H2S 0.000e+00 0.000e+00 -118.325 -118.320 0.004 37.16 + H2S 0.000e+00 0.000e+00 -118.325 -118.320 0.004 36.27 S-2 0.000e+00 0.000e+00 -123.736 -124.048 -0.312 (0) + (H2S)2 0.000e+00 0.000e+00 -237.923 -237.919 0.004 30.09 S(6) 1.505e-02 - SO4-2 1.043e-02 5.067e-03 -1.982 -2.295 -0.314 15.16 + SO4-2 1.043e-02 5.067e-03 -1.982 -2.295 -0.314 15.44 CaSO4 4.611e-03 4.656e-03 -2.336 -2.332 0.004 7.50 HSO4- 5.088e-08 4.231e-08 -7.293 -7.374 -0.080 40.44 CaHSO4+ 3.161e-09 2.629e-09 -8.500 -8.580 -0.080 (0) @@ -188,7 +187,7 @@ S(6) 1.505e-02 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 + H2S(g) -117.33 -125.26 -7.94 H2S O2(g) -11.95 -14.84 -2.89 O2 Sulfur -87.58 -82.70 4.88 S @@ -220,16 +219,15 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 pH = 7.052 Charge balance pe = 10.676 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 26°C) = 2312 - Density (g/cm³) = 0.99882 + Specific Conductance (µS/cm, 26°C) = 2320 + Density (g/cm³) = 0.99882 Volume (L) = 0.96762 + Viscosity (mPa s) = 0.87981 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.180e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 26.00 + Temperature (°C) = 26.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -239,7 +237,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.496e-07 1.231e-07 -6.825 -6.910 -0.085 -3.86 H+ 1.030e-07 8.863e-08 -6.987 -7.052 -0.065 0.00 @@ -255,10 +253,11 @@ O(0) 2.878e-15 O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 30.48 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -117.584 -117.669 -0.085 20.81 - H2S 0.000e+00 0.000e+00 -117.797 -117.793 0.004 37.17 + H2S 0.000e+00 0.000e+00 -117.797 -117.793 0.004 36.51 S-2 0.000e+00 0.000e+00 -123.192 -123.505 -0.313 (0) + (H2S)2 0.000e+00 0.000e+00 -236.857 -236.853 0.004 30.05 S(6) 1.509e-02 - SO4-2 1.045e-02 5.066e-03 -1.981 -2.295 -0.314 15.29 + SO4-2 1.045e-02 5.066e-03 -1.981 -2.295 -0.314 15.57 CaSO4 4.645e-03 4.690e-03 -2.333 -2.329 0.004 7.54 HSO4- 5.369e-08 4.462e-08 -7.270 -7.350 -0.080 40.50 CaHSO4+ 3.335e-09 2.772e-09 -8.477 -8.557 -0.080 (0) @@ -271,7 +270,7 @@ S(6) 1.509e-02 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 + H2S(g) -116.79 -124.72 -7.93 H2S O2(g) -11.94 -14.84 -2.90 O2 Sulfur -87.20 -82.34 4.86 S @@ -302,17 +301,16 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 ----------------------------Description of solution---------------------------- pH = 7.039 Charge balance - pe = 10.608 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 27°C) = 2364 - Density (g/cm³) = 0.99855 - Volume (L) = 0.96788 + pe = 10.607 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 27°C) = 2370 + Density (g/cm³) = 0.99855 + Volume (L) = 0.96789 + Viscosity (mPa s) = 0.86044 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.185e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 27.00 + Temperature (°C) = 27.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 @@ -322,7 +320,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.564e-07 1.287e-07 -6.806 -6.891 -0.085 -3.83 H+ 1.063e-07 9.144e-08 -6.974 -7.039 -0.065 0.00 @@ -332,16 +330,17 @@ Ca 1.514e-02 CaSO4 4.677e-03 4.722e-03 -2.330 -2.326 0.004 7.57 CaOH+ 1.128e-08 9.371e-09 -7.948 -8.028 -0.080 (0) CaHSO4+ 3.517e-09 2.922e-09 -8.454 -8.534 -0.080 (0) -H(0) 7.005e-39 - H2 3.503e-39 3.537e-39 -38.456 -38.451 0.004 28.60 -O(0) 2.887e-15 - O2 1.443e-15 1.457e-15 -14.841 -14.836 0.004 30.55 +H(0) 7.029e-39 + H2 3.515e-39 3.549e-39 -38.454 -38.450 0.004 28.60 +O(0) 2.867e-15 + O2 1.434e-15 1.448e-15 -14.844 -14.839 0.004 30.55 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -117.064 -117.149 -0.085 20.85 - H2S 0.000e+00 0.000e+00 -117.275 -117.271 0.004 37.17 - S-2 0.000e+00 0.000e+00 -122.655 -122.969 -0.313 (0) + HS- 0.000e+00 0.000e+00 -117.058 -117.143 -0.085 20.85 + H2S 0.000e+00 0.000e+00 -117.270 -117.265 0.004 36.75 + S-2 0.000e+00 0.000e+00 -122.649 -122.963 -0.313 (0) + (H2S)2 0.000e+00 0.000e+00 -235.792 -235.787 0.004 30.00 S(6) 1.514e-02 - SO4-2 1.046e-02 5.065e-03 -1.980 -2.295 -0.315 15.42 + SO4-2 1.046e-02 5.065e-03 -1.980 -2.295 -0.315 15.69 CaSO4 4.677e-03 4.722e-03 -2.330 -2.326 0.004 7.57 HSO4- 5.663e-08 4.705e-08 -7.247 -7.327 -0.080 40.57 CaHSO4+ 3.517e-09 2.922e-09 -8.454 -8.534 -0.080 (0) @@ -352,11 +351,11 @@ S(6) 1.514e-02 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 + H2(g) -35.34 -38.45 -3.11 H2 H2O(g) -1.45 -0.00 1.45 H2O - H2S(g) -116.20 -124.19 -7.99 H2S + H2S(g) -116.25 -124.18 -7.93 H2S O2(g) -11.93 -14.84 -2.91 O2 - Sulfur -86.81 -81.98 4.84 S + Sulfur -86.81 -81.97 4.84 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -386,16 +385,15 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 pH = 7.025 Charge balance pe = 10.539 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 28°C) = 2417 - Density (g/cm³) = 0.99828 + Specific Conductance (µS/cm, 28°C) = 2420 + Density (g/cm³) = 0.99827 Volume (L) = 0.96816 + Viscosity (mPa s) = 0.84175 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.189e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 28.00 + Temperature (°C) = 28.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 @@ -405,7 +403,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.634e-07 1.344e-07 -6.787 -6.872 -0.085 -3.79 H+ 1.096e-07 9.432e-08 -6.960 -7.025 -0.065 0.00 @@ -421,10 +419,11 @@ O(0) 2.870e-15 O2 1.435e-15 1.449e-15 -14.843 -14.839 0.004 30.63 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -116.539 -116.624 -0.085 20.89 - H2S 0.000e+00 0.000e+00 -116.750 -116.745 0.004 37.18 + H2S 0.000e+00 0.000e+00 -116.750 -116.745 0.004 36.98 S-2 0.000e+00 0.000e+00 -122.114 -122.428 -0.314 (0) + (H2S)2 0.000e+00 0.000e+00 -234.741 -234.737 0.004 29.96 S(6) 1.518e-02 - SO4-2 1.047e-02 5.063e-03 -1.980 -2.296 -0.316 15.53 + SO4-2 1.047e-02 5.063e-03 -1.980 -2.296 -0.316 15.80 CaSO4 4.708e-03 4.754e-03 -2.327 -2.323 0.004 7.61 HSO4- 5.973e-08 4.961e-08 -7.224 -7.304 -0.081 40.63 CaHSO4+ 3.708e-09 3.080e-09 -8.431 -8.511 -0.081 (0) @@ -437,7 +436,7 @@ S(6) 1.518e-02 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -35.18 -38.29 -3.11 H2 H2O(g) -1.43 -0.00 1.43 H2O - H2S(g) -115.66 -123.65 -7.99 H2S + H2S(g) -115.72 -123.65 -7.93 H2S O2(g) -11.93 -14.84 -2.91 O2 Sulfur -86.43 -81.62 4.81 S @@ -469,16 +468,15 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 pH = 7.012 Charge balance pe = 10.472 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 29°C) = 2469 - Density (g/cm³) = 0.99799 + Specific Conductance (µS/cm, 29°C) = 2470 + Density (g/cm³) = 0.99799 Volume (L) = 0.96844 + Viscosity (mPa s) = 0.82371 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.193e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 29.00 + Temperature (°C) = 29.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -488,7 +486,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.706e-07 1.403e-07 -6.768 -6.853 -0.085 -3.76 H+ 1.131e-07 9.726e-08 -6.947 -7.012 -0.065 0.00 @@ -504,10 +502,11 @@ O(0) 2.887e-15 O2 1.444e-15 1.458e-15 -14.841 -14.836 0.004 30.70 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -116.028 -116.113 -0.085 20.93 - H2S 0.000e+00 0.000e+00 -116.238 -116.233 0.004 37.18 + H2S 0.000e+00 0.000e+00 -116.238 -116.233 0.004 37.21 S-2 0.000e+00 0.000e+00 -121.587 -121.901 -0.315 (0) + (H2S)2 0.000e+00 0.000e+00 -233.707 -233.703 0.004 29.91 S(6) 1.522e-02 - SO4-2 1.048e-02 5.060e-03 -1.980 -2.296 -0.316 15.64 + SO4-2 1.048e-02 5.060e-03 -1.980 -2.296 -0.316 15.91 CaSO4 4.738e-03 4.783e-03 -2.324 -2.320 0.004 7.64 HSO4- 6.298e-08 5.228e-08 -7.201 -7.282 -0.081 40.69 CaHSO4+ 3.908e-09 3.244e-09 -8.408 -8.489 -0.081 (0) @@ -520,7 +519,7 @@ S(6) 1.522e-02 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -35.03 -38.14 -3.11 H2 H2O(g) -1.40 -0.00 1.40 H2O - H2S(g) -115.14 -123.12 -7.98 H2S + H2S(g) -115.20 -123.12 -7.93 H2S O2(g) -11.92 -14.84 -2.92 O2 Sulfur -86.06 -81.27 4.79 S @@ -551,17 +550,16 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 ----------------------------Description of solution---------------------------- pH = 6.999 Charge balance - pe = 10.405 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 30°C) = 2522 - Density (g/cm³) = 0.99770 - Volume (L) = 0.96873 + pe = 10.404 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 30°C) = 2521 + Density (g/cm³) = 0.99769 + Volume (L) = 0.96874 + Viscosity (mPa s) = 0.80628 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.196e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 30.00 + Temperature (°C) = 30.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -571,7 +569,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.781e-07 1.463e-07 -6.749 -6.835 -0.085 -3.73 H+ 1.166e-07 1.003e-07 -6.933 -6.999 -0.066 0.00 @@ -581,16 +579,17 @@ Ca 1.526e-02 CaSO4 4.766e-03 4.812e-03 -2.322 -2.318 0.004 7.68 CaOH+ 1.028e-08 8.533e-09 -7.988 -8.069 -0.081 (0) CaHSO4+ 4.117e-09 3.416e-09 -8.385 -8.466 -0.081 (0) -H(0) 2.082e-38 - H2 1.041e-38 1.051e-38 -37.983 -37.978 0.004 28.60 -O(0) 2.885e-15 - O2 1.443e-15 1.457e-15 -14.841 -14.837 0.004 30.77 +H(0) 2.086e-38 + H2 1.043e-38 1.053e-38 -37.982 -37.977 0.004 28.60 +O(0) 2.873e-15 + O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 30.77 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -115.514 -115.600 -0.085 20.97 - H2S 0.000e+00 0.000e+00 -115.723 -115.719 0.004 37.18 - S-2 0.000e+00 0.000e+00 -121.057 -121.373 -0.315 (0) + HS- 0.000e+00 0.000e+00 -115.511 -115.596 -0.085 20.97 + H2S 0.000e+00 0.000e+00 -115.719 -115.715 0.004 37.42 + S-2 0.000e+00 0.000e+00 -121.054 -121.369 -0.315 (0) + (H2S)2 0.000e+00 0.000e+00 -232.660 -232.656 0.004 29.87 S(6) 1.526e-02 - SO4-2 1.049e-02 5.056e-03 -1.979 -2.296 -0.317 15.75 + SO4-2 1.049e-02 5.056e-03 -1.979 -2.296 -0.317 16.01 CaSO4 4.766e-03 4.812e-03 -2.322 -2.318 0.004 7.68 HSO4- 6.639e-08 5.509e-08 -7.178 -7.259 -0.081 40.74 CaHSO4+ 4.117e-09 3.416e-09 -8.385 -8.466 -0.081 (0) @@ -603,7 +602,7 @@ S(6) 1.526e-02 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) -114.62 -122.60 -7.98 H2S + H2S(g) -114.67 -122.59 -7.93 H2S O2(g) -11.91 -14.84 -2.93 O2 Sulfur -85.68 -80.91 4.77 S @@ -635,16 +634,15 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 pH = 6.986 Charge balance pe = 10.338 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 31°C) = 2574 - Density (g/cm³) = 0.99739 - Volume (L) = 0.96903 + Specific Conductance (µS/cm, 31°C) = 2571 + Density (g/cm³) = 0.99739 + Volume (L) = 0.96904 + Viscosity (mPa s) = 0.78944 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.198e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 31.00 + Temperature (°C) = 31.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -654,7 +652,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.858e-07 1.526e-07 -6.731 -6.816 -0.085 -3.71 H+ 1.202e-07 1.033e-07 -6.920 -6.986 -0.066 0.00 @@ -670,10 +668,11 @@ O(0) 2.890e-15 O2 1.445e-15 1.459e-15 -14.840 -14.836 0.004 30.84 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -115.007 -115.092 -0.085 21.00 - H2S 0.000e+00 0.000e+00 -115.214 -115.210 0.004 37.19 + H2S 0.000e+00 0.000e+00 -115.214 -115.210 0.004 37.64 S-2 0.000e+00 0.000e+00 -120.533 -120.849 -0.316 (0) + (H2S)2 0.000e+00 0.000e+00 -231.640 -231.635 0.004 29.82 S(6) 1.529e-02 - SO4-2 1.050e-02 5.052e-03 -1.979 -2.297 -0.318 15.85 + SO4-2 1.050e-02 5.052e-03 -1.979 -2.297 -0.318 16.11 CaSO4 4.792e-03 4.839e-03 -2.319 -2.315 0.004 7.71 HSO4- 6.997e-08 5.804e-08 -7.155 -7.236 -0.081 40.80 CaHSO4+ 4.335e-09 3.596e-09 -8.363 -8.444 -0.081 (0) @@ -686,7 +685,7 @@ S(6) 1.529e-02 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) -114.10 -122.08 -7.98 H2S + H2S(g) -114.15 -122.08 -7.93 H2S O2(g) -11.90 -14.84 -2.93 O2 Sulfur -85.31 -80.56 4.74 S @@ -718,16 +717,15 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 pH = 6.973 Charge balance pe = 10.271 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 32°C) = 2627 - Density (g/cm³) = 0.99708 - Volume (L) = 0.96934 + Specific Conductance (µS/cm, 32°C) = 2620 + Density (g/cm³) = 0.99708 + Volume (L) = 0.96935 + Viscosity (mPa s) = 0.77316 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.200e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 32.00 + Temperature (°C) = 32.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -737,7 +735,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.938e-07 1.591e-07 -6.713 -6.798 -0.086 -3.68 H+ 1.239e-07 1.065e-07 -6.907 -6.973 -0.066 0.00 @@ -753,10 +751,11 @@ O(0) 2.873e-15 O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 30.91 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -114.495 -114.581 -0.086 21.04 - H2S 0.000e+00 0.000e+00 -114.702 -114.697 0.004 37.19 + H2S 0.000e+00 0.000e+00 -114.702 -114.697 0.004 37.85 S-2 0.000e+00 0.000e+00 -120.006 -120.323 -0.316 (0) + (H2S)2 0.000e+00 0.000e+00 -230.605 -230.601 0.004 29.78 S(6) 1.532e-02 - SO4-2 1.050e-02 5.047e-03 -1.979 -2.297 -0.318 15.94 + SO4-2 1.050e-02 5.047e-03 -1.979 -2.297 -0.318 16.19 CaSO4 4.818e-03 4.864e-03 -2.317 -2.313 0.004 7.74 HSO4- 7.372e-08 6.113e-08 -7.132 -7.214 -0.081 40.85 CaHSO4+ 4.563e-09 3.784e-09 -8.341 -8.422 -0.081 (0) @@ -769,7 +768,7 @@ S(6) 1.532e-02 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 -121.55 -7.98 H2S + H2S(g) -113.63 -121.55 -7.92 H2S O2(g) -11.90 -14.84 -2.94 O2 Sulfur -84.93 -80.21 4.72 S @@ -801,16 +800,15 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 pH = 6.960 Charge balance pe = 10.206 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 33°C) = 2679 - Density (g/cm³) = 0.99676 + Specific Conductance (µS/cm, 33°C) = 2670 + Density (g/cm³) = 0.99675 Volume (L) = 0.96966 + Viscosity (mPa s) = 0.75742 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.201e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 33.00 + Temperature (°C) = 33.00 Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 @@ -820,7 +818,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.020e-07 1.658e-07 -6.695 -6.780 -0.086 -3.66 H+ 1.276e-07 1.097e-07 -6.894 -6.960 -0.066 0.00 @@ -836,10 +834,11 @@ O(0) 2.888e-15 O2 1.444e-15 1.458e-15 -14.840 -14.836 0.004 30.97 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -113.998 -114.083 -0.086 21.07 - H2S 0.000e+00 0.000e+00 -114.202 -114.198 0.004 37.19 + H2S 0.000e+00 0.000e+00 -114.202 -114.198 0.004 38.05 S-2 0.000e+00 0.000e+00 -119.493 -119.810 -0.317 (0) + (H2S)2 0.000e+00 0.000e+00 -229.596 -229.592 0.004 29.73 S(6) 1.534e-02 - SO4-2 1.050e-02 5.042e-03 -1.979 -2.297 -0.319 16.03 + SO4-2 1.050e-02 5.042e-03 -1.979 -2.297 -0.319 16.27 CaSO4 4.841e-03 4.889e-03 -2.315 -2.311 0.004 7.77 HSO4- 7.765e-08 6.436e-08 -7.110 -7.191 -0.081 40.90 CaHSO4+ 4.801e-09 3.980e-09 -8.319 -8.400 -0.081 (0) @@ -852,7 +851,7 @@ S(6) 1.534e-02 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 + H2S(g) -113.12 -121.04 -7.92 H2S O2(g) -11.89 -14.84 -2.95 O2 Sulfur -84.57 -79.87 4.70 S @@ -884,16 +883,15 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 pH = 6.947 Charge balance pe = 10.140 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 34°C) = 2731 - Density (g/cm³) = 0.99643 + Specific Conductance (µS/cm, 34°C) = 2720 + Density (g/cm³) = 0.99642 Volume (L) = 0.96999 + Viscosity (mPa s) = 0.74219 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.201e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 34.00 + Temperature (°C) = 34.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -903,7 +901,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.104e-07 1.727e-07 -6.677 -6.763 -0.086 -3.64 H+ 1.315e-07 1.129e-07 -6.881 -6.947 -0.066 0.00 @@ -919,10 +917,11 @@ O(0) 2.881e-15 O2 1.440e-15 1.454e-15 -14.842 -14.837 0.004 31.04 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -113.496 -113.582 -0.086 21.10 - H2S 0.000e+00 0.000e+00 -113.699 -113.695 0.004 37.20 + H2S 0.000e+00 0.000e+00 -113.699 -113.695 0.004 38.25 S-2 0.000e+00 0.000e+00 -118.976 -119.293 -0.318 (0) + (H2S)2 0.000e+00 0.000e+00 -228.581 -228.577 0.004 29.68 S(6) 1.537e-02 - SO4-2 1.050e-02 5.036e-03 -1.979 -2.298 -0.319 16.12 + SO4-2 1.050e-02 5.036e-03 -1.979 -2.298 -0.319 16.35 CaSO4 4.864e-03 4.911e-03 -2.313 -2.309 0.004 7.80 HSO4- 8.176e-08 6.775e-08 -7.087 -7.169 -0.082 40.95 CaHSO4+ 5.049e-09 4.184e-09 -8.297 -8.378 -0.082 (0) @@ -935,7 +934,7 @@ S(6) 1.537e-02 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) -112.56 -120.53 -7.97 H2S + H2S(g) -112.61 -120.53 -7.92 H2S O2(g) -11.89 -14.84 -2.95 O2 Sulfur -84.20 -79.52 4.68 S @@ -967,16 +966,15 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 pH = 6.935 Charge balance pe = 10.074 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 35°C) = 2784 - Density (g/cm³) = 0.99609 + Specific Conductance (µS/cm, 35°C) = 2769 + Density (g/cm³) = 0.99608 Volume (L) = 0.97032 + Viscosity (mPa s) = 0.72744 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.200e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 35.00 + Temperature (°C) = 35.00 Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 @@ -986,7 +984,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.192e-07 1.798e-07 -6.659 -6.745 -0.086 -3.62 H+ 1.354e-07 1.163e-07 -6.868 -6.935 -0.066 0.00 @@ -1002,10 +1000,11 @@ O(0) 2.875e-15 O2 1.437e-15 1.451e-15 -14.842 -14.838 0.004 31.10 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -112.999 -113.085 -0.086 21.12 - H2S 0.000e+00 0.000e+00 -113.200 -113.196 0.004 37.20 + H2S 0.000e+00 0.000e+00 -113.200 -113.196 0.004 38.44 S-2 0.000e+00 0.000e+00 -118.462 -118.780 -0.318 (0) + (H2S)2 0.000e+00 0.000e+00 -227.574 -227.569 0.004 29.63 S(6) 1.539e-02 - SO4-2 1.050e-02 5.029e-03 -1.979 -2.299 -0.320 16.20 + SO4-2 1.050e-02 5.029e-03 -1.979 -2.299 -0.320 16.42 CaSO4 4.885e-03 4.932e-03 -2.311 -2.307 0.004 7.83 HSO4- 8.607e-08 7.130e-08 -7.065 -7.147 -0.082 40.99 CaHSO4+ 5.308e-09 4.397e-09 -8.275 -8.357 -0.082 (0) @@ -1018,7 +1017,7 @@ S(6) 1.539e-02 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -34.09 -37.21 -3.12 H2 H2O(g) -1.26 -0.00 1.26 H2O - H2S(g) -112.05 -120.02 -7.97 H2S + H2S(g) -112.10 -120.02 -7.92 H2S O2(g) -11.88 -14.84 -2.96 O2 Sulfur -83.83 -79.18 4.66 S @@ -1050,26 +1049,25 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 pH = 6.922 Charge balance pe = 10.010 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 36°C) = 2836 - Density (g/cm³) = 0.99574 + Specific Conductance (µS/cm, 36°C) = 2818 + Density (g/cm³) = 0.99574 Volume (L) = 0.97066 + Viscosity (mPa s) = 0.71317 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.199e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 36.00 - Electrical balance (eq) = -1.211e-09 + Temperature (°C) = 36.00 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 16 Total H = 1.070719e+02 Total O = 5.359535e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.282e-07 1.871e-07 -6.642 -6.728 -0.086 -3.60 H+ 1.394e-07 1.196e-07 -6.856 -6.922 -0.066 0.00 @@ -1080,15 +1078,16 @@ Ca 1.540e-02 CaOH+ 8.576e-09 7.102e-09 -8.067 -8.149 -0.082 (0) CaHSO4+ 5.578e-09 4.619e-09 -8.254 -8.335 -0.082 (0) H(0) 1.728e-37 - H2 8.642e-38 8.726e-38 -37.063 -37.059 0.004 28.60 -O(0) 2.874e-15 - O2 1.437e-15 1.451e-15 -14.843 -14.838 0.004 31.16 + H2 8.638e-38 8.722e-38 -37.064 -37.059 0.004 28.60 +O(0) 2.877e-15 + O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 31.16 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -112.506 -112.592 -0.086 21.15 - H2S 0.000e+00 0.000e+00 -112.706 -112.702 0.004 37.20 - S-2 0.000e+00 0.000e+00 -117.954 -118.273 -0.319 (0) + HS- 0.000e+00 0.000e+00 -112.507 -112.593 -0.086 21.15 + H2S 0.000e+00 0.000e+00 -112.707 -112.702 0.004 38.63 + S-2 0.000e+00 0.000e+00 -117.955 -118.273 -0.319 (0) + (H2S)2 0.000e+00 0.000e+00 -226.577 -226.573 0.004 29.58 S(6) 1.540e-02 - SO4-2 1.050e-02 5.021e-03 -1.979 -2.299 -0.320 16.27 + SO4-2 1.050e-02 5.021e-03 -1.979 -2.299 -0.320 16.48 CaSO4 4.905e-03 4.952e-03 -2.309 -2.305 0.004 7.86 HSO4- 9.058e-08 7.501e-08 -7.043 -7.125 -0.082 41.04 CaHSO4+ 5.578e-09 4.619e-09 -8.254 -8.335 -0.082 (0) @@ -1101,7 +1100,7 @@ S(6) 1.540e-02 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 -119.51 -7.97 H2S + H2S(g) -111.60 -119.52 -7.92 H2S O2(g) -11.88 -14.84 -2.96 O2 Sulfur -83.47 -78.84 4.63 S @@ -1133,26 +1132,25 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 pH = 6.910 Charge balance pe = -1.777 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 37°C) = 2888 - Density (g/cm³) = 0.99538 + Specific Conductance (µS/cm, 37°C) = 2867 + Density (g/cm³) = 0.99538 Volume (L) = 0.97101 + Viscosity (mPa s) = 0.69934 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.197e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 37.00 - Electrical balance (eq) = -1.216e-09 + Temperature (°C) = 37.00 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 54 + Iterations = 50 Total H = 1.070719e+02 Total O = 5.359542e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.375e-07 1.947e-07 -6.624 -6.711 -0.086 -3.59 H+ 1.434e-07 1.231e-07 -6.843 -6.910 -0.066 0.00 @@ -1162,16 +1160,17 @@ Ca 1.541e-02 CaSO4 4.923e-03 4.971e-03 -2.308 -2.304 0.004 7.88 CaOH+ 8.325e-09 6.892e-09 -8.080 -8.162 -0.082 (0) CaHSO4+ 5.859e-09 4.850e-09 -8.232 -8.314 -0.082 (0) -H(0) 6.796e-14 +H(0) 6.797e-14 H2 3.398e-14 3.431e-14 -13.469 -13.465 0.004 28.60 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -61.733 -61.728 0.004 31.22 -S(-2) 9.472e-19 - HS- 5.796e-19 4.752e-19 -18.237 -18.323 -0.086 21.17 - H2S 3.676e-19 3.711e-19 -18.435 -18.430 0.004 37.20 +S(-2) 9.473e-19 + HS- 5.797e-19 4.752e-19 -18.237 -18.323 -0.086 21.17 + H2S 3.676e-19 3.712e-19 -18.435 -18.430 0.004 38.82 S-2 2.142e-24 1.028e-24 -23.669 -23.988 -0.319 (0) + (H2S)2 9.464e-39 9.556e-39 -38.024 -38.020 0.004 29.53 S(6) 1.541e-02 - SO4-2 1.049e-02 5.013e-03 -1.979 -2.300 -0.321 16.34 + SO4-2 1.049e-02 5.013e-03 -1.979 -2.300 -0.321 16.54 CaSO4 4.923e-03 4.971e-03 -2.308 -2.304 0.004 7.88 HSO4- 9.530e-08 7.889e-08 -7.021 -7.103 -0.082 41.08 CaHSO4+ 5.859e-09 4.850e-09 -8.232 -8.314 -0.082 (0) @@ -1184,7 +1183,7 @@ S(6) 1.541e-02 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -10.34 -13.46 -3.12 H2 H2O(g) -1.21 -0.00 1.21 H2O - H2S(g) -17.27 -25.23 -7.97 H2S + H2S(g) -17.31 -25.23 -7.92 H2S O2(g) -58.76 -61.73 -2.97 O2 Sulfur -12.78 -8.17 4.61 S @@ -1216,16 +1215,15 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 pH = 6.898 Charge balance pe = 9.881 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 38°C) = 2939 - Density (g/cm³) = 0.99502 + Specific Conductance (µS/cm, 38°C) = 2916 + Density (g/cm³) = 0.99502 Volume (L) = 0.97137 + Viscosity (mPa s) = 0.68594 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.194e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 38.00 + Temperature (°C) = 38.00 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -1235,7 +1233,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.471e-07 2.025e-07 -6.607 -6.694 -0.086 -3.58 H+ 1.475e-07 1.266e-07 -6.831 -6.898 -0.066 0.00 @@ -1251,10 +1249,11 @@ O(0) 2.873e-15 O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.28 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -111.531 -111.617 -0.086 21.19 - H2S 0.000e+00 0.000e+00 -111.727 -111.722 0.004 37.21 + H2S 0.000e+00 0.000e+00 -111.727 -111.722 0.004 39.00 S-2 0.000e+00 0.000e+00 -116.947 -117.267 -0.320 (0) + (H2S)2 0.000e+00 0.000e+00 -224.599 -224.595 0.004 29.47 S(6) 1.543e-02 - SO4-2 1.049e-02 5.005e-03 -1.979 -2.301 -0.321 16.41 + SO4-2 1.049e-02 5.005e-03 -1.979 -2.301 -0.321 16.59 CaSO4 4.940e-03 4.988e-03 -2.306 -2.302 0.004 7.91 HSO4- 1.002e-07 8.295e-08 -6.999 -7.081 -0.082 41.12 CaHSO4+ 6.152e-09 5.091e-09 -8.211 -8.293 -0.082 (0) @@ -1267,7 +1266,7 @@ S(6) 1.543e-02 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 -118.51 -7.97 H2S + H2S(g) -110.60 -118.51 -7.92 H2S O2(g) -11.86 -14.84 -2.97 O2 Sulfur -82.76 -78.17 4.59 S @@ -1299,16 +1298,15 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 pH = 6.886 Charge balance pe = 9.848 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 39°C) = 2991 - Density (g/cm³) = 0.99465 + Specific Conductance (µS/cm, 39°C) = 2964 + Density (g/cm³) = 0.99465 Volume (L) = 0.97173 + Viscosity (mPa s) = 0.67295 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.191e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 39.00 + Temperature (°C) = 39.00 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 @@ -1318,7 +1316,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.570e-07 2.105e-07 -6.590 -6.677 -0.087 -3.56 H+ 1.517e-07 1.301e-07 -6.819 -6.886 -0.067 0.00 @@ -1334,10 +1332,11 @@ O(0) 3.801e-15 O2 1.901e-15 1.919e-15 -14.721 -14.717 0.004 31.34 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -111.291 -111.378 -0.087 21.21 - H2S 0.000e+00 0.000e+00 -111.485 -111.481 0.004 37.21 + H2S 0.000e+00 0.000e+00 -111.485 -111.481 0.004 39.18 S-2 0.000e+00 0.000e+00 -116.693 -117.013 -0.320 (0) + (H2S)2 0.000e+00 0.000e+00 -224.107 -224.103 0.004 29.42 S(6) 1.543e-02 - SO4-2 1.048e-02 4.995e-03 -1.980 -2.301 -0.322 16.47 + SO4-2 1.048e-02 4.995e-03 -1.980 -2.301 -0.322 16.63 CaSO4 4.955e-03 5.003e-03 -2.305 -2.301 0.004 7.94 HSO4- 1.054e-07 8.720e-08 -6.977 -7.060 -0.082 41.15 CaHSO4+ 6.456e-09 5.341e-09 -8.190 -8.272 -0.082 (0) @@ -1350,7 +1349,7 @@ S(6) 1.543e-02 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -33.55 -36.67 -3.13 H2 H2O(g) -1.16 -0.00 1.16 H2O - H2S(g) -110.30 -118.26 -7.96 H2S + H2S(g) -110.35 -118.26 -7.92 H2S O2(g) -11.74 -14.72 -2.98 O2 Sulfur -82.58 -78.01 4.57 S @@ -1382,16 +1381,15 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 pH = 6.874 Charge balance pe = 9.755 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 40°C) = 3042 - Density (g/cm³) = 0.99427 - Volume (L) = 0.97210 + Specific Conductance (µS/cm, 40°C) = 3012 + Density (g/cm³) = 0.99427 + Volume (L) = 0.97211 + Viscosity (mPa s) = 0.66036 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.187e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 40.00 + Temperature (°C) = 40.00 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -1401,7 +1399,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.671e-07 2.188e-07 -6.573 -6.660 -0.087 -3.55 H+ 1.559e-07 1.338e-07 -6.807 -6.874 -0.067 0.00 @@ -1417,10 +1415,11 @@ O(0) 2.896e-15 O2 1.448e-15 1.462e-15 -14.839 -14.835 0.004 31.40 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -110.576 -110.662 -0.087 21.23 - H2S 0.000e+00 0.000e+00 -110.767 -110.763 0.004 37.21 + H2S 0.000e+00 0.000e+00 -110.767 -110.763 0.004 39.35 S-2 0.000e+00 0.000e+00 -115.961 -116.282 -0.320 (0) + (H2S)2 0.000e+00 0.000e+00 -222.663 -222.659 0.004 29.37 S(6) 1.544e-02 - SO4-2 1.047e-02 4.985e-03 -1.980 -2.302 -0.322 16.53 + SO4-2 1.047e-02 4.985e-03 -1.980 -2.302 -0.322 16.67 CaSO4 4.969e-03 5.017e-03 -2.304 -2.300 0.004 7.96 HSO4- 1.108e-07 9.163e-08 -6.956 -7.038 -0.082 41.19 CaHSO4+ 6.773e-09 5.602e-09 -8.169 -8.252 -0.082 (0) @@ -1433,7 +1432,7 @@ S(6) 1.544e-02 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 -117.54 -7.96 H2S + H2S(g) -109.62 -117.54 -7.92 H2S O2(g) -11.85 -14.84 -2.98 O2 Sulfur -82.06 -77.51 4.55 S @@ -1465,16 +1464,15 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 pH = 6.862 Charge balance pe = 9.691 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 41°C) = 3093 - Density (g/cm³) = 0.99388 + Specific Conductance (µS/cm, 41°C) = 3060 + Density (g/cm³) = 0.99388 Volume (L) = 0.97248 + Viscosity (mPa s) = 0.64814 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.182e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 41.00 + Temperature (°C) = 41.00 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 @@ -1484,7 +1482,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.776e-07 2.273e-07 -6.557 -6.643 -0.087 -3.55 H+ 1.603e-07 1.374e-07 -6.795 -6.862 -0.067 0.00 @@ -1500,10 +1498,11 @@ O(0) 2.876e-15 O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 31.46 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -110.093 -110.180 -0.087 21.25 - H2S 0.000e+00 0.000e+00 -110.283 -110.279 0.004 37.22 + H2S 0.000e+00 0.000e+00 -110.283 -110.279 0.004 39.52 S-2 0.000e+00 0.000e+00 -115.464 -115.785 -0.321 (0) + (H2S)2 0.000e+00 0.000e+00 -221.686 -221.681 0.004 29.31 S(6) 1.544e-02 - SO4-2 1.046e-02 4.975e-03 -1.981 -2.303 -0.323 16.58 + SO4-2 1.046e-02 4.975e-03 -1.981 -2.303 -0.323 16.71 CaSO4 4.982e-03 5.030e-03 -2.303 -2.298 0.004 7.99 HSO4- 1.164e-07 9.626e-08 -6.934 -7.017 -0.083 41.22 CaHSO4+ 7.102e-09 5.872e-09 -8.149 -8.231 -0.083 (0) @@ -1516,7 +1515,7 @@ S(6) 1.544e-02 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 + H2S(g) -109.13 -117.04 -7.92 H2S O2(g) -11.85 -14.84 -2.99 O2 Sulfur -81.70 -77.17 4.53 S @@ -1548,16 +1547,15 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 pH = 6.850 Charge balance pe = 9.628 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 42°C) = 3144 - Density (g/cm³) = 0.99348 + Specific Conductance (µS/cm, 42°C) = 3108 + Density (g/cm³) = 0.99348 Volume (L) = 0.97287 + Viscosity (mPa s) = 0.63629 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.177e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 42.00 + Temperature (°C) = 42.00 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 @@ -1567,7 +1565,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.884e-07 2.361e-07 -6.540 -6.627 -0.087 -3.54 H+ 1.646e-07 1.412e-07 -6.783 -6.850 -0.067 0.00 @@ -1577,16 +1575,17 @@ Ca 1.544e-02 CaSO4 4.993e-03 5.042e-03 -2.302 -2.297 0.004 8.01 CaHSO4+ 7.443e-09 6.153e-09 -8.128 -8.211 -0.083 (0) CaOH+ 7.197e-09 5.949e-09 -8.143 -8.226 -0.083 (0) -H(0) 1.320e-36 - H2 6.602e-37 6.665e-37 -36.180 -36.176 0.004 28.59 -O(0) 2.879e-15 - O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 31.51 +H(0) 1.318e-36 + H2 6.588e-37 6.652e-37 -36.181 -36.177 0.004 28.59 +O(0) 2.890e-15 + O2 1.445e-15 1.459e-15 -14.840 -14.836 0.004 31.51 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -109.621 -109.708 -0.087 21.27 - H2S 0.000e+00 0.000e+00 -109.808 -109.804 0.004 37.22 - S-2 0.000e+00 0.000e+00 -114.976 -115.297 -0.321 (0) + HS- 0.000e+00 0.000e+00 -109.625 -109.712 -0.087 21.27 + H2S 0.000e+00 0.000e+00 -109.812 -109.808 0.004 39.69 + S-2 0.000e+00 0.000e+00 -114.980 -115.301 -0.321 (0) + (H2S)2 0.000e+00 0.000e+00 -220.735 -220.731 0.004 29.26 S(6) 1.544e-02 - SO4-2 1.044e-02 4.964e-03 -1.981 -2.304 -0.323 16.63 + SO4-2 1.044e-02 4.964e-03 -1.981 -2.304 -0.323 16.74 CaSO4 4.993e-03 5.042e-03 -2.302 -2.297 0.004 8.01 HSO4- 1.223e-07 1.011e-07 -6.913 -6.995 -0.083 41.26 CaHSO4+ 7.443e-09 6.153e-09 -8.128 -8.211 -0.083 (0) @@ -1599,9 +1598,9 @@ S(6) 1.544e-02 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 + H2S(g) -108.65 -116.56 -7.92 H2S O2(g) -11.84 -14.84 -2.99 O2 - Sulfur -81.35 -76.85 4.51 S + Sulfur -81.36 -76.85 4.51 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1631,16 +1630,15 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 pH = 6.839 Charge balance pe = 9.566 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 43°C) = 3194 - Density (g/cm³) = 0.99308 + Specific Conductance (µS/cm, 43°C) = 3155 + Density (g/cm³) = 0.99308 Volume (L) = 0.97326 + Viscosity (mPa s) = 0.62478 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.171e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 43.00 + Temperature (°C) = 43.00 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 @@ -1650,7 +1648,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.996e-07 2.452e-07 -6.523 -6.611 -0.087 -3.54 H+ 1.691e-07 1.450e-07 -6.772 -6.839 -0.067 0.00 @@ -1666,10 +1664,11 @@ O(0) 2.879e-15 O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 31.57 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -109.151 -109.238 -0.087 21.28 - H2S 0.000e+00 0.000e+00 -109.336 -109.332 0.004 37.22 + H2S 0.000e+00 0.000e+00 -109.336 -109.332 0.004 39.86 S-2 0.000e+00 0.000e+00 -114.491 -114.813 -0.322 (0) + (H2S)2 0.000e+00 0.000e+00 -219.775 -219.771 0.004 29.20 S(6) 1.543e-02 - SO4-2 1.043e-02 4.952e-03 -1.982 -2.305 -0.323 16.67 + SO4-2 1.043e-02 4.952e-03 -1.982 -2.305 -0.323 16.77 CaSO4 5.003e-03 5.052e-03 -2.301 -2.297 0.004 8.04 HSO4- 1.284e-07 1.061e-07 -6.891 -6.974 -0.083 41.29 CaHSO4+ 7.798e-09 6.445e-09 -8.108 -8.191 -0.083 (0) @@ -1682,7 +1681,7 @@ S(6) 1.543e-02 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 + H2S(g) -108.16 -116.08 -7.92 H2S O2(g) -11.84 -14.84 -3.00 O2 Sulfur -81.01 -76.52 4.49 S @@ -1714,16 +1713,15 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 pH = 6.827 Charge balance pe = 9.503 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 44°C) = 3245 - Density (g/cm³) = 0.99267 - Volume (L) = 0.97366 + Specific Conductance (µS/cm, 44°C) = 3201 + Density (g/cm³) = 0.99267 + Volume (L) = 0.97367 + Viscosity (mPa s) = 0.61361 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.165e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 44.00 + Temperature (°C) = 44.00 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 @@ -1733,7 +1731,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 3.111e-07 2.545e-07 -6.507 -6.594 -0.087 -3.53 H+ 1.736e-07 1.488e-07 -6.760 -6.827 -0.067 0.00 @@ -1749,10 +1747,11 @@ O(0) 2.875e-15 O2 1.438e-15 1.451e-15 -14.842 -14.838 0.004 31.62 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -108.683 -108.770 -0.087 21.29 - H2S 0.000e+00 0.000e+00 -108.866 -108.862 0.004 37.22 + H2S 0.000e+00 0.000e+00 -108.866 -108.862 0.004 40.02 S-2 0.000e+00 0.000e+00 -114.007 -114.330 -0.322 (0) + (H2S)2 0.000e+00 0.000e+00 -218.827 -218.822 0.004 29.14 S(6) 1.542e-02 - SO4-2 1.041e-02 4.940e-03 -1.982 -2.306 -0.324 16.71 + SO4-2 1.041e-02 4.940e-03 -1.982 -2.306 -0.324 16.79 CaSO4 5.012e-03 5.060e-03 -2.300 -2.296 0.004 8.06 HSO4- 1.348e-07 1.114e-07 -6.870 -6.953 -0.083 41.32 CaHSO4+ 8.167e-09 6.747e-09 -8.088 -8.171 -0.083 (0) @@ -1765,7 +1764,7 @@ S(6) 1.542e-02 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2(g) -32.76 -35.89 -3.13 H2 H2O(g) -1.05 -0.00 1.05 H2O - H2S(g) -107.64 -115.60 -7.96 H2S + H2S(g) -107.68 -115.60 -7.91 H2S O2(g) -11.83 -14.84 -3.00 O2 Sulfur -80.66 -76.20 4.46 S @@ -1797,16 +1796,15 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01 pH = 6.816 Charge balance pe = 9.442 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 45°C) = 3294 - Density (g/cm³) = 0.99225 + Specific Conductance (µS/cm, 45°C) = 3248 + Density (g/cm³) = 0.99225 Volume (L) = 0.97407 + Viscosity (mPa s) = 0.60276 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.158e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 45.00 + Temperature (°C) = 45.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 @@ -1816,7 +1814,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 3.229e-07 2.641e-07 -6.491 -6.578 -0.087 -3.53 H+ 1.782e-07 1.527e-07 -6.749 -6.816 -0.067 0.00 @@ -1826,16 +1824,17 @@ Ca 1.541e-02 CaSO4 5.019e-03 5.068e-03 -2.299 -2.295 0.004 8.08 CaHSO4+ 8.549e-09 7.061e-09 -8.068 -8.151 -0.083 (0) CaOH+ 6.610e-09 5.460e-09 -8.180 -8.263 -0.083 (0) -H(0) 3.550e-36 - H2 1.775e-36 1.792e-36 -35.751 -35.747 0.004 28.59 -O(0) 2.874e-15 - O2 1.437e-15 1.451e-15 -14.843 -14.838 0.004 31.67 +H(0) 3.538e-36 + H2 1.769e-36 1.786e-36 -35.752 -35.748 0.004 28.59 +O(0) 2.894e-15 + O2 1.447e-15 1.461e-15 -14.840 -14.835 0.004 31.67 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -108.219 -108.306 -0.087 21.30 - H2S 0.000e+00 0.000e+00 -108.399 -108.395 0.004 37.23 - S-2 0.000e+00 0.000e+00 -113.528 -113.850 -0.323 (0) + HS- 0.000e+00 0.000e+00 -108.225 -108.312 -0.087 21.30 + H2S 0.000e+00 0.000e+00 -108.405 -108.401 0.004 40.17 + S-2 0.000e+00 0.000e+00 -113.534 -113.856 -0.323 (0) + (H2S)2 0.000e+00 0.000e+00 -217.897 -217.893 0.004 29.09 S(6) 1.541e-02 - SO4-2 1.040e-02 4.927e-03 -1.983 -2.307 -0.324 16.75 + SO4-2 1.040e-02 4.927e-03 -1.983 -2.307 -0.324 16.81 CaSO4 5.019e-03 5.068e-03 -2.299 -2.295 0.004 8.08 HSO4- 1.415e-07 1.169e-07 -6.849 -6.932 -0.083 41.35 CaHSO4+ 8.549e-09 7.061e-09 -8.068 -8.151 -0.083 (0) @@ -1846,11 +1845,11 @@ S(6) 1.541e-02 Anhydrite -0.09 -4.61 -4.51 CaSO4 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.61 -35.75 -3.13 H2 + H2(g) -32.62 -35.75 -3.13 H2 H2O(g) -1.03 -0.00 1.03 H2O - H2S(g) -107.17 -115.12 -7.95 H2S + H2S(g) -107.21 -115.13 -7.91 H2S O2(g) -11.83 -14.84 -3.01 O2 - Sulfur -80.32 -75.88 4.44 S + Sulfur -80.33 -75.88 4.44 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1879,17 +1878,16 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01 ----------------------------Description of solution---------------------------- pH = 6.805 Charge balance - pe = 9.380 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 46°C) = 3344 - Density (g/cm³) = 0.99183 + pe = 9.381 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 46°C) = 3294 + Density (g/cm³) = 0.99183 Volume (L) = 0.97449 + Viscosity (mPa s) = 0.59222 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.151e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 46.00 + Temperature (°C) = 46.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 @@ -1899,7 +1897,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 3.350e-07 2.740e-07 -6.475 -6.562 -0.087 -3.53 H+ 1.828e-07 1.566e-07 -6.738 -6.805 -0.067 0.00 @@ -1909,16 +1907,17 @@ Ca 1.540e-02 CaSO4 5.025e-03 5.073e-03 -2.299 -2.295 0.004 8.11 CaHSO4+ 8.945e-09 7.386e-09 -8.048 -8.132 -0.083 (0) CaOH+ 6.428e-09 5.308e-09 -8.192 -8.275 -0.083 (0) -H(0) 4.913e-36 - H2 2.456e-36 2.480e-36 -35.610 -35.606 0.004 28.59 -O(0) 2.877e-15 - O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 31.72 +H(0) 4.904e-36 + H2 2.452e-36 2.475e-36 -35.611 -35.606 0.004 28.59 +O(0) 2.887e-15 + O2 1.444e-15 1.458e-15 -14.841 -14.836 0.004 31.72 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.759 -107.846 -0.087 21.31 - H2S 0.000e+00 0.000e+00 -107.937 -107.933 0.004 37.23 - S-2 0.000e+00 0.000e+00 -113.053 -113.376 -0.323 (0) + HS- 0.000e+00 0.000e+00 -107.762 -107.850 -0.087 21.31 + H2S 0.000e+00 0.000e+00 -107.940 -107.936 0.004 40.33 + S-2 0.000e+00 0.000e+00 -113.056 -113.379 -0.323 (0) + (H2S)2 0.000e+00 0.000e+00 -216.959 -216.955 0.004 29.03 S(6) 1.540e-02 - SO4-2 1.038e-02 4.914e-03 -1.984 -2.309 -0.325 16.78 + SO4-2 1.038e-02 4.914e-03 -1.984 -2.309 -0.325 16.82 CaSO4 5.025e-03 5.073e-03 -2.299 -2.295 0.004 8.11 HSO4- 1.485e-07 1.226e-07 -6.828 -6.912 -0.083 41.37 CaHSO4+ 8.945e-09 7.386e-09 -8.048 -8.132 -0.083 (0) @@ -1931,7 +1930,7 @@ S(6) 1.540e-02 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) -106.70 -114.65 -7.95 H2S + H2S(g) -106.74 -114.65 -7.91 H2S O2(g) -11.82 -14.84 -3.01 O2 Sulfur -79.99 -75.56 4.42 S @@ -1963,16 +1962,15 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 pH = 6.794 Charge balance pe = 9.319 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 47°C) = 3393 - Density (g/cm³) = 0.99140 + Specific Conductance (µS/cm, 47°C) = 3339 + Density (g/cm³) = 0.99140 Volume (L) = 0.97491 + Viscosity (mPa s) = 0.58198 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.142e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 47.00 + Temperature (°C) = 47.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 @@ -1982,7 +1980,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 3.476e-07 2.842e-07 -6.459 -6.546 -0.087 -3.53 H+ 1.875e-07 1.606e-07 -6.727 -6.794 -0.067 0.00 @@ -1992,16 +1990,17 @@ Ca 1.539e-02 CaSO4 5.030e-03 5.078e-03 -2.298 -2.294 0.004 8.13 CaHSO4+ 9.355e-09 7.723e-09 -8.029 -8.112 -0.083 (0) CaOH+ 6.252e-09 5.162e-09 -8.204 -8.287 -0.083 (0) -H(0) 6.789e-36 - H2 3.395e-36 3.427e-36 -35.469 -35.465 0.004 28.59 -O(0) 2.875e-15 - O2 1.438e-15 1.451e-15 -14.842 -14.838 0.004 31.77 +H(0) 6.791e-36 + H2 3.396e-36 3.428e-36 -35.469 -35.465 0.004 28.59 +O(0) 2.874e-15 + O2 1.437e-15 1.451e-15 -14.843 -14.838 0.004 31.77 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.301 -107.388 -0.087 21.32 - H2S 0.000e+00 0.000e+00 -107.476 -107.472 0.004 37.23 - S-2 0.000e+00 0.000e+00 -112.579 -112.903 -0.323 (0) + HS- 0.000e+00 0.000e+00 -107.300 -107.388 -0.087 21.32 + H2S 0.000e+00 0.000e+00 -107.475 -107.471 0.004 40.48 + S-2 0.000e+00 0.000e+00 -112.579 -112.902 -0.323 (0) + (H2S)2 0.000e+00 0.000e+00 -216.022 -216.018 0.004 28.97 S(6) 1.539e-02 - SO4-2 1.036e-02 4.900e-03 -1.985 -2.310 -0.325 16.81 + SO4-2 1.036e-02 4.900e-03 -1.985 -2.310 -0.325 16.82 CaSO4 5.030e-03 5.078e-03 -2.298 -2.294 0.004 8.13 HSO4- 1.557e-07 1.286e-07 -6.808 -6.891 -0.083 41.40 CaHSO4+ 9.355e-09 7.723e-09 -8.029 -8.112 -0.083 (0) @@ -2012,11 +2011,11 @@ S(6) 1.539e-02 Anhydrite -0.07 -4.61 -4.54 CaSO4 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.33 -35.47 -3.13 H2 + H2(g) -32.33 -35.46 -3.13 H2 H2O(g) -0.98 -0.00 0.98 H2O - H2S(g) -106.23 -114.18 -7.95 H2S + H2S(g) -106.27 -114.18 -7.91 H2S O2(g) -11.82 -14.84 -3.02 O2 - Sulfur -79.65 -75.25 4.40 S + Sulfur -79.65 -75.24 4.40 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2045,17 +2044,16 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 ----------------------------Description of solution---------------------------- pH = 6.783 Charge balance - pe = 9.257 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 48°C) = 3442 - Density (g/cm³) = 0.99096 + pe = 9.288 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 48°C) = 3384 + Density (g/cm³) = 0.99096 Volume (L) = 0.97534 + Viscosity (mPa s) = 0.57202 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.134e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 48.00 + Temperature (°C) = 48.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 @@ -2065,7 +2063,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 3.605e-07 2.947e-07 -6.443 -6.531 -0.088 -3.54 H+ 1.922e-07 1.646e-07 -6.716 -6.783 -0.067 0.00 @@ -2075,16 +2073,17 @@ Ca 1.537e-02 CaSO4 5.033e-03 5.081e-03 -2.298 -2.294 0.004 8.15 CaHSO4+ 9.781e-09 8.072e-09 -8.010 -8.093 -0.083 (0) CaOH+ 6.083e-09 5.020e-09 -8.216 -8.299 -0.083 (0) -H(0) 9.405e-36 - H2 4.702e-36 4.747e-36 -35.328 -35.324 0.004 28.59 -O(0) 2.849e-15 - O2 1.424e-15 1.438e-15 -14.846 -14.842 0.004 31.83 +H(0) 8.174e-36 + H2 4.087e-36 4.126e-36 -35.389 -35.384 0.004 28.59 +O(0) 3.771e-15 + O2 1.886e-15 1.904e-15 -14.725 -14.720 0.004 31.83 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -106.838 -106.926 -0.088 21.33 - H2S 0.000e+00 0.000e+00 -107.010 -107.006 0.004 37.23 - S-2 0.000e+00 0.000e+00 -112.101 -112.425 -0.324 (0) + HS- 0.000e+00 0.000e+00 -107.082 -107.169 -0.088 21.33 + H2S 0.000e+00 0.000e+00 -107.254 -107.250 0.004 40.63 + S-2 0.000e+00 0.000e+00 -112.345 -112.669 -0.324 (0) + (H2S)2 0.000e+00 0.000e+00 -215.572 -215.568 0.004 28.91 S(6) 1.537e-02 - SO4-2 1.033e-02 4.886e-03 -1.986 -2.311 -0.325 16.84 + SO4-2 1.033e-02 4.886e-03 -1.986 -2.311 -0.325 16.83 CaSO4 5.033e-03 5.081e-03 -2.298 -2.294 0.004 8.15 HSO4- 1.633e-07 1.348e-07 -6.787 -6.870 -0.083 41.42 CaHSO4+ 9.781e-09 8.072e-09 -8.010 -8.093 -0.083 (0) @@ -2095,11 +2094,11 @@ S(6) 1.537e-02 Anhydrite -0.06 -4.61 -4.55 CaSO4 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.19 -35.32 -3.14 H2 + H2(g) -32.25 -35.38 -3.14 H2 H2O(g) -0.96 -0.00 0.96 H2O - H2S(g) -105.76 -113.71 -7.95 H2S - O2(g) -11.82 -14.84 -3.02 O2 - Sulfur -79.31 -74.93 4.38 S + H2S(g) -106.04 -113.95 -7.91 H2S + O2(g) -11.70 -14.72 -3.02 O2 + Sulfur -79.49 -75.11 4.38 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2129,16 +2128,15 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 pH = 6.773 Charge balance pe = 9.197 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 49°C) = 3490 - Density (g/cm³) = 0.99051 + Specific Conductance (µS/cm, 49°C) = 3429 + Density (g/cm³) = 0.99051 Volume (L) = 0.97578 + Viscosity (mPa s) = 0.56234 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.125e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 49.00 + Temperature (°C) = 49.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 @@ -2148,7 +2146,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 3.737e-07 3.054e-07 -6.427 -6.515 -0.088 -3.54 H+ 1.970e-07 1.687e-07 -6.705 -6.773 -0.067 0.00 @@ -2164,10 +2162,11 @@ O(0) 2.849e-15 O2 1.424e-15 1.438e-15 -14.846 -14.842 0.004 31.88 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -106.386 -106.474 -0.088 21.33 - H2S 0.000e+00 0.000e+00 -106.556 -106.552 0.004 37.23 + H2S 0.000e+00 0.000e+00 -106.556 -106.552 0.004 40.78 S-2 0.000e+00 0.000e+00 -111.634 -111.958 -0.324 (0) + (H2S)2 0.000e+00 0.000e+00 -214.168 -214.164 0.004 28.84 S(6) 1.535e-02 - SO4-2 1.031e-02 4.872e-03 -1.987 -2.312 -0.326 16.86 + SO4-2 1.031e-02 4.872e-03 -1.987 -2.312 -0.326 16.83 CaSO4 5.035e-03 5.083e-03 -2.298 -2.294 0.004 8.17 HSO4- 1.711e-07 1.412e-07 -6.767 -6.850 -0.083 41.44 CaHSO4+ 1.022e-08 8.434e-09 -7.991 -8.074 -0.083 (0) @@ -2180,7 +2179,7 @@ S(6) 1.535e-02 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O H2(g) -32.05 -35.18 -3.14 H2 H2O(g) -0.94 -0.00 0.94 H2O - H2S(g) -105.30 -113.25 -7.95 H2S + H2S(g) -105.33 -113.25 -7.91 H2S O2(g) -11.82 -14.84 -3.03 O2 Sulfur -78.98 -74.61 4.36 S @@ -2212,17 +2211,16 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 pH = 6.762 Charge balance pe = -1.655 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 3538 - Density (g/cm³) = 0.99006 + Specific Conductance (µS/cm, 50°C) = 3473 + Density (g/cm³) = 0.99006 Volume (L) = 0.97622 + Viscosity (mPa s) = 0.55292 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.115e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 50.00 - Electrical balance (eq) = -1.208e-09 + Temperature (°C) = 50.00 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 48 Total H = 1.070716e+02 @@ -2231,7 +2229,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 3.874e-07 3.165e-07 -6.412 -6.500 -0.088 -3.55 H+ 2.019e-07 1.728e-07 -6.695 -6.762 -0.067 0.00 @@ -2242,15 +2240,16 @@ Ca 1.532e-02 CaHSO4+ 1.068e-08 8.808e-09 -7.972 -8.055 -0.084 (0) CaOH+ 5.761e-09 4.752e-09 -8.240 -8.323 -0.084 (0) H(0) 6.798e-14 - H2 3.399e-14 3.431e-14 -13.469 -13.465 0.004 28.59 + H2 3.399e-14 3.432e-14 -13.469 -13.465 0.004 28.59 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.011 -58.007 0.004 31.92 -S(-2) 4.155e-20 + O2 0.000e+00 0.000e+00 -58.012 -58.007 0.004 31.92 +S(-2) 4.156e-20 HS- 2.472e-20 2.020e-20 -19.607 -19.695 -0.088 21.34 - H2S 1.683e-20 1.699e-20 -19.774 -19.770 0.004 37.24 - S-2 1.446e-25 6.851e-26 -24.840 -25.164 -0.324 (0) + H2S 1.684e-20 1.700e-20 -19.774 -19.770 0.004 40.92 + S-2 1.446e-25 6.853e-26 -24.840 -25.164 -0.324 (0) + (H2S)2 0.000e+00 0.000e+00 -40.597 -40.593 0.004 28.78 S(6) 1.532e-02 - SO4-2 1.029e-02 4.856e-03 -1.988 -2.314 -0.326 16.88 + SO4-2 1.029e-02 4.856e-03 -1.988 -2.314 -0.326 16.82 CaSO4 5.036e-03 5.084e-03 -2.298 -2.294 0.004 8.19 HSO4- 1.793e-07 1.479e-07 -6.746 -6.830 -0.084 41.46 CaHSO4+ 1.068e-08 8.808e-09 -7.972 -8.055 -0.084 (0) @@ -2263,7 +2262,7 @@ S(6) 1.532e-02 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O H2(g) -10.33 -13.46 -3.14 H2 H2O(g) -0.92 -0.00 0.92 H2O - H2S(g) -18.51 -26.46 -7.95 H2S + H2S(g) -18.54 -26.46 -7.91 H2S O2(g) -54.98 -58.01 -3.03 O2 Sulfur -13.90 -9.55 4.34 S @@ -2295,16 +2294,15 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 pH = 6.752 Charge balance pe = 9.078 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 51°C) = 3586 - Density (g/cm³) = 0.98960 + Specific Conductance (µS/cm, 51°C) = 3517 + Density (g/cm³) = 0.98960 Volume (L) = 0.97667 + Viscosity (mPa s) = 0.54376 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.105e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 51.00 + Temperature (°C) = 51.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -2314,7 +2312,7 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.014e-07 3.280e-07 -6.396 -6.484 -0.088 -3.56 H+ 2.068e-07 1.770e-07 -6.684 -6.752 -0.068 0.00 @@ -2330,10 +2328,11 @@ O(0) 2.880e-15 O2 1.440e-15 1.454e-15 -14.842 -14.838 0.004 31.97 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -105.501 -105.588 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -105.665 -105.661 0.004 37.24 + H2S 0.000e+00 0.000e+00 -105.665 -105.661 0.004 41.06 S-2 0.000e+00 0.000e+00 -110.718 -111.043 -0.325 (0) + (H2S)2 0.000e+00 0.000e+00 -212.371 -212.367 0.004 28.72 S(6) 1.530e-02 - SO4-2 1.026e-02 4.841e-03 -1.989 -2.315 -0.326 16.89 + SO4-2 1.026e-02 4.841e-03 -1.989 -2.315 -0.326 16.81 CaSO4 5.036e-03 5.083e-03 -2.298 -2.294 0.004 8.21 HSO4- 1.879e-07 1.549e-07 -6.726 -6.810 -0.084 41.48 CaHSO4+ 1.115e-08 9.194e-09 -7.953 -8.036 -0.084 (0) @@ -2346,7 +2345,7 @@ S(6) 1.530e-02 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O H2(g) -31.78 -34.91 -3.14 H2 H2O(g) -0.89 -0.00 0.89 H2O - H2S(g) -104.39 -112.34 -7.95 H2S + H2S(g) -104.43 -112.34 -7.91 H2S O2(g) -11.80 -14.84 -3.03 O2 Sulfur -78.32 -74.00 4.32 S @@ -2378,16 +2377,15 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 pH = 6.742 Charge balance pe = 9.047 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 52°C) = 3633 - Density (g/cm³) = 0.98913 + Specific Conductance (µS/cm, 52°C) = 3560 + Density (g/cm³) = 0.98913 Volume (L) = 0.97712 + Viscosity (mPa s) = 0.53485 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.094e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 52.00 + Temperature (°C) = 52.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 @@ -2397,7 +2395,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.159e-07 3.397e-07 -6.381 -6.469 -0.088 -3.57 H+ 2.117e-07 1.812e-07 -6.674 -6.742 -0.068 0.00 @@ -2413,10 +2411,11 @@ O(0) 3.761e-15 O2 1.880e-15 1.898e-15 -14.726 -14.722 0.004 32.02 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -105.289 -105.377 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -105.450 -105.446 0.004 37.24 + H2S 0.000e+00 0.000e+00 -105.450 -105.446 0.004 41.20 S-2 0.000e+00 0.000e+00 -110.492 -110.817 -0.325 (0) + (H2S)2 0.000e+00 0.000e+00 -211.936 -211.932 0.004 28.65 S(6) 1.527e-02 - SO4-2 1.023e-02 4.825e-03 -1.990 -2.317 -0.327 16.90 + SO4-2 1.023e-02 4.825e-03 -1.990 -2.317 -0.327 16.80 CaSO4 5.034e-03 5.082e-03 -2.298 -2.294 0.004 8.23 HSO4- 1.967e-07 1.622e-07 -6.706 -6.790 -0.084 41.50 CaHSO4+ 1.163e-08 9.594e-09 -7.934 -8.018 -0.084 (0) @@ -2429,7 +2428,7 @@ S(6) 1.527e-02 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O H2(g) -31.70 -34.83 -3.14 H2 H2O(g) -0.87 -0.00 0.87 H2O - H2S(g) -104.17 -112.12 -7.94 H2S + H2S(g) -104.20 -112.12 -7.91 H2S O2(g) -11.68 -14.72 -3.04 O2 Sulfur -78.17 -73.87 4.30 S @@ -2460,17 +2459,16 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 ----------------------------Description of solution---------------------------- pH = 6.732 Charge balance - pe = 8.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 53°C) = 3679 - Density (g/cm³) = 0.98866 + pe = 8.915 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 53°C) = 3602 + Density (g/cm³) = 0.98866 Volume (L) = 0.97759 + Viscosity (mPa s) = 0.52617 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.083e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 53.00 + Temperature (°C) = 53.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 @@ -2480,7 +2478,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.308e-07 3.518e-07 -6.366 -6.454 -0.088 -3.58 H+ 2.167e-07 1.855e-07 -6.664 -6.732 -0.068 0.00 @@ -2490,16 +2488,17 @@ Ca 1.524e-02 CaSO4 5.031e-03 5.078e-03 -2.298 -2.294 0.004 8.25 CaHSO4+ 1.214e-08 1.001e-08 -7.916 -8.000 -0.084 (0) CaOH+ 5.318e-09 4.384e-09 -8.274 -8.358 -0.084 (0) -H(0) 4.556e-35 - H2 2.278e-35 2.300e-35 -34.642 -34.638 0.004 28.59 -O(0) 2.843e-15 - O2 1.422e-15 1.435e-15 -14.847 -14.843 0.004 32.07 +H(0) 5.522e-35 + H2 2.761e-35 2.787e-35 -34.559 -34.555 0.004 28.59 +O(0) 1.936e-15 + O2 9.678e-16 9.770e-16 -15.014 -15.010 0.004 32.07 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -104.606 -104.694 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -104.764 -104.760 0.004 37.24 - S-2 0.000e+00 0.000e+00 -109.794 -110.119 -0.325 (0) + HS- 0.000e+00 0.000e+00 -104.272 -104.360 -0.088 21.34 + H2S 0.000e+00 0.000e+00 -104.430 -104.426 0.004 41.34 + S-2 0.000e+00 0.000e+00 -109.460 -109.785 -0.325 (0) + (H2S)2 0.000e+00 0.000e+00 -209.889 -209.885 0.004 28.59 S(6) 1.524e-02 - SO4-2 1.021e-02 4.808e-03 -1.991 -2.318 -0.327 16.91 + SO4-2 1.021e-02 4.808e-03 -1.991 -2.318 -0.327 16.78 CaSO4 5.031e-03 5.078e-03 -2.298 -2.294 0.004 8.25 HSO4- 2.059e-07 1.698e-07 -6.686 -6.770 -0.084 41.52 CaHSO4+ 1.214e-08 1.001e-08 -7.916 -8.000 -0.084 (0) @@ -2510,11 +2509,11 @@ S(6) 1.524e-02 Anhydrite -0.01 -4.63 -4.61 CaSO4 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -31.50 -34.64 -3.14 H2 + H2(g) -31.42 -34.55 -3.14 H2 H2O(g) -0.85 -0.00 0.85 H2O - H2S(g) -103.48 -111.43 -7.94 H2S - O2(g) -11.80 -14.84 -3.04 O2 - Sulfur -77.67 -73.38 4.28 S + H2S(g) -103.18 -111.09 -7.91 H2S + O2(g) -11.97 -15.01 -3.04 O2 + Sulfur -77.42 -73.13 4.28 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2544,26 +2543,25 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 pH = 6.722 Charge balance pe = -1.622 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 54°C) = 3726 - Density (g/cm³) = 0.98818 + Specific Conductance (µS/cm, 54°C) = 3644 + Density (g/cm³) = 0.98818 Volume (L) = 0.97806 + Viscosity (mPa s) = 0.51773 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.071e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 54.00 - Electrical balance (eq) = -1.012e-09 + Temperature (°C) = 54.00 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 46 + Iterations = 47 Total H = 1.070711e+02 Total O = 5.359420e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.461e-07 3.642e-07 -6.351 -6.439 -0.088 -3.59 H+ 2.218e-07 1.898e-07 -6.654 -6.722 -0.068 0.00 @@ -2578,11 +2576,12 @@ H(0) 6.798e-14 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -56.926 -56.922 0.004 32.11 S(-2) 1.656e-20 - HS- 9.745e-21 7.957e-21 -20.011 -20.099 -0.088 21.34 - H2S 6.817e-21 6.881e-21 -20.166 -20.162 0.004 37.24 - S-2 6.551e-26 3.096e-26 -25.184 -25.509 -0.326 (0) + HS- 9.742e-21 7.955e-21 -20.011 -20.099 -0.088 21.34 + H2S 6.815e-21 6.879e-21 -20.167 -20.162 0.004 41.47 + S-2 6.549e-26 3.095e-26 -25.184 -25.509 -0.326 (0) + (H2S)2 0.000e+00 0.000e+00 -41.355 -41.350 0.004 28.52 S(6) 1.520e-02 - SO4-2 1.018e-02 4.791e-03 -1.992 -2.320 -0.327 16.92 + SO4-2 1.018e-02 4.791e-03 -1.992 -2.320 -0.327 16.76 CaSO4 5.027e-03 5.074e-03 -2.299 -2.295 0.004 8.27 HSO4- 2.155e-07 1.777e-07 -6.666 -6.750 -0.084 41.53 CaHSO4+ 1.266e-08 1.043e-08 -7.898 -7.982 -0.084 (0) @@ -2595,7 +2594,7 @@ S(6) 1.520e-02 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O H2(g) -10.33 -13.46 -3.14 H2 H2O(g) -0.83 -0.00 0.83 H2O - H2S(g) -18.88 -26.82 -7.94 H2S + H2S(g) -18.91 -26.82 -7.91 H2S O2(g) -53.88 -56.92 -3.05 O2 Sulfur -14.23 -9.96 4.26 S @@ -2627,16 +2626,15 @@ Gypsum -0.01 -4.64 -4.63 1.000e+00 0 -1.000e+00 pH = 6.711 Charge balance pe = 8.832 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 55°C) = 3738 - Density (g/cm³) = 0.98767 + Specific Conductance (µS/cm, 55°C) = 3653 + Density (g/cm³) = 0.98767 Volume (L) = 1.05111 + Viscosity (mPa s) = 0.50945 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.020e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 55.00 + Temperature (°C) = 55.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 @@ -2646,7 +2644,7 @@ Gypsum -0.01 -4.64 -4.63 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.606e-07 3.763e-07 -6.337 -6.424 -0.088 -3.60 H+ 2.272e-07 1.944e-07 -6.644 -6.711 -0.068 0.00 @@ -2662,10 +2660,11 @@ O(0) 2.654e-15 O2 1.327e-15 1.339e-15 -14.877 -14.873 0.004 32.16 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -103.677 -103.764 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -103.828 -103.824 0.004 37.25 + H2S 0.000e+00 0.000e+00 -103.828 -103.824 0.004 41.61 S-2 0.000e+00 0.000e+00 -108.836 -109.160 -0.325 (0) + (H2S)2 0.000e+00 0.000e+00 -208.670 -208.666 0.004 28.46 S(6) 1.500e-02 - SO4-2 1.005e-02 4.742e-03 -1.998 -2.324 -0.326 16.91 + SO4-2 1.005e-02 4.742e-03 -1.998 -2.324 -0.326 16.73 CaSO4 4.953e-03 4.999e-03 -2.305 -2.301 0.004 8.29 HSO4- 2.242e-07 1.849e-07 -6.649 -6.733 -0.084 41.54 CaHSO4+ 1.303e-08 1.074e-08 -7.885 -7.969 -0.084 (0) @@ -2678,7 +2677,7 @@ S(6) 1.500e-02 Gypsum -0.01 -4.64 -4.63 CaSO4:2H2O H2(g) -31.22 -34.36 -3.14 H2 H2O(g) -0.81 -0.00 0.81 H2O - H2S(g) -102.53 -110.48 -7.94 H2S + H2S(g) -102.56 -110.48 -7.92 H2S O2(g) -11.82 -14.87 -3.05 O2 Sulfur -76.98 -72.74 4.25 S @@ -2710,16 +2709,15 @@ Gypsum -0.02 -4.65 -4.64 1.000e+00 0 -1.000e+00 pH = 6.700 Charge balance pe = 8.775 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 56°C) = 3729 - Density (g/cm³) = 0.98714 + Specific Conductance (µS/cm, 56°C) = 3641 + Density (g/cm³) = 0.98714 Volume (L) = 1.05163 + Viscosity (mPa s) = 0.50137 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.946e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 56.00 + Temperature (°C) = 56.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 @@ -2729,7 +2727,7 @@ Gypsum -0.02 -4.65 -4.64 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.748e-07 3.883e-07 -6.324 -6.411 -0.087 -3.62 H+ 2.328e-07 1.993e-07 -6.633 -6.700 -0.067 0.00 @@ -2745,10 +2743,11 @@ O(0) 2.644e-15 O2 1.322e-15 1.334e-15 -14.879 -14.875 0.004 32.20 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -103.245 -103.333 -0.087 21.34 - H2S 0.000e+00 0.000e+00 -103.391 -103.387 0.004 37.25 + H2S 0.000e+00 0.000e+00 -103.391 -103.387 0.004 41.74 S-2 0.000e+00 0.000e+00 -108.392 -108.715 -0.323 (0) + (H2S)2 0.000e+00 0.000e+00 -207.791 -207.787 0.004 28.39 S(6) 1.470e-02 - SO4-2 9.866e-03 4.672e-03 -2.006 -2.330 -0.325 16.90 + SO4-2 9.866e-03 4.672e-03 -2.006 -2.330 -0.325 16.69 CaSO4 4.838e-03 4.882e-03 -2.315 -2.311 0.004 8.31 HSO4- 2.323e-07 1.918e-07 -6.634 -6.717 -0.083 41.55 CaHSO4+ 1.330e-08 1.098e-08 -7.876 -7.960 -0.083 (0) @@ -2761,7 +2760,7 @@ S(6) 1.470e-02 Gypsum -0.02 -4.65 -4.64 CaSO4:2H2O H2(g) -31.08 -34.22 -3.14 H2 H2O(g) -0.79 -0.00 0.79 H2O - H2S(g) -102.09 -110.03 -7.94 H2S + H2S(g) -102.12 -110.03 -7.92 H2S O2(g) -11.82 -14.87 -3.05 O2 Sulfur -76.66 -72.44 4.23 S @@ -2793,16 +2792,15 @@ Gypsum -0.03 -4.67 -4.64 1.000e+00 0 -1.000e+00 pH = 6.690 Charge balance pe = 8.718 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 57°C) = 3719 - Density (g/cm³) = 0.98661 - Volume (L) = 1.05216 + Specific Conductance (µS/cm, 57°C) = 3628 + Density (g/cm³) = 0.98661 + Volume (L) = 1.05215 + Viscosity (mPa s) = 0.49349 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.874e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 57.00 + Temperature (°C) = 57.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 @@ -2812,7 +2810,7 @@ Gypsum -0.03 -4.67 -4.64 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.893e-07 4.006e-07 -6.310 -6.397 -0.087 -3.64 H+ 2.385e-07 2.043e-07 -6.623 -6.690 -0.067 0.00 @@ -2828,10 +2826,11 @@ O(0) 2.663e-15 O2 1.332e-15 1.343e-15 -14.876 -14.872 0.004 32.25 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -102.827 -102.913 -0.087 21.33 - H2S 0.000e+00 0.000e+00 -102.968 -102.964 0.004 37.25 + H2S 0.000e+00 0.000e+00 -102.968 -102.964 0.004 41.86 S-2 0.000e+00 0.000e+00 -107.961 -108.282 -0.321 (0) + (H2S)2 0.000e+00 0.000e+00 -206.937 -206.934 0.004 28.32 S(6) 1.441e-02 - SO4-2 9.684e-03 4.603e-03 -2.014 -2.337 -0.323 16.89 + SO4-2 9.684e-03 4.603e-03 -2.014 -2.337 -0.323 16.65 CaSO4 4.725e-03 4.767e-03 -2.326 -2.322 0.004 8.32 HSO4- 2.407e-07 1.989e-07 -6.619 -6.701 -0.083 41.56 CaHSO4+ 1.357e-08 1.121e-08 -7.868 -7.950 -0.083 (0) @@ -2844,7 +2843,7 @@ S(6) 1.441e-02 Gypsum -0.03 -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) -101.66 -109.60 -7.94 H2S + H2S(g) -101.69 -109.60 -7.92 H2S O2(g) -11.82 -14.87 -3.06 O2 Sulfur -76.35 -72.15 4.21 S @@ -2875,17 +2874,16 @@ Gypsum -0.04 -4.68 -4.64 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.679 Charge balance - pe = 8.691 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 58°C) = 3709 - Density (g/cm³) = 0.98607 + pe = 8.661 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 58°C) = 3614 + Density (g/cm³) = 0.98607 Volume (L) = 1.05269 + Viscosity (mPa s) = 0.48582 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.802e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 58.00 + Temperature (°C) = 58.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -2895,7 +2893,7 @@ Gypsum -0.04 -4.68 -4.64 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 5.041e-07 4.132e-07 -6.298 -6.384 -0.086 -3.66 H+ 2.442e-07 2.094e-07 -6.612 -6.679 -0.067 0.00 @@ -2905,16 +2903,17 @@ Ca 1.412e-02 CaSO4 4.613e-03 4.654e-03 -2.336 -2.332 0.004 8.34 CaHSO4+ 1.384e-08 1.144e-08 -7.859 -7.941 -0.082 (0) CaOH+ 4.424e-09 3.658e-09 -8.354 -8.437 -0.082 (0) -H(0) 1.896e-34 - H2 9.479e-35 9.562e-35 -34.023 -34.019 0.004 28.58 -O(0) 3.503e-15 - O2 1.751e-15 1.767e-15 -14.757 -14.753 0.004 32.29 +H(0) 2.181e-34 + H2 1.091e-34 1.100e-34 -33.962 -33.959 0.004 28.58 +O(0) 2.646e-15 + O2 1.323e-15 1.334e-15 -14.878 -14.875 0.004 32.29 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.642 -102.728 -0.086 21.32 - H2S 0.000e+00 0.000e+00 -102.778 -102.774 0.004 37.25 - S-2 0.000e+00 0.000e+00 -107.764 -108.084 -0.320 (0) + HS- 0.000e+00 0.000e+00 -102.398 -102.485 -0.086 21.32 + H2S 0.000e+00 0.000e+00 -102.534 -102.531 0.004 41.99 + S-2 0.000e+00 0.000e+00 -107.520 -107.840 -0.320 (0) + (H2S)2 0.000e+00 0.000e+00 -206.065 -206.061 0.004 28.25 S(6) 1.412e-02 - SO4-2 9.504e-03 4.535e-03 -2.022 -2.343 -0.321 16.88 + SO4-2 9.504e-03 4.535e-03 -2.022 -2.343 -0.321 16.61 CaSO4 4.613e-03 4.654e-03 -2.336 -2.332 0.004 8.34 HSO4- 2.493e-07 2.061e-07 -6.603 -6.686 -0.082 41.57 CaHSO4+ 1.384e-08 1.144e-08 -7.859 -7.941 -0.082 (0) @@ -2925,11 +2924,11 @@ S(6) 1.412e-02 Anhydrite 0.00 -4.68 -4.68 CaSO4 Gypsum -0.04 -4.68 -4.64 CaSO4:2H2O - H2(g) -30.88 -34.02 -3.14 H2 + H2(g) -30.82 -33.96 -3.14 H2 H2O(g) -0.75 -0.00 0.75 H2O - H2S(g) -101.47 -109.41 -7.94 H2S - O2(g) -11.69 -14.75 -3.06 O2 - Sulfur -76.22 -72.03 4.19 S + H2S(g) -101.25 -109.16 -7.92 H2S + O2(g) -11.82 -14.87 -3.06 O2 + Sulfur -76.04 -71.85 4.19 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2958,17 +2957,16 @@ Gypsum -0.04 -4.69 -4.65 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.669 Charge balance - pe = 8.635 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 59°C) = 3697 - Density (g/cm³) = 0.98553 + pe = 8.605 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 59°C) = 3599 + Density (g/cm³) = 0.98553 Volume (L) = 1.05323 + Viscosity (mPa s) = 0.47834 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.731e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 59.00 + Temperature (°C) = 59.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -2978,7 +2976,7 @@ Gypsum -0.04 -4.69 -4.65 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 5.192e-07 4.261e-07 -6.285 -6.370 -0.086 -3.68 H+ 2.500e-07 2.145e-07 -6.602 -6.669 -0.067 0.00 @@ -2988,16 +2986,17 @@ Ca 1.383e-02 CaSO4 4.504e-03 4.543e-03 -2.346 -2.343 0.004 8.36 CaHSO4+ 1.411e-08 1.168e-08 -7.850 -7.932 -0.082 (0) CaOH+ 4.249e-09 3.517e-09 -8.372 -8.454 -0.082 (0) -H(0) 2.558e-34 - H2 1.279e-34 1.290e-34 -33.893 -33.889 0.004 28.58 -O(0) 3.508e-15 - O2 1.754e-15 1.769e-15 -14.756 -14.752 0.004 32.34 +H(0) 2.942e-34 + H2 1.471e-34 1.484e-34 -33.832 -33.829 0.004 28.58 +O(0) 2.652e-15 + O2 1.326e-15 1.338e-15 -14.877 -14.874 0.004 32.34 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.224 -102.310 -0.086 21.31 - H2S 0.000e+00 0.000e+00 -102.355 -102.351 0.004 37.25 - S-2 0.000e+00 0.000e+00 -107.333 -107.651 -0.318 (0) + HS- 0.000e+00 0.000e+00 -101.981 -102.067 -0.086 21.31 + H2S 0.000e+00 0.000e+00 -102.112 -102.108 0.004 42.11 + S-2 0.000e+00 0.000e+00 -107.090 -107.408 -0.318 (0) + (H2S)2 0.000e+00 0.000e+00 -205.213 -205.210 0.004 28.18 S(6) 1.383e-02 - SO4-2 9.328e-03 4.468e-03 -2.030 -2.350 -0.320 16.86 + SO4-2 9.328e-03 4.468e-03 -2.030 -2.350 -0.320 16.56 CaSO4 4.504e-03 4.543e-03 -2.346 -2.343 0.004 8.36 HSO4- 2.581e-07 2.137e-07 -6.588 -6.670 -0.082 41.58 CaHSO4+ 1.411e-08 1.168e-08 -7.850 -7.932 -0.082 (0) @@ -3008,11 +3007,11 @@ S(6) 1.383e-02 Anhydrite 0.00 -4.69 -4.69 CaSO4 Gypsum -0.04 -4.69 -4.65 CaSO4:2H2O - H2(g) -30.75 -33.89 -3.14 H2 + H2(g) -30.69 -33.83 -3.14 H2 H2O(g) -0.73 -0.00 0.73 H2O - H2S(g) -101.04 -108.98 -7.94 H2S - O2(g) -11.69 -14.75 -3.06 O2 - Sulfur -75.91 -71.74 4.17 S + H2S(g) -100.82 -108.74 -7.92 H2S + O2(g) -11.81 -14.87 -3.06 O2 + Sulfur -75.73 -71.56 4.17 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3042,16 +3041,15 @@ Gypsum -0.05 -4.71 -4.65 1.000e+00 0 -1.000e+00 pH = 6.658 Charge balance pe = 8.548 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 60°C) = 3685 - Density (g/cm³) = 0.98498 - Volume (L) = 1.05378 + Specific Conductance (µS/cm, 60°C) = 3584 + Density (g/cm³) = 0.98498 + Volume (L) = 1.05377 + Viscosity (mPa s) = 0.47105 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.662e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 60.00 + Temperature (°C) = 60.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -3061,7 +3059,7 @@ Gypsum -0.05 -4.71 -4.65 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 5.346e-07 4.392e-07 -6.272 -6.357 -0.085 -3.70 H+ 2.559e-07 2.197e-07 -6.592 -6.658 -0.066 0.00 @@ -3077,10 +3075,11 @@ O(0) 2.644e-15 O2 1.322e-15 1.333e-15 -14.879 -14.875 0.004 32.38 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -101.561 -101.646 -0.085 21.30 - H2S 0.000e+00 0.000e+00 -101.687 -101.683 0.004 37.26 + H2S 0.000e+00 0.000e+00 -101.687 -101.683 0.004 42.24 S-2 0.000e+00 0.000e+00 -106.658 -106.974 -0.317 (0) + (H2S)2 0.000e+00 0.000e+00 -204.357 -204.354 0.004 28.10 S(6) 1.355e-02 - SO4-2 9.154e-03 4.402e-03 -2.038 -2.356 -0.318 16.83 + SO4-2 9.154e-03 4.402e-03 -2.038 -2.356 -0.318 16.50 CaSO4 4.397e-03 4.434e-03 -2.357 -2.353 0.004 8.37 HSO4- 2.672e-07 2.214e-07 -6.573 -6.655 -0.082 41.58 CaHSO4+ 1.439e-08 1.192e-08 -7.842 -7.924 -0.082 (0) @@ -3093,7 +3092,7 @@ S(6) 1.355e-02 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) -100.37 -108.30 -7.94 H2S + H2S(g) -100.39 -108.30 -7.92 H2S O2(g) -11.81 -14.88 -3.06 O2 Sulfur -75.42 -71.27 4.15 S @@ -3125,16 +3124,15 @@ Gypsum -0.06 -4.72 -4.66 1.000e+00 0 -1.000e+00 pH = 6.648 Charge balance pe = 8.493 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 61°C) = 3673 - Density (g/cm³) = 0.98442 + Specific Conductance (µS/cm, 61°C) = 3568 + Density (g/cm³) = 0.98442 Volume (L) = 1.05433 + Viscosity (mPa s) = 0.46394 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.594e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 61.00 + Temperature (°C) = 61.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -3144,7 +3142,7 @@ Gypsum -0.06 -4.72 -4.66 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 5.504e-07 4.527e-07 -6.259 -6.344 -0.085 -3.73 H+ 2.619e-07 2.250e-07 -6.582 -6.648 -0.066 0.00 @@ -3160,10 +3158,11 @@ O(0) 2.672e-15 O2 1.336e-15 1.347e-15 -14.874 -14.871 0.004 32.42 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -101.156 -101.240 -0.085 21.29 - H2S 0.000e+00 0.000e+00 -101.276 -101.273 0.004 37.26 + H2S 0.000e+00 0.000e+00 -101.276 -101.273 0.004 42.36 S-2 0.000e+00 0.000e+00 -106.240 -106.555 -0.315 (0) + (H2S)2 0.000e+00 0.000e+00 -203.530 -203.527 0.004 28.03 S(6) 1.328e-02 - SO4-2 8.984e-03 4.336e-03 -2.047 -2.363 -0.316 16.81 + SO4-2 8.984e-03 4.336e-03 -2.047 -2.363 -0.316 16.45 CaSO4 4.291e-03 4.327e-03 -2.367 -2.364 0.004 8.39 HSO4- 2.766e-07 2.294e-07 -6.558 -6.639 -0.081 41.59 CaHSO4+ 1.466e-08 1.216e-08 -7.834 -7.915 -0.081 (0) @@ -3176,7 +3175,7 @@ S(6) 1.328e-02 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) -99.95 -107.89 -7.94 H2S + H2S(g) -99.97 -107.89 -7.92 H2S O2(g) -11.80 -14.87 -3.07 O2 Sulfur -75.12 -70.99 4.13 S @@ -3208,16 +3207,15 @@ Gypsum -0.07 -4.73 -4.66 1.000e+00 0 -1.000e+00 pH = 6.638 Charge balance pe = 8.437 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 62°C) = 3659 - Density (g/cm³) = 0.98386 + Specific Conductance (µS/cm, 62°C) = 3552 + Density (g/cm³) = 0.98387 Volume (L) = 1.05489 + Viscosity (mPa s) = 0.45701 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.526e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 62.00 + Temperature (°C) = 62.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -3227,7 +3225,7 @@ Gypsum -0.07 -4.73 -4.66 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 5.665e-07 4.664e-07 -6.247 -6.331 -0.084 -3.75 H+ 2.679e-07 2.303e-07 -6.572 -6.638 -0.066 0.00 @@ -3237,16 +3235,17 @@ Ca 1.300e-02 CaSO4 4.188e-03 4.222e-03 -2.378 -2.375 0.004 8.41 CaHSO4+ 1.494e-08 1.240e-08 -7.826 -7.906 -0.081 (0) CaOH+ 3.769e-09 3.128e-09 -8.424 -8.505 -0.081 (0) -H(0) 7.164e-34 - H2 3.582e-34 3.611e-34 -33.446 -33.442 0.004 28.58 -O(0) 2.657e-15 - O2 1.329e-15 1.340e-15 -14.877 -14.873 0.004 32.47 +H(0) 7.178e-34 + H2 3.589e-34 3.618e-34 -33.445 -33.441 0.004 28.58 +O(0) 2.647e-15 + O2 1.323e-15 1.334e-15 -14.878 -14.875 0.004 32.47 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -100.739 -100.823 -0.084 21.28 - H2S 0.000e+00 0.000e+00 -100.854 -100.851 0.004 37.26 - S-2 0.000e+00 0.000e+00 -105.811 -106.124 -0.313 (0) + HS- 0.000e+00 0.000e+00 -100.735 -100.820 -0.084 21.28 + H2S 0.000e+00 0.000e+00 -100.851 -100.847 0.004 42.48 + S-2 0.000e+00 0.000e+00 -105.808 -106.121 -0.313 (0) + (H2S)2 0.000e+00 0.000e+00 -202.673 -202.670 0.004 27.96 S(6) 1.300e-02 - SO4-2 8.816e-03 4.271e-03 -2.055 -2.369 -0.315 16.78 + SO4-2 8.816e-03 4.271e-03 -2.055 -2.369 -0.315 16.39 CaSO4 4.188e-03 4.222e-03 -2.378 -2.375 0.004 8.41 HSO4- 2.862e-07 2.376e-07 -6.543 -6.624 -0.081 41.59 CaHSO4+ 1.494e-08 1.240e-08 -7.826 -7.906 -0.081 (0) @@ -3259,7 +3258,7 @@ S(6) 1.300e-02 Gypsum -0.07 -4.73 -4.66 CaSO4:2H2O H2(g) -30.30 -33.44 -3.14 H2 H2O(g) -0.67 -0.00 0.67 H2O - H2S(g) -99.53 -107.46 -7.94 H2S + H2S(g) -99.54 -107.46 -7.92 H2S O2(g) -11.80 -14.87 -3.07 O2 Sulfur -74.81 -70.70 4.11 S @@ -3291,16 +3290,15 @@ Gypsum -0.08 -4.75 -4.66 1.000e+00 0 -1.000e+00 pH = 6.628 Charge balance pe = 8.383 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 63°C) = 3645 - Density (g/cm³) = 0.98330 - Volume (L) = 1.05546 + Specific Conductance (µS/cm, 63°C) = 3535 + Density (g/cm³) = 0.98330 + Volume (L) = 1.05545 + Viscosity (mPa s) = 0.45025 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.460e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 63.00 + Temperature (°C) = 63.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -3310,7 +3308,7 @@ Gypsum -0.08 -4.75 -4.66 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 5.829e-07 4.805e-07 -6.234 -6.318 -0.084 -3.78 H+ 2.740e-07 2.357e-07 -6.562 -6.628 -0.065 0.00 @@ -3326,10 +3324,11 @@ O(0) 2.681e-15 O2 1.340e-15 1.351e-15 -14.873 -14.869 0.003 32.51 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -100.337 -100.421 -0.084 21.27 - H2S 0.000e+00 0.000e+00 -100.447 -100.443 0.003 37.26 + H2S 0.000e+00 0.000e+00 -100.447 -100.443 0.003 42.59 S-2 0.000e+00 0.000e+00 -105.397 -105.709 -0.312 (0) + (H2S)2 0.000e+00 0.000e+00 -201.860 -201.857 0.003 27.88 S(6) 1.274e-02 - SO4-2 8.650e-03 4.207e-03 -2.063 -2.376 -0.313 16.75 + SO4-2 8.650e-03 4.207e-03 -2.063 -2.376 -0.313 16.33 CaSO4 4.086e-03 4.119e-03 -2.389 -2.385 0.003 8.42 HSO4- 2.961e-07 2.460e-07 -6.529 -6.609 -0.080 41.59 CaHSO4+ 1.522e-08 1.265e-08 -7.818 -7.898 -0.080 (0) @@ -3342,7 +3341,7 @@ S(6) 1.274e-02 Gypsum -0.08 -4.75 -4.66 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 + H2S(g) -99.13 -107.05 -7.92 H2S O2(g) -11.80 -14.87 -3.07 O2 Sulfur -74.52 -70.42 4.09 S @@ -3374,16 +3373,15 @@ Gypsum -0.09 -4.76 -4.67 1.000e+00 0 -1.000e+00 pH = 6.618 Charge balance pe = 8.328 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 64°C) = 3630 - Density (g/cm³) = 0.98273 + Specific Conductance (µS/cm, 64°C) = 3517 + Density (g/cm³) = 0.98273 Volume (L) = 1.05603 + Viscosity (mPa s) = 0.44366 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.395e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 64.00 + Temperature (°C) = 64.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -3393,7 +3391,7 @@ Gypsum -0.09 -4.76 -4.67 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 5.996e-07 4.948e-07 -6.222 -6.306 -0.083 -3.81 H+ 2.802e-07 2.411e-07 -6.553 -6.618 -0.065 0.00 @@ -3409,10 +3407,11 @@ O(0) 2.677e-15 O2 1.338e-15 1.349e-15 -14.873 -14.870 0.003 32.55 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -99.929 -100.012 -0.083 21.25 - H2S 0.000e+00 0.000e+00 -100.034 -100.030 0.003 37.26 + H2S 0.000e+00 0.000e+00 -100.034 -100.030 0.003 42.71 S-2 0.000e+00 0.000e+00 -104.977 -105.287 -0.310 (0) + (H2S)2 0.000e+00 0.000e+00 -201.028 -201.025 0.003 27.81 S(6) 1.247e-02 - SO4-2 8.488e-03 4.143e-03 -2.071 -2.383 -0.311 16.72 + SO4-2 8.488e-03 4.143e-03 -2.071 -2.383 -0.311 16.26 CaSO4 3.986e-03 4.018e-03 -2.399 -2.396 0.003 8.44 HSO4- 3.062e-07 2.547e-07 -6.514 -6.594 -0.080 41.59 CaHSO4+ 1.550e-08 1.289e-08 -7.810 -7.890 -0.080 (0) @@ -3425,7 +3424,7 @@ S(6) 1.247e-02 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) -98.70 -106.63 -7.93 H2S + H2S(g) -98.71 -106.63 -7.92 H2S O2(g) -11.79 -14.87 -3.08 O2 Sulfur -74.22 -70.14 4.08 S @@ -3457,16 +3456,15 @@ Gypsum -0.10 -4.77 -4.67 1.000e+00 0 -1.000e+00 pH = 6.608 Charge balance pe = 8.273 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 65°C) = 3615 - Density (g/cm³) = 0.98215 + Specific Conductance (µS/cm, 65°C) = 3499 + Density (g/cm³) = 0.98216 Volume (L) = 1.05661 + Viscosity (mPa s) = 0.43723 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.331e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 65.00 + Temperature (°C) = 65.00 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -3476,7 +3474,7 @@ Gypsum -0.10 -4.77 -4.67 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 6.167e-07 5.095e-07 -6.210 -6.293 -0.083 -3.84 H+ 2.864e-07 2.466e-07 -6.543 -6.608 -0.065 0.00 @@ -3486,16 +3484,17 @@ Ca 1.222e-02 CaSO4 3.888e-03 3.918e-03 -2.410 -2.407 0.003 8.45 CaHSO4+ 1.578e-08 1.314e-08 -7.802 -7.881 -0.080 (0) CaOH+ 3.350e-09 2.789e-09 -8.475 -8.555 -0.080 (0) -H(0) 1.711e-33 - H2 8.557e-34 8.623e-34 -33.068 -33.064 0.003 28.58 +H(0) 1.712e-33 + H2 8.558e-34 8.624e-34 -33.068 -33.064 0.003 28.58 O(0) 2.679e-15 - O2 1.340e-15 1.350e-15 -14.873 -14.870 0.003 32.59 + O2 1.339e-15 1.350e-15 -14.873 -14.870 0.003 32.59 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -99.525 -99.608 -0.083 21.24 - H2S 0.000e+00 0.000e+00 -99.625 -99.621 0.003 37.26 + H2S 0.000e+00 0.000e+00 -99.624 -99.621 0.003 42.82 S-2 0.000e+00 0.000e+00 -104.561 -104.869 -0.308 (0) + (H2S)2 0.000e+00 0.000e+00 -200.205 -200.201 0.003 27.73 S(6) 1.222e-02 - SO4-2 8.328e-03 4.080e-03 -2.079 -2.389 -0.310 16.68 + SO4-2 8.328e-03 4.080e-03 -2.079 -2.389 -0.310 16.19 CaSO4 3.888e-03 3.918e-03 -2.410 -2.407 0.003 8.45 HSO4- 3.167e-07 2.636e-07 -6.499 -6.579 -0.080 41.59 CaHSO4+ 1.578e-08 1.314e-08 -7.802 -7.881 -0.080 (0) @@ -3508,7 +3507,7 @@ S(6) 1.222e-02 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 + H2S(g) -98.29 -106.22 -7.92 H2S O2(g) -11.79 -14.87 -3.08 O2 Sulfur -73.92 -69.86 4.06 S @@ -3540,16 +3539,15 @@ Gypsum -0.11 -4.79 -4.67 1.000e+00 0 -1.000e+00 pH = 6.598 Charge balance pe = 8.218 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 66°C) = 3599 - Density (g/cm³) = 0.98157 + Specific Conductance (µS/cm, 66°C) = 3481 + Density (g/cm³) = 0.98158 Volume (L) = 1.05720 + Viscosity (mPa s) = 0.43095 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.268e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 66.00 + Temperature (°C) = 66.00 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -3559,7 +3557,7 @@ Gypsum -0.11 -4.79 -4.67 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 6.341e-07 5.244e-07 -6.198 -6.280 -0.082 -3.87 H+ 2.927e-07 2.522e-07 -6.534 -6.598 -0.065 0.00 @@ -3569,16 +3567,17 @@ Ca 1.196e-02 CaSO4 3.793e-03 3.821e-03 -2.421 -2.418 0.003 8.47 CaHSO4+ 1.606e-08 1.338e-08 -7.794 -7.873 -0.079 (0) CaOH+ 3.222e-09 2.685e-09 -8.492 -8.571 -0.079 (0) -H(0) 2.288e-33 - H2 1.144e-33 1.152e-33 -32.942 -32.938 0.003 28.58 -O(0) 2.669e-15 - O2 1.335e-15 1.345e-15 -14.875 -14.871 0.003 32.63 +H(0) 2.284e-33 + H2 1.142e-33 1.151e-33 -32.942 -32.939 0.003 28.58 +O(0) 2.676e-15 + O2 1.338e-15 1.348e-15 -14.873 -14.870 0.003 32.63 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.120 -99.203 -0.082 21.22 - H2S 0.000e+00 0.000e+00 -99.214 -99.211 0.003 37.27 - S-2 0.000e+00 0.000e+00 -104.143 -104.450 -0.307 (0) + HS- 0.000e+00 0.000e+00 -99.123 -99.205 -0.082 21.22 + H2S 0.000e+00 0.000e+00 -99.216 -99.213 0.003 42.94 + S-2 0.000e+00 0.000e+00 -104.146 -104.453 -0.307 (0) + (H2S)2 0.000e+00 0.000e+00 -199.383 -199.380 0.003 27.65 S(6) 1.196e-02 - SO4-2 8.170e-03 4.018e-03 -2.088 -2.396 -0.308 16.64 + SO4-2 8.170e-03 4.018e-03 -2.088 -2.396 -0.308 16.11 CaSO4 3.793e-03 3.821e-03 -2.421 -2.418 0.003 8.47 HSO4- 3.274e-07 2.728e-07 -6.485 -6.564 -0.079 41.59 CaHSO4+ 1.606e-08 1.338e-08 -7.794 -7.873 -0.079 (0) @@ -3591,7 +3590,7 @@ S(6) 1.196e-02 Gypsum -0.11 -4.79 -4.67 CaSO4:2H2O H2(g) -29.80 -32.94 -3.14 H2 H2O(g) -0.59 -0.00 0.59 H2O - H2S(g) -97.87 -105.80 -7.93 H2S + H2S(g) -97.88 -105.80 -7.92 H2S O2(g) -11.79 -14.87 -3.08 O2 Sulfur -73.62 -69.58 4.04 S @@ -3623,16 +3622,15 @@ Gypsum -0.12 -4.80 -4.68 1.000e+00 0 -1.000e+00 pH = 6.589 Charge balance pe = 8.164 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 67°C) = 3583 - Density (g/cm³) = 0.98099 + Specific Conductance (µS/cm, 67°C) = 3461 + Density (g/cm³) = 0.98099 Volume (L) = 1.05779 + Viscosity (mPa s) = 0.42482 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.206e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 67.00 + Temperature (°C) = 67.00 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -3642,7 +3640,7 @@ Gypsum -0.12 -4.80 -4.68 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 6.519e-07 5.397e-07 -6.186 -6.268 -0.082 -3.90 H+ 2.990e-07 2.578e-07 -6.524 -6.589 -0.064 0.00 @@ -3658,10 +3656,11 @@ O(0) 2.684e-15 O2 1.342e-15 1.352e-15 -14.872 -14.869 0.003 32.67 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -98.726 -98.808 -0.082 21.21 - H2S 0.000e+00 0.000e+00 -98.814 -98.811 0.003 37.27 + H2S 0.000e+00 0.000e+00 -98.814 -98.811 0.003 43.05 S-2 0.000e+00 0.000e+00 -103.737 -104.042 -0.305 (0) + (H2S)2 0.000e+00 0.000e+00 -198.573 -198.570 0.003 27.57 S(6) 1.171e-02 - SO4-2 8.015e-03 3.957e-03 -2.096 -2.403 -0.307 16.59 + SO4-2 8.015e-03 3.957e-03 -2.096 -2.403 -0.307 16.04 CaSO4 3.699e-03 3.726e-03 -2.432 -2.429 0.003 8.48 HSO4- 3.384e-07 2.823e-07 -6.471 -6.549 -0.079 41.59 CaHSO4+ 1.635e-08 1.363e-08 -7.787 -7.865 -0.079 (0) @@ -3674,7 +3673,7 @@ S(6) 1.171e-02 Gypsum -0.12 -4.80 -4.68 CaSO4:2H2O H2(g) -29.68 -32.82 -3.14 H2 H2O(g) -0.57 -0.00 0.57 H2O - H2S(g) -97.46 -105.40 -7.93 H2S + H2S(g) -97.47 -105.40 -7.93 H2S O2(g) -11.79 -14.87 -3.08 O2 Sulfur -73.33 -69.30 4.02 S @@ -3706,16 +3705,15 @@ Gypsum -0.13 -4.81 -4.68 1.000e+00 0 -1.000e+00 pH = 6.579 Charge balance pe = 8.110 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 68°C) = 3566 - Density (g/cm³) = 0.98040 - Volume (L) = 1.05840 + Specific Conductance (µS/cm, 68°C) = 3442 + Density (g/cm³) = 0.98040 + Volume (L) = 1.05839 + Viscosity (mPa s) = 0.41884 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.145e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 68.00 + Temperature (°C) = 68.00 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -3725,7 +3723,7 @@ Gypsum -0.13 -4.81 -4.68 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 6.700e-07 5.553e-07 -6.174 -6.255 -0.082 -3.93 H+ 3.054e-07 2.634e-07 -6.515 -6.579 -0.064 0.00 @@ -3741,10 +3739,11 @@ O(0) 2.677e-15 O2 1.338e-15 1.348e-15 -14.873 -14.870 0.003 32.71 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -98.327 -98.408 -0.082 21.19 - H2S 0.000e+00 0.000e+00 -98.409 -98.406 0.003 37.27 + H2S 0.000e+00 0.000e+00 -98.409 -98.406 0.003 43.16 S-2 0.000e+00 0.000e+00 -103.325 -103.629 -0.304 (0) + (H2S)2 0.000e+00 0.000e+00 -197.759 -197.755 0.003 27.49 S(6) 1.147e-02 - SO4-2 7.863e-03 3.896e-03 -2.104 -2.409 -0.305 16.55 + SO4-2 7.863e-03 3.896e-03 -2.104 -2.409 -0.305 15.96 CaSO4 3.606e-03 3.633e-03 -2.443 -2.440 0.003 8.50 HSO4- 3.498e-07 2.920e-07 -6.456 -6.535 -0.078 41.59 CaHSO4+ 1.663e-08 1.388e-08 -7.779 -7.858 -0.078 (0) @@ -3757,7 +3756,7 @@ S(6) 1.147e-02 Gypsum -0.13 -4.81 -4.68 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 + H2S(g) -97.06 -104.99 -7.93 H2S O2(g) -11.79 -14.87 -3.08 O2 Sulfur -73.03 -69.03 4.00 S @@ -3789,16 +3788,15 @@ Gypsum -0.14 -4.83 -4.69 1.000e+00 0 -1.000e+00 pH = 6.570 Charge balance pe = 8.057 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 69°C) = 3548 - Density (g/cm³) = 0.97980 + Specific Conductance (µS/cm, 69°C) = 3422 + Density (g/cm³) = 0.97981 Volume (L) = 1.05900 + Viscosity (mPa s) = 0.41299 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.086e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 69.00 + Temperature (°C) = 69.00 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -3808,7 +3806,7 @@ Gypsum -0.14 -4.83 -4.69 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 6.884e-07 5.712e-07 -6.162 -6.243 -0.081 -3.97 H+ 3.118e-07 2.692e-07 -6.506 -6.570 -0.064 0.00 @@ -3824,10 +3822,11 @@ O(0) 2.685e-15 O2 1.343e-15 1.352e-15 -14.872 -14.869 0.003 32.75 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -97.935 -98.016 -0.081 21.17 - H2S 0.000e+00 0.000e+00 -98.012 -98.009 0.003 37.27 + H2S 0.000e+00 0.000e+00 -98.012 -98.009 0.003 43.27 S-2 0.000e+00 0.000e+00 -102.922 -103.224 -0.302 (0) + (H2S)2 0.000e+00 0.000e+00 -196.959 -196.956 0.003 27.41 S(6) 1.123e-02 - SO4-2 7.714e-03 3.837e-03 -2.113 -2.416 -0.303 16.50 + SO4-2 7.714e-03 3.837e-03 -2.113 -2.416 -0.303 15.87 CaSO4 3.516e-03 3.541e-03 -2.454 -2.451 0.003 8.51 HSO4- 3.614e-07 3.019e-07 -6.442 -6.520 -0.078 41.58 CaHSO4+ 1.692e-08 1.413e-08 -7.772 -7.850 -0.078 (0) @@ -3840,7 +3839,7 @@ S(6) 1.123e-02 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) -96.65 -104.59 -7.93 H2S + 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 @@ -3872,16 +3871,15 @@ Gypsum -0.15 -4.84 -4.69 1.000e+00 0 -1.000e+00 pH = 6.561 Charge balance pe = 8.003 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 70°C) = 3530 - Density (g/cm³) = 0.97921 - Volume (L) = 1.05962 + Specific Conductance (µS/cm, 70°C) = 3401 + Density (g/cm³) = 0.97921 + Volume (L) = 1.05961 + Viscosity (mPa s) = 0.40729 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.027e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 70.00 + Temperature (°C) = 70.00 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -3891,7 +3889,7 @@ Gypsum -0.15 -4.84 -4.69 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 7.072e-07 5.874e-07 -6.150 -6.231 -0.081 -4.00 H+ 3.183e-07 2.749e-07 -6.497 -6.561 -0.064 0.00 @@ -3907,10 +3905,11 @@ O(0) 2.685e-15 O2 1.343e-15 1.352e-15 -14.872 -14.869 0.003 32.79 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -97.543 -97.624 -0.081 21.15 - H2S 0.000e+00 0.000e+00 -97.614 -97.611 0.003 37.27 + H2S 0.000e+00 0.000e+00 -97.614 -97.611 0.003 43.37 S-2 0.000e+00 0.000e+00 -102.517 -102.818 -0.300 (0) + (H2S)2 0.000e+00 0.000e+00 -196.159 -196.156 0.003 27.32 S(6) 1.099e-02 - SO4-2 7.567e-03 3.778e-03 -2.121 -2.423 -0.302 16.45 + SO4-2 7.567e-03 3.778e-03 -2.121 -2.423 -0.302 15.78 CaSO4 3.428e-03 3.452e-03 -2.465 -2.462 0.003 8.53 HSO4- 3.733e-07 3.122e-07 -6.428 -6.506 -0.078 41.58 CaHSO4+ 1.720e-08 1.438e-08 -7.764 -7.842 -0.078 (0) @@ -3955,16 +3954,15 @@ Gypsum -0.16 -4.85 -4.70 1.000e+00 0 -1.000e+00 pH = 6.552 Charge balance pe = 7.950 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 71°C) = 3511 - Density (g/cm³) = 0.97860 - Volume (L) = 1.06024 + Specific Conductance (µS/cm, 71°C) = 3380 + Density (g/cm³) = 0.97861 + Volume (L) = 1.06023 + Viscosity (mPa s) = 0.40171 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.969e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 71.00 + Temperature (°C) = 71.00 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 @@ -3974,7 +3972,7 @@ Gypsum -0.16 -4.85 -4.70 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 7.264e-07 6.040e-07 -6.139 -6.219 -0.080 -4.04 H+ 3.249e-07 2.808e-07 -6.488 -6.552 -0.063 0.00 @@ -3990,10 +3988,11 @@ O(0) 2.683e-15 O2 1.342e-15 1.351e-15 -14.872 -14.869 0.003 32.83 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -97.153 -97.233 -0.080 21.12 - H2S 0.000e+00 0.000e+00 -97.218 -97.215 0.003 37.27 + H2S 0.000e+00 0.000e+00 -97.218 -97.215 0.003 43.48 S-2 0.000e+00 0.000e+00 -102.115 -102.414 -0.299 (0) + (H2S)2 0.000e+00 0.000e+00 -195.362 -195.359 0.003 27.24 S(6) 1.076e-02 - SO4-2 7.422e-03 3.719e-03 -2.129 -2.430 -0.300 16.39 + SO4-2 7.422e-03 3.719e-03 -2.129 -2.430 -0.300 15.69 CaSO4 3.341e-03 3.364e-03 -2.476 -2.473 0.003 8.54 HSO4- 3.856e-07 3.227e-07 -6.414 -6.491 -0.077 41.57 CaHSO4+ 1.748e-08 1.464e-08 -7.757 -7.835 -0.077 (0) @@ -4037,17 +4036,16 @@ Gypsum -0.17 -4.87 -4.70 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.543 Charge balance - pe = 7.895 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 72°C) = 3492 - Density (g/cm³) = 0.97799 - Volume (L) = 1.06087 + pe = 7.926 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 72°C) = 3359 + Density (g/cm³) = 0.97800 + Volume (L) = 1.06086 + Viscosity (mPa s) = 0.39627 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.912e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 72.00 + Temperature (°C) = 72.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -4057,7 +4055,7 @@ Gypsum -0.17 -4.87 -4.70 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 7.459e-07 6.209e-07 -6.127 -6.207 -0.080 -4.08 H+ 3.314e-07 2.866e-07 -6.480 -6.543 -0.063 0.00 @@ -4067,16 +4065,17 @@ Ca 1.054e-02 CaSO4 3.256e-03 3.278e-03 -2.487 -2.484 0.003 8.55 CaHSO4+ 1.777e-08 1.489e-08 -7.750 -7.827 -0.077 (0) CaOH+ 2.565e-09 2.149e-09 -8.591 -8.668 -0.077 (0) -H(0) 1.249e-32 - H2 6.247e-33 6.289e-33 -32.204 -32.201 0.003 28.58 -O(0) 2.650e-15 - O2 1.325e-15 1.334e-15 -14.878 -14.875 0.003 32.87 +H(0) 1.086e-32 + H2 5.432e-33 5.469e-33 -32.265 -32.262 0.003 28.58 +O(0) 3.505e-15 + O2 1.752e-15 1.764e-15 -14.756 -14.753 0.003 32.87 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -96.755 -96.835 -0.080 21.10 - H2S 0.000e+00 0.000e+00 -96.815 -96.812 0.003 37.27 - S-2 0.000e+00 0.000e+00 -101.705 -102.002 -0.297 (0) + HS- 0.000e+00 0.000e+00 -96.998 -97.077 -0.080 21.10 + H2S 0.000e+00 0.000e+00 -97.057 -97.055 0.003 43.59 + S-2 0.000e+00 0.000e+00 -101.948 -102.245 -0.297 (0) + (H2S)2 0.000e+00 0.000e+00 -195.036 -195.033 0.003 27.16 S(6) 1.054e-02 - SO4-2 7.280e-03 3.662e-03 -2.138 -2.436 -0.298 16.33 + SO4-2 7.280e-03 3.662e-03 -2.138 -2.436 -0.298 15.60 CaSO4 3.256e-03 3.278e-03 -2.487 -2.484 0.003 8.55 HSO4- 3.981e-07 3.336e-07 -6.400 -6.477 -0.077 41.56 CaHSO4+ 1.777e-08 1.489e-08 -7.750 -7.827 -0.077 (0) @@ -4087,11 +4086,11 @@ S(6) 1.054e-02 Anhydrite 0.00 -4.87 -4.87 CaSO4 Gypsum -0.17 -4.87 -4.70 CaSO4:2H2O - H2(g) -29.07 -32.20 -3.13 H2 + H2(g) -29.13 -32.26 -3.13 H2 H2O(g) -0.48 -0.00 0.48 H2O - H2S(g) -95.45 -103.38 -7.93 H2S - O2(g) -11.78 -14.87 -3.09 O2 - Sulfur -71.87 -67.94 3.93 S + H2S(g) -95.69 -103.62 -7.93 H2S + O2(g) -11.66 -14.75 -3.09 O2 + Sulfur -72.05 -68.12 3.93 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4120,17 +4119,16 @@ Gypsum -0.18 -4.88 -4.70 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.534 Charge balance - pe = 7.843 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 73°C) = 3473 - Density (g/cm³) = 0.97738 - Volume (L) = 1.06150 + pe = 7.873 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 73°C) = 3337 + Density (g/cm³) = 0.97738 + Volume (L) = 1.06149 + Viscosity (mPa s) = 0.39095 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.856e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 73.00 + Temperature (°C) = 73.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -4140,7 +4138,7 @@ Gypsum -0.18 -4.88 -4.70 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 7.658e-07 6.382e-07 -6.116 -6.195 -0.079 -4.12 H+ 3.381e-07 2.926e-07 -6.471 -6.534 -0.063 0.00 @@ -4150,16 +4148,17 @@ Ca 1.031e-02 CaSO4 3.173e-03 3.194e-03 -2.499 -2.496 0.003 8.57 CaHSO4+ 1.806e-08 1.514e-08 -7.743 -7.820 -0.076 (0) CaOH+ 2.471e-09 2.072e-09 -8.607 -8.684 -0.076 (0) -H(0) 1.648e-32 - H2 8.238e-33 8.292e-33 -32.084 -32.081 0.003 28.58 -O(0) 2.650e-15 - O2 1.325e-15 1.334e-15 -14.878 -14.875 0.003 32.91 +H(0) 1.433e-32 + H2 7.164e-33 7.211e-33 -32.145 -32.142 0.003 28.58 +O(0) 3.504e-15 + O2 1.752e-15 1.764e-15 -14.756 -14.754 0.003 32.91 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -96.370 -96.449 -0.079 21.08 - H2S 0.000e+00 0.000e+00 -96.424 -96.421 0.003 37.28 - S-2 0.000e+00 0.000e+00 -101.308 -101.604 -0.296 (0) + HS- 0.000e+00 0.000e+00 -96.613 -96.692 -0.079 21.08 + H2S 0.000e+00 0.000e+00 -96.667 -96.664 0.003 43.69 + S-2 0.000e+00 0.000e+00 -101.551 -101.846 -0.296 (0) + (H2S)2 0.000e+00 0.000e+00 -194.250 -194.247 0.003 27.07 S(6) 1.031e-02 - SO4-2 7.141e-03 3.605e-03 -2.146 -2.443 -0.297 16.27 + SO4-2 7.141e-03 3.605e-03 -2.146 -2.443 -0.297 15.50 CaSO4 3.173e-03 3.194e-03 -2.499 -2.496 0.003 8.57 HSO4- 4.110e-07 3.447e-07 -6.386 -6.463 -0.076 41.55 CaHSO4+ 1.806e-08 1.514e-08 -7.743 -7.820 -0.076 (0) @@ -4170,11 +4169,11 @@ S(6) 1.031e-02 Anhydrite 0.00 -4.88 -4.88 CaSO4 Gypsum -0.18 -4.88 -4.70 CaSO4:2H2O - H2(g) -28.95 -32.08 -3.13 H2 + H2(g) -29.01 -32.14 -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 -71.59 -67.67 3.92 S + H2S(g) -95.29 -103.23 -7.94 H2S + O2(g) -11.66 -14.75 -3.09 O2 + Sulfur -71.77 -67.85 3.92 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4204,16 +4203,15 @@ Gypsum -0.18 -4.89 -4.71 1.000e+00 0 -1.000e+00 pH = 6.525 Charge balance pe = 7.790 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 74°C) = 3453 - Density (g/cm³) = 0.97676 - Volume (L) = 1.06214 + Specific Conductance (µS/cm, 74°C) = 3315 + Density (g/cm³) = 0.97677 + Volume (L) = 1.06213 + Viscosity (mPa s) = 0.38575 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.802e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 74.00 + Temperature (°C) = 74.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -4223,7 +4221,7 @@ Gypsum -0.18 -4.89 -4.71 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 7.861e-07 6.558e-07 -6.105 -6.183 -0.079 -4.16 H+ 3.448e-07 2.985e-07 -6.462 -6.525 -0.063 0.00 @@ -4239,10 +4237,11 @@ O(0) 2.656e-15 O2 1.328e-15 1.336e-15 -14.877 -14.874 0.003 32.95 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -95.989 -96.068 -0.079 21.05 - H2S 0.000e+00 0.000e+00 -96.037 -96.035 0.003 37.28 + H2S 0.000e+00 0.000e+00 -96.037 -96.035 0.003 43.79 S-2 0.000e+00 0.000e+00 -100.915 -101.209 -0.294 (0) + (H2S)2 0.000e+00 0.000e+00 -192.987 -192.984 0.003 26.98 S(6) 1.010e-02 - SO4-2 7.004e-03 3.549e-03 -2.155 -2.450 -0.295 16.21 + SO4-2 7.004e-03 3.549e-03 -2.155 -2.450 -0.295 15.40 CaSO4 3.092e-03 3.112e-03 -2.510 -2.507 0.003 8.58 HSO4- 4.242e-07 3.561e-07 -6.372 -6.448 -0.076 41.54 CaHSO4+ 1.834e-08 1.540e-08 -7.737 -7.813 -0.076 (0) @@ -4255,7 +4254,7 @@ S(6) 1.010e-02 Gypsum -0.18 -4.89 -4.71 CaSO4:2H2O H2(g) -28.83 -31.96 -3.13 H2 H2O(g) -0.44 -0.00 0.44 H2O - H2S(g) -94.66 -102.59 -7.93 H2S + H2S(g) -94.66 -102.59 -7.94 H2S O2(g) -11.78 -14.87 -3.10 O2 Sulfur -71.30 -67.40 3.90 S @@ -4287,16 +4286,15 @@ Gypsum -0.19 -4.91 -4.71 1.000e+00 0 -1.000e+00 pH = 6.516 Charge balance pe = 7.738 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 3433 - Density (g/cm³) = 0.97614 - Volume (L) = 1.06279 + Specific Conductance (µS/cm, 75°C) = 3292 + Density (g/cm³) = 0.97614 + Volume (L) = 1.06278 + Viscosity (mPa s) = 0.38066 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.748e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 75.00 + Temperature (°C) = 75.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -4306,7 +4304,7 @@ Gypsum -0.19 -4.91 -4.71 1.000e+00 0 -1.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 8.067e-07 6.737e-07 -6.093 -6.172 -0.078 -4.20 H+ 3.515e-07 3.046e-07 -6.454 -6.516 -0.062 0.00 @@ -4322,10 +4320,11 @@ O(0) 2.650e-15 O2 1.325e-15 1.333e-15 -14.878 -14.875 0.003 32.99 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -95.607 -95.685 -0.078 21.03 - H2S 0.000e+00 0.000e+00 -95.649 -95.647 0.003 37.28 + H2S 0.000e+00 0.000e+00 -95.649 -95.647 0.003 43.89 S-2 0.000e+00 0.000e+00 -100.521 -100.813 -0.293 (0) + (H2S)2 0.000e+00 0.000e+00 -192.206 -192.204 0.003 26.89 S(6) 9.882e-03 - SO4-2 6.869e-03 3.493e-03 -2.163 -2.457 -0.294 16.14 + SO4-2 6.869e-03 3.493e-03 -2.163 -2.457 -0.294 15.29 CaSO4 3.012e-03 3.031e-03 -2.521 -2.518 0.003 8.59 HSO4- 4.377e-07 3.678e-07 -6.359 -6.434 -0.076 41.53 CaHSO4+ 1.863e-08 1.565e-08 -7.730 -7.805 -0.076 (0) @@ -4338,7 +4337,7 @@ S(6) 9.882e-03 Gypsum -0.19 -4.91 -4.71 CaSO4:2H2O H2(g) -28.71 -31.84 -3.13 H2 H2O(g) -0.42 -0.00 0.42 H2O - H2S(g) -94.27 -102.20 -7.93 H2S + H2S(g) -94.26 -102.20 -7.94 H2S O2(g) -11.78 -14.88 -3.10 O2 Sulfur -71.02 -67.14 3.88 S @@ -4353,7 +4352,3 @@ End of simulation. Reading input data for simulation 2. ------------------------------------ -------------------------------- -End of Run after 0.037 Seconds. -------------------------------- - diff --git a/ex2.sel b/ex2.sel index 820ff96e..7ec7fa6f 100644 --- a/ex2.sel +++ b/ex2.sel @@ -2,52 +2,52 @@ 1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990 1 react 1 -99 0 1 7.06605 10.7446 25.000 -0.3045 0.0000 1 react 1 -99 0 2 7.0524 10.6757 26.000 -0.2935 0.0000 - 1 react 1 -99 0 3 7.03885 10.6076 27.000 -0.2825 0.0000 + 1 react 1 -99 0 3 7.03885 10.6068 27.000 -0.2825 0.0000 1 react 1 -99 0 4 7.0254 10.5389 28.000 -0.2716 0.0000 1 react 1 -99 0 5 7.01206 10.472 29.000 -0.2608 0.0000 - 1 react 1 -99 0 6 6.99884 10.4047 30.000 -0.2500 0.0000 + 1 react 1 -99 0 6 6.99884 10.4042 30.000 -0.2500 0.0000 1 react 1 -99 0 7 6.98574 10.3381 31.000 -0.2392 0.0000 1 react 1 -99 0 8 6.97276 10.2711 32.000 -0.2285 0.0000 1 react 1 -99 0 9 6.95991 10.2057 33.000 -0.2179 0.0000 1 react 1 -99 0 10 6.94718 10.1398 34.000 -0.2073 0.0000 1 react 1 -99 0 11 6.93459 10.0744 35.000 -0.1967 0.0000 - 1 react 1 -99 0 12 6.92213 10.0095 36.000 -0.1862 0.0000 + 1 react 1 -99 0 12 6.92213 10.0096 36.000 -0.1862 0.0000 1 react 1 -99 0 13 6.90981 -1.77748 37.000 -0.1757 0.0000 1 react 1 -99 0 14 6.89762 9.88087 38.000 -0.1653 0.0000 1 react 1 -99 0 15 6.88557 9.8475 39.000 -0.1549 0.0000 1 react 1 -99 0 16 6.87366 9.75454 40.000 -0.1445 0.0000 1 react 1 -99 0 17 6.86189 9.6907 41.000 -0.1342 0.0000 - 1 react 1 -99 0 18 6.85026 9.62805 42.000 -0.1239 0.0000 + 1 react 1 -99 0 18 6.85026 9.62849 42.000 -0.1239 0.0000 1 react 1 -99 0 19 6.83878 9.56563 43.000 -0.1137 0.0000 1 react 1 -99 0 20 6.82743 9.50339 44.000 -0.1035 0.0000 - 1 react 1 -99 0 21 6.81623 9.44156 45.000 -0.0934 0.0000 - 1 react 1 -99 0 22 6.80517 9.38019 46.000 -0.0833 0.0000 - 1 react 1 -99 0 23 6.79425 9.31898 47.000 -0.0732 0.0000 - 1 react 1 -99 0 24 6.78347 9.25713 48.000 -0.0632 0.0000 + 1 react 1 -99 0 21 6.81623 9.4423 45.000 -0.0934 0.0000 + 1 react 1 -99 0 22 6.80517 9.38059 46.000 -0.0833 0.0000 + 1 react 1 -99 0 23 6.79425 9.31892 47.000 -0.0732 0.0000 + 1 react 1 -99 0 24 6.78347 9.28758 48.000 -0.0632 0.0000 1 react 1 -99 0 25 6.77284 9.19657 49.000 -0.0532 0.0000 - 1 react 1 -99 0 26 6.76235 -1.65496 50.000 -0.0432 0.0000 + 1 react 1 -99 0 26 6.76235 -1.65497 50.000 -0.0432 0.0000 1 react 1 -99 0 27 6.752 9.07753 51.000 -0.0333 0.0000 1 react 1 -99 0 28 6.7418 9.04685 52.000 -0.0234 0.0000 - 1 react 1 -99 0 29 6.73173 8.9571 53.000 -0.0136 0.0000 - 1 react 1 -99 0 30 6.72181 -1.62168 54.000 -0.0038 0.0000 + 1 react 1 -99 0 29 6.73173 8.91536 53.000 -0.0136 0.0000 + 1 react 1 -99 0 30 6.72181 -1.62166 54.000 -0.0038 0.0000 1 react 1 -99 0 31 6.71125 8.83248 55.000 0.0000 -0.0060 1 react 1 -99 0 32 6.70039 8.7747 56.000 0.0000 -0.0157 1 react 1 -99 0 33 6.68965 8.71845 57.000 0.0000 -0.0254 - 1 react 1 -99 0 34 6.67903 8.69145 58.000 0.0000 -0.0350 - 1 react 1 -99 0 35 6.66853 8.63516 59.000 0.0000 -0.0446 + 1 react 1 -99 0 34 6.67903 8.66099 58.000 0.0000 -0.0350 + 1 react 1 -99 0 35 6.66853 8.60479 59.000 0.0000 -0.0446 1 react 1 -99 0 36 6.65815 8.54826 60.000 0.0000 -0.0542 1 react 1 -99 0 37 6.64789 8.4935 61.000 0.0000 -0.0638 - 1 react 1 -99 0 38 6.63774 8.43727 62.000 0.0000 -0.0733 + 1 react 1 -99 0 38 6.63774 8.43683 62.000 0.0000 -0.0733 1 react 1 -99 0 39 6.62771 8.38286 63.000 0.0000 -0.0828 1 react 1 -99 0 40 6.6178 8.32762 64.000 0.0000 -0.0922 - 1 react 1 -99 0 41 6.608 8.2729 65.000 0.0000 -0.1016 - 1 react 1 -99 0 42 6.59833 8.21794 66.000 0.0000 -0.1110 + 1 react 1 -99 0 41 6.608 8.27289 65.000 0.0000 -0.1016 + 1 react 1 -99 0 42 6.59833 8.21823 66.000 0.0000 -0.1110 1 react 1 -99 0 43 6.58876 8.16425 67.000 0.0000 -0.1204 1 react 1 -99 0 44 6.57931 8.10992 68.000 0.0000 -0.1297 1 react 1 -99 0 45 6.56998 8.05651 69.000 0.0000 -0.1390 1 react 1 -99 0 46 6.56075 8.00299 70.000 0.0000 -0.1483 1 react 1 -99 0 47 6.55165 7.94963 71.000 0.0000 -0.1575 - 1 react 1 -99 0 48 6.54265 7.89527 72.000 0.0000 -0.1667 - 1 react 1 -99 0 49 6.53376 7.84251 73.000 0.0000 -0.1758 + 1 react 1 -99 0 48 6.54265 7.92563 72.000 0.0000 -0.1667 + 1 react 1 -99 0 49 6.53376 7.87284 73.000 0.0000 -0.1758 1 react 1 -99 0 50 6.52499 7.79021 74.000 0.0000 -0.1850 1 react 1 -99 0 51 6.51633 7.73768 75.000 0.0000 -0.1941 diff --git a/ex20-c13.tsv b/ex20-c13.tsv index e3f905bf..98d55bca 100644 --- a/ex20-c13.tsv +++ b/ex20-c13.tsv @@ -5,4 +5,4 @@ X Netpath 0.020 -1.96 0.030 -1.46 0.040 -1.37 -0.050 -1.355 \ No newline at end of file +0.050 -1.355 diff --git a/ex20-c14.tsv b/ex20-c14.tsv index c1f05442..2244d215 100644 --- a/ex20-c14.tsv +++ b/ex20-c14.tsv @@ -5,4 +5,4 @@ X Netpath 0.020 2.87 0.030 0.51 0.040 0.09 -0.050 0.017 \ No newline at end of file +0.050 0.017 diff --git a/ex20a.out b/ex20a.out index a851f897..629dc8c7 100644 --- a/ex20a.out +++ b/ex20a.out @@ -83,7 +83,7 @@ Initial solution 1. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.998e-03 Total CO2 (mol/kg) = 2.000e-03 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 1.667e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 8 @@ -93,7 +93,7 @@ Initial solution 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.673e-06 1.586e-06 -5.776 -5.800 -0.023 (0) H3O+ 6.628e-09 6.310e-09 -8.179 -8.200 -0.021 0.00 @@ -217,8 +217,8 @@ Calcite 2.54e-07 Isotope Ratio Ratio Input Units - R(D) 1.55760e-04 2.2204e-13 permil - R(18O) 2.00520e-03 -3.9446e-07 permil + R(D) 1.55760e-04 -1.3101e-11 permil + R(18O) 2.00520e-03 -3.9447e-07 permil R(13C) 1.11802e-02 -0.00026756 permil R(D) H2O(l) 1.55760e-04 1.138e-05 permil R(18O) H2O(l) 2.00520e-03 -3.9132e-05 permil @@ -249,15 +249,15 @@ 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 -3.3307e-12 0 +Alpha D H2(aq)/H2O(l) 1 5.7732e-12 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha D HCO3-/H2O(l) 1 2.254e-09 0 -Alpha 18O HCO3-/H2O(l) 1 -2.1094e-12 0 +Alpha D HCO3-/H2O(l) 1 2.2555e-09 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 18O CO3-2/H2O(l) 1 -1.5682e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5554e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha D CH4(aq)/H2O(l) 1 -3.7478e-09 0 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 +Alpha D CH4(aq)/H2O(l) 1 -3.7507e-09 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.2188e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 @@ -281,33 +281,33 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Mass of water (kg) = 9.968e-01 Total alkalinity (eq/kg) = 2.004e-03 Total CO2 (mol/kg) = 1.984e-03 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 1.667e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Iterations = 64 Total H = 1.109971e+02 Total O = 5.540110e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.661e-06 1.575e-06 -5.780 -5.803 -0.023 (0) H3O+ 6.648e-09 6.328e-09 -8.177 -8.199 -0.021 0.00 H2O 5.556e+01 9.977e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.764e-27 - CH4 2.763e-27 2.764e-27 -26.559 -26.558 0.000 (0) - CH3D 1.721e-30 1.722e-30 -29.764 -29.764 0.000 (0) +C(-4) 2.777e-27 + CH4 2.775e-27 2.777e-27 -26.557 -26.556 0.000 (0) + CH3D 1.729e-30 1.730e-30 -29.762 -29.762 0.000 (0) C(4) 1.984e-03 HCO3- 1.916e-03 1.817e-03 -2.718 -2.741 -0.023 (0) CO2 2.597e-05 2.598e-05 -4.586 -4.585 0.000 (0) CO3-2 1.661e-05 1.344e-05 -4.780 -4.872 -0.092 (0) CaHCO3+ 5.917e-06 5.618e-06 -5.228 -5.250 -0.023 (0) CaCO3 5.466e-06 5.469e-06 -5.262 -5.262 0.000 (0) + HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) - HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0) NaCO3- 3.463e-07 3.284e-07 -6.461 -6.484 -0.023 (0) DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0) @@ -315,14 +315,14 @@ C(4) 1.984e-03 CO2[18O]-2 9.993e-08 8.086e-08 -7.000 -7.092 -0.092 (0) CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0) CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) - CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) + CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) HCO[18O]2- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0) HC[18O]2O- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0) HC[18O]O[18O]- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0) - NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaHCO2[18O] 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaHCO[18O]O 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) + NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0) Ca 3.098e-04 Ca+2 2.982e-04 2.422e-04 -3.525 -3.616 -0.090 (0) @@ -332,21 +332,21 @@ Ca 3.098e-04 Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0) CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0) CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) - CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) + CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaDCO3+ 9.216e-10 8.750e-10 -9.035 -9.058 -0.023 (0) Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0) -D(0) 5.649e-19 - HD 5.648e-19 5.651e-19 -18.248 -18.248 0.000 (0) - D2 4.399e-23 4.401e-23 -22.357 -22.356 0.000 (0) +D(0) 5.656e-19 + HD 5.655e-19 5.658e-19 -18.248 -18.247 0.000 (0) + D2 4.404e-23 4.406e-23 -22.356 -22.356 0.000 (0) D(1) 1.734e-02 HDO 1.731e-02 3.108e-04 -1.762 -3.507 -1.746 (0) HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0) D2O 1.348e-06 2.421e-08 -5.870 -7.616 -1.746 (0) DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0) -H(0) 3.627e-15 - H2 1.813e-15 1.814e-15 -14.742 -14.741 0.000 (0) - HD 5.648e-19 5.651e-19 -18.248 -18.248 0.000 (0) +H(0) 3.632e-15 + H2 1.815e-15 1.816e-15 -14.741 -14.741 0.000 (0) + HD 5.655e-19 5.658e-19 -18.248 -18.247 0.000 (0) Na 1.385e-03 Na+ 1.383e-03 1.312e-03 -2.859 -2.882 -0.023 (0) NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0) @@ -358,11 +358,11 @@ Na 1.385e-03 NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.900 -62.899 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0) -[13C](-4) 3.064e-29 - [13C]H4 3.062e-29 3.064e-29 -28.514 -28.514 0.000 (0) - [13C]H3D 1.908e-32 1.909e-32 -31.719 -31.719 0.000 (0) + O2 0.000e+00 0.000e+00 -62.901 -62.900 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -65.297 -65.297 0.000 (0) +[13C](-4) 3.079e-29 + [13C]H4 3.077e-29 3.078e-29 -28.512 -28.512 0.000 (0) + [13C]H3D 1.917e-32 1.918e-32 -31.717 -31.717 0.000 (0) [13C](4) 2.218e-05 H[13C]O3- 2.143e-05 2.032e-05 -4.669 -4.692 -0.023 (0) [13C]O2 2.878e-07 2.880e-07 -6.541 -6.541 0.000 (0) @@ -370,20 +370,20 @@ O(0) 0.000e+00 CaH[13C]O3+ 6.616e-08 6.281e-08 -7.179 -7.202 -0.023 (0) Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0) H[13C]O2[18O]- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) - H[13C][18O]O2- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) H[13C]O[18O]O- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) + H[13C][18O]O2- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) NaH[13C]O3 1.499e-08 1.499e-08 -7.824 -7.824 0.000 (0) Na[13C]O3- 3.866e-09 3.667e-09 -8.413 -8.436 -0.023 (0) D[13C]O3- 3.337e-09 3.165e-09 -8.477 -8.500 -0.023 (0) [13C]O[18O] 1.203e-09 1.204e-09 -8.920 -8.920 0.000 (0) [13C]O2[18O]-2 1.116e-09 9.028e-10 -8.952 -9.044 -0.092 (0) Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0) - CaH[13C][18O]O2+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) - CaH[13C]O[18O]O+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) CaH[13C]O2[18O]+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) + CaH[13C]O[18O]O+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) + CaH[13C][18O]O2+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) + H[13C]O[18O]2- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) H[13C][18O]2O- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) H[13C][18O]O[18O]- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) - H[13C]O[18O]2- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) NaH[13C]O2[18O] 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0) NaH[13C]O[18O]O 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0) NaH[13C][18O]O2 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0) @@ -392,11 +392,11 @@ O(0) 0.000e+00 H2[18O] 1.114e-01 2.001e-03 -0.953 -2.699 -1.746 (0) HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0) HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) - HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) + HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -68.295 -68.295 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -65.297 -65.297 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -68.296 -68.296 0.000 (0) ------------------------------Saturation indices------------------------------- @@ -407,10 +407,10 @@ O(0) 0.000e+00 [13C]H2D2(g) -32.49 -36.13 -3.64 [13C]H2D2 [13C]H3D(g) -28.86 -32.32 -3.46 [13C]H3D [13C]H4(g) -25.65 -28.51 -2.86 [13C]H4 - [13C]HD3(g) -36.47 -39.94 -3.46 [13C]HD3 + [13C]HD3(g) -36.47 -39.93 -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) -66.00 -68.29 -2.29 [18O]2 + [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] @@ -421,8 +421,8 @@ O(0) 0.000e+00 CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CD4(g) -38.93 -41.79 -2.86 CD4 - CH2D2(g) -30.54 -34.17 -3.64 CH2D2 - CH3D(g) -26.90 -30.37 -3.46 CH3D + CH2D2(g) -30.53 -34.17 -3.64 CH2D2 + CH3D(g) -26.90 -30.36 -3.46 CH3D CH4(g) -23.70 -26.56 -2.86 CH4 CHD3(g) -34.52 -37.98 -3.46 CHD3 CO2(g) -3.12 -4.59 -1.47 CO2 @@ -437,7 +437,7 @@ O(0) 0.000e+00 HD[18O](g) -7.75 -6.51 1.25 HD[18O] HDO(g) -5.05 -3.81 1.24 HDO O2(g) -60.01 -62.90 -2.89 O2 - O[18O](g) -62.70 -65.60 -2.89 O[18O] + O[18O](g) -62.71 -65.60 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -450,7 +450,3 @@ End of simulation. Reading input data for simulation 4. ------------------------------------ -------------------------------- -End of Run after 0.089 Seconds. -------------------------------- - diff --git a/ex20b.out b/ex20b.out index f3dbe40a..70043349 100644 --- a/ex20b.out +++ b/ex20b.out @@ -202,7 +202,7 @@ Calcite added: 0 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.366e-18 Total CO2 (mol/kg) = 3.444e-03 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.366e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 7 @@ -212,7 +212,7 @@ Calcite added: 0 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 3.919e-05 3.891e-05 -4.407 -4.410 -0.003 0.00 OH- 2.592e-10 2.573e-10 -9.586 -9.590 -0.003 (0) @@ -354,14 +354,14 @@ Calcite 0.00e+00 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-13 0 +Alpha 18O HCO3-/H2O(l) 1 1.5543e-12 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 3.6702e-09 0 +Alpha 18O CO3-2/H2O(l) 1 3.6713e-09 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-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 -----------------------------Solution composition------------------------------ @@ -376,14 +376,14 @@ Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 ----------------------------Description of solution---------------------------- pH = 5.863 Charge balance - pe = 0.291 Adjusted to redox equilibrium + pe = 0.247 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 1.495e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 1.003e-03 Total CO2 (mol/kg) = 3.912e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.320e-14 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.367e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 18 Total H = 1.110126e+02 @@ -392,49 +392,49 @@ Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.426e-06 1.369e-06 -5.846 -5.863 -0.018 0.00 OH- 7.606e-09 7.282e-09 -8.119 -8.138 -0.019 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.255e-28 - CH4 4.255e-28 4.256e-28 -27.371 -27.371 0.000 (0) +C(-4) 9.506e-28 + CH4 9.506e-28 9.510e-28 -27.022 -27.022 0.000 (0) C(4) 3.912e-03 CO2 2.907e-03 2.908e-03 -2.537 -2.536 0.000 (0) HCO3- 9.821e-04 9.406e-04 -3.008 -3.027 -0.019 (0) CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0) CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0) - HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) - HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) CO3-2 3.822e-08 3.216e-08 -7.418 -7.493 -0.075 (0) CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0) C[18O]2 1.257e-08 1.257e-08 -7.901 -7.901 0.000 (0) CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) - CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) + CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) Ca 5.014e-04 Ca+2 4.961e-04 4.184e-04 -3.304 -3.378 -0.074 (0) CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0) CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0) CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0) CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) - CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) -H(0) 6.986e-16 - H2 3.493e-16 3.494e-16 -15.457 -15.457 0.000 (0) + CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) +H(0) 8.541e-16 + H2 4.271e-16 4.272e-16 -15.370 -15.369 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.469 -61.468 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -63.868 -63.867 0.000 (0) -[13C](-4) 4.644e-30 - [13C]H4 4.644e-30 4.646e-30 -29.333 -29.333 0.000 (0) + O2 0.000e+00 0.000e+00 -61.643 -61.643 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -64.042 -64.042 0.000 (0) +[13C](-4) 1.038e-29 + [13C]H4 1.038e-29 1.038e-29 -28.984 -28.984 0.000 (0) [13C](4) 4.280e-05 [13C]O2 3.173e-05 3.174e-05 -4.499 -4.498 0.000 (0) H[13C]O3- 1.081e-05 1.036e-05 -4.966 -4.985 -0.019 (0) [13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0) CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0) - H[13C]O[18O]O- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) H[13C]O2[18O]- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) + H[13C]O[18O]O- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) H[13C][18O]O2- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) [13C]O3-2 4.202e-10 3.535e-10 -9.377 -9.452 -0.075 (0) Ca[13C]O3 2.484e-10 2.485e-10 -9.605 -9.605 0.000 (0) @@ -442,52 +442,52 @@ O(0) 0.000e+00 CaH[13C]O2[18O]+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) CaH[13C]O[18O]O+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) CaH[13C][18O]O2+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) + H[13C]O[18O]2- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) H[13C][18O]2O- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) H[13C][18O]O[18O]- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) - H[13C]O[18O]2- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) -[14C](-4) 4.397e-40 - [14C]H4 4.397e-40 4.398e-40 -39.357 -39.357 0.000 (0) +[14C](-4) 9.824e-40 + [14C]H4 9.824e-40 9.828e-40 -39.008 -39.008 0.000 (0) [14C](4) 4.061e-15 [14C]O2 3.004e-15 3.005e-15 -14.522 -14.522 0.000 (0) H[14C]O3- 1.033e-15 9.890e-16 -14.986 -15.005 -0.019 (0) [14C]O[18O] 1.249e-17 1.250e-17 -16.903 -16.903 0.000 (0) CaH[14C]O3+ 5.511e-18 5.281e-18 -17.259 -17.277 -0.018 (0) - H[14C][18O]O2- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) - H[14C]O[18O]O- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) H[14C]O2[18O]- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) + H[14C]O[18O]O- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) + H[14C][18O]O2- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) [14C]O3-2 4.008e-20 3.372e-20 -19.397 -19.472 -0.075 (0) Ca[14C]O3 2.369e-20 2.370e-20 -19.625 -19.625 0.000 (0) [14C][18O]2 1.299e-20 1.299e-20 -19.887 -19.886 0.000 (0) CaH[14C]O2[18O]+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) - CaH[14C][18O]O2+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) CaH[14C]O[18O]O+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) + CaH[14C][18O]O2+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) H[14C]O[18O]2- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) - H[14C][18O]O[18O]- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) H[14C][18O]2O- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) + H[14C][18O]O[18O]- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0) - HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) [13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -63.868 -63.867 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -66.869 -66.868 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -64.042 -64.042 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -67.043 -67.043 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) -26.47 -29.33 -2.86 [13C]H4 + [13C]H4(g) -26.12 -28.98 -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) -36.50 -39.36 -2.86 [14C]H4 + [14C]H4(g) -36.15 -39.01 -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) -64.58 -66.87 -2.29 [18O]2 + [18O]2(g) -64.75 -67.04 -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] @@ -501,14 +501,14 @@ O(0) 0.000e+00 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) -24.51 -27.37 -2.86 CH4 + CH4(g) -24.16 -27.02 -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) -12.31 -15.46 -3.15 H2 + H2(g) -12.22 -15.37 -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) -58.58 -61.47 -2.89 O2 - O[18O](g) -61.28 -64.17 -2.89 O[18O] + O2(g) -58.75 -61.64 -2.89 O2 + O[18O](g) -61.45 -64.34 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -593,7 +593,6 @@ Calcite 0.00e+00 R(18O) H2O(l) 1.99517e-03 -5.0019 permil R(18O) OH- 1.92120e-03 -41.889 permil R(18O) H3O+ 2.04131e-03 18.006 permil - R(18O) O2(aq) 1.99517e-03 -5.0019 permil R(13C) CO2(aq) 1.09260e-02 -22.736 permil R(14C) CO2(aq) 9.14074e-13 77.735 pmc R(18O) CO2(aq) 2.07914e-03 36.872 permil @@ -603,6 +602,8 @@ Calcite 0.00e+00 R(18O) CO3-2 1.99517e-03 -5.0019 permil R(13C) CO3-2 1.10052e-02 -15.648 permil R(14C) CO3-2 9.27381e-13 78.866 pmc + R(13C) CH4(aq) 1.09260e-02 -22.736 permil + R(14C) CH4(aq) 0.00000e+00 0 pmc --------------------------------Isotope Alphas--------------------------------- @@ -612,14 +613,15 @@ Calcite 0.00e+00 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 -2.2563e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 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 -1.2307e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.9496e-09 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) 0 -1000 0 -----------------------------Solution composition------------------------------ @@ -634,122 +636,122 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.235 Charge balance - pe = 11.669 Adjusted to redox equilibrium + pe = 0.081 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 2.006e-03 Total CO2 (mol/kg) = 4.408e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.429e-14 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.501e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 16 + Iterations = 5 Total H = 1.110126e+02 Total O = 5.540564e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 6.146e-07 5.816e-07 -6.211 -6.235 -0.024 0.00 OH- 1.821e-08 1.714e-08 -7.740 -7.766 -0.026 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.450 -121.450 0.000 (0) +C(-4) 1.780e-29 + CH4 1.780e-29 1.781e-29 -28.750 -28.749 0.000 (0) C(4) 4.408e-03 CO2 2.414e-03 2.416e-03 -2.617 -2.617 0.000 (0) HCO3- 1.953e-03 1.840e-03 -2.709 -2.735 -0.026 (0) CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0) CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0) - HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0) CO3-2 1.880e-07 1.481e-07 -6.726 -6.830 -0.104 (0) CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) - CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) C[18O]2 1.044e-08 1.044e-08 -7.981 -7.981 0.000 (0) HCO[18O]2- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) - HC[18O]O[18O]- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) HC[18O]2O- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) + HC[18O]O[18O]- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) Ca 1.003e-03 Ca+2 9.830e-04 7.781e-04 -3.007 -3.109 -0.102 (0) CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0) CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0) CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0) CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) - CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0) CaCO2[18O] 1.158e-09 1.158e-09 -8.936 -8.936 0.000 (0) -H(0) 2.210e-39 - H2 1.105e-39 1.106e-39 -38.957 -38.956 0.000 (0) -O(0) 6.812e-15 - O2 3.393e-15 3.395e-15 -14.469 -14.469 0.000 (0) - O[18O] 1.354e-17 1.355e-17 -16.868 -16.868 0.000 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.412 -123.412 0.000 (0) +H(0) 3.309e-16 + H2 1.654e-16 1.656e-16 -15.781 -15.781 0.000 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -60.820 -60.820 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -63.219 -63.219 0.000 (0) +[13C](-4) 1.945e-31 + [13C]H4 1.945e-31 1.946e-31 -30.711 -30.711 0.000 (0) [13C](4) 4.835e-05 [13C]O2 2.638e-05 2.639e-05 -4.579 -4.578 0.000 (0) H[13C]O3- 2.152e-05 2.027e-05 -4.667 -4.693 -0.026 (0) CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0) [13C]O[18O] 1.097e-07 1.098e-07 -6.960 -6.960 0.000 (0) H[13C]O2[18O]- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) - H[13C][18O]O2- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) H[13C]O[18O]O- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) + H[13C][18O]O2- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0) [13C]O3-2 2.069e-09 1.629e-09 -8.684 -8.788 -0.104 (0) CaH[13C]O2[18O]+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) CaH[13C]O[18O]O+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) CaH[13C][18O]O2+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) [13C][18O]2 1.140e-10 1.141e-10 -9.943 -9.943 0.000 (0) + H[13C]O[18O]2- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) H[13C][18O]2O- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) H[13C][18O]O[18O]- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) - H[13C]O[18O]2- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -133.489 -133.489 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -40.789 -40.788 0.000 (0) [14C](4) 4.061e-15 [14C]O2 2.207e-15 2.208e-15 -14.656 -14.656 0.000 (0) H[14C]O3- 1.816e-15 1.711e-15 -14.741 -14.767 -0.026 (0) CaH[14C]O3+ 1.801e-17 1.699e-17 -16.745 -16.770 -0.025 (0) [14C]O[18O] 9.176e-18 9.182e-18 -17.037 -17.037 0.000 (0) - H[14C]O[18O]O- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) H[14C]O2[18O]- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) + H[14C]O[18O]O- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) H[14C][18O]O2- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) Ca[14C]O3 1.794e-19 1.795e-19 -18.746 -18.746 0.000 (0) [14C]O3-2 1.743e-19 1.373e-19 -18.759 -18.862 -0.104 (0) - CaH[14C]O[18O]O+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) CaH[14C]O2[18O]+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) + CaH[14C]O[18O]O+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) CaH[14C][18O]O2+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) [14C][18O]2 9.539e-21 9.545e-21 -20.021 -20.020 0.000 (0) - H[14C][18O]O[18O]- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) - H[14C][18O]2O- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) H[14C]O[18O]2- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) + H[14C][18O]2O- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) + H[14C][18O]O[18O]- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0) HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) - HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) -[18O](0) 1.356e-17 - O[18O] 1.354e-17 1.355e-17 -16.868 -16.868 0.000 (0) - [18O]2 1.351e-20 1.351e-20 -19.869 -19.869 0.000 (0) + HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -63.219 -63.219 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -66.220 -66.220 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) -120.55 -123.41 -2.86 [13C]H4 + [13C]H4(g) -27.85 -30.71 -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) -130.63 -133.49 -2.86 [14C]H4 + [14C]H4(g) -37.93 -40.79 -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) -17.58 -19.87 -2.29 [18O]2 + [18O]2(g) -63.93 -66.22 -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] @@ -763,14 +765,14 @@ O(0) 6.812e-15 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) -118.59 -121.45 -2.86 CH4 + CH4(g) -25.89 -28.75 -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) -35.81 -38.96 -3.15 H2 + H2(g) -12.63 -15.78 -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) -11.58 -14.47 -2.89 O2 - O[18O](g) -14.28 -17.17 -2.89 O[18O] + O2(g) -57.93 -60.82 -2.89 O2 + O[18O](g) -60.63 -63.52 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -874,12 +876,12 @@ Calcite 0.00e+00 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 -2.2328e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 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 -2.4686e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.9934e-09 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 @@ -896,44 +898,44 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.503 Charge balance - pe = 11.530 Adjusted to redox equilibrium + pe = 11.499 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 4.428e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 3.009e-03 Total CO2 (mol/kg) = 4.904e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.478e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.766e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Iterations = 17 Total H = 1.110126e+02 Total O = 5.540714e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 3.351e-07 3.139e-07 -6.475 -6.503 -0.028 0.00 OH- 3.415e-08 3.176e-08 -7.467 -7.498 -0.032 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.581 -122.581 0.000 (0) + CH4 0.000e+00 0.000e+00 -122.333 -122.333 0.000 (0) C(4) 4.904e-03 HCO3- 2.915e-03 2.713e-03 -2.535 -2.567 -0.031 (0) CO2 1.921e-03 1.923e-03 -2.716 -2.716 0.000 (0) CaHCO3+ 4.102e-05 3.825e-05 -4.387 -4.417 -0.030 (0) CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0) HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) - HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0) CO3-2 5.390e-07 4.046e-07 -6.268 -6.393 -0.125 (0) CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) - HC[18O]2O- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) HCO[18O]2- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) + HC[18O]2O- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) HC[18O]O[18O]- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) C[18O]2 8.305e-09 8.314e-09 -8.081 -8.080 0.000 (0) Ca 1.504e-03 @@ -942,76 +944,76 @@ Ca 1.504e-03 CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0) CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0) CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) - CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) + CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0) CaCO2[18O] 4.490e-09 4.494e-09 -8.348 -8.347 0.000 (0) -H(0) 1.220e-39 - H2 6.100e-40 6.106e-40 -39.215 -39.214 0.000 (0) -O(0) 2.234e-14 - O2 1.112e-14 1.114e-14 -13.954 -13.953 0.000 (0) - O[18O] 4.439e-17 4.443e-17 -16.353 -16.352 0.000 (0) +H(0) 1.407e-39 + H2 7.037e-40 7.044e-40 -39.153 -39.152 0.000 (0) +O(0) 1.679e-14 + O2 8.360e-15 8.369e-15 -14.078 -14.077 0.000 (0) + O[18O] 3.336e-17 3.339e-17 -16.477 -16.476 0.000 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.542 -124.542 0.000 (0) + [13C]H4 0.000e+00 0.000e+00 -124.294 -124.294 0.000 (0) [13C](4) 5.391e-05 H[13C]O3- 3.215e-05 2.993e-05 -4.493 -4.524 -0.031 (0) [13C]O2 2.101e-05 2.103e-05 -4.678 -4.677 0.000 (0) CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0) [13C]O[18O] 8.736e-08 8.745e-08 -7.059 -7.058 0.000 (0) H[13C]O2[18O]- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) - H[13C][18O]O2- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) H[13C]O[18O]O- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) + H[13C][18O]O2- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0) [13C]O3-2 5.937e-09 4.456e-09 -8.226 -8.351 -0.125 (0) + CaH[13C]O2[18O]+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) CaH[13C]O[18O]O+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) CaH[13C][18O]O2+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) - CaH[13C]O2[18O]+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) H[13C]O[18O]2- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) H[13C][18O]2O- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) H[13C][18O]O[18O]- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) [13C][18O]2 9.082e-11 9.091e-11 -10.042 -10.041 0.000 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.668 -134.667 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -134.420 -134.419 0.000 (0) [14C](4) 4.061e-15 H[14C]O3- 2.430e-15 2.262e-15 -14.614 -14.645 -0.031 (0) [14C]O2 1.574e-15 1.576e-15 -14.803 -14.802 0.000 (0) CaH[14C]O3+ 3.420e-17 3.189e-17 -16.466 -16.496 -0.030 (0) [14C]O[18O] 6.547e-18 6.553e-18 -17.184 -17.184 0.000 (0) - H[14C]O[18O]O- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) H[14C]O2[18O]- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) + H[14C]O[18O]O- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) H[14C][18O]O2- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) Ca[14C]O3 6.236e-19 6.242e-19 -18.205 -18.205 0.000 (0) [14C]O3-2 4.481e-19 3.364e-19 -18.349 -18.473 -0.125 (0) CaH[14C]O2[18O]+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) - CaH[14C][18O]O2+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) CaH[14C]O[18O]O+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) + CaH[14C][18O]O2+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) H[14C]O[18O]2- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) - H[14C][18O]O[18O]- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) H[14C][18O]2O- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) + H[14C][18O]O[18O]- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) [14C][18O]2 6.806e-21 6.813e-21 -20.167 -20.167 0.000 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0) - HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) - HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) -[18O](0) 4.448e-17 - O[18O] 4.439e-17 4.443e-17 -16.353 -16.352 0.000 (0) - [18O]2 4.428e-20 4.433e-20 -19.354 -19.353 0.000 (0) + HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) +[18O](0) 3.343e-17 + O[18O] 3.336e-17 3.339e-17 -16.477 -16.476 0.000 (0) + [18O]2 3.328e-20 3.331e-20 -19.478 -19.477 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) -121.68 -124.54 -2.86 [13C]H4 + [13C]H4(g) -121.43 -124.29 -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) -131.81 -134.67 -2.86 [14C]H4 + [14C]H4(g) -131.56 -134.42 -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) -17.06 -19.35 -2.29 [18O]2 + [18O]2(g) -17.19 -19.48 -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] @@ -1025,14 +1027,14 @@ O(0) 2.234e-14 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) -119.72 -122.58 -2.86 CH4 + CH4(g) -119.47 -122.33 -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) -36.06 -39.21 -3.15 H2 + H2(g) -36.00 -39.15 -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) -11.06 -13.95 -2.89 O2 - O[18O](g) -13.76 -16.65 -2.89 O[18O] + O2(g) -11.18 -14.08 -2.89 O2 + O[18O](g) -13.89 -16.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1136,12 +1138,12 @@ Calcite 0.00e+00 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2771e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 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 -1.9482e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -2.0204e-09 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 @@ -1158,14 +1160,14 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance - pe = 11.307 Adjusted to redox equilibrium + pe = 11.241 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 5.871e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.012e-03 Total CO2 (mol/kg) = 5.400e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+02 @@ -1174,28 +1176,28 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.914e-07 1.778e-07 -6.718 -6.750 -0.032 0.00 OH- 6.090e-08 5.607e-08 -7.215 -7.251 -0.036 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.902 -122.902 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.370 -122.369 0.001 (0) C(4) 5.400e-03 HCO3- 3.868e-03 3.565e-03 -2.413 -2.448 -0.035 (0) CO2 1.430e-03 1.432e-03 -2.845 -2.844 0.001 (0) CaHCO3+ 6.931e-05 6.403e-05 -4.159 -4.194 -0.034 (0) HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) - HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0) CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0) CO3-2 1.300e-06 9.385e-07 -5.886 -6.028 -0.142 (0) CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) - CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) - HC[18O]2O- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) + CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) HCO[18O]2- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) + HC[18O]2O- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) HC[18O]O[18O]- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0) CO2[18O]-2 7.783e-09 5.618e-09 -8.109 -8.250 -0.142 (0) @@ -1206,30 +1208,30 @@ Ca 2.006e-03 CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0) CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0) CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) - CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0) CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0) -H(0) 1.092e-39 - H2 5.458e-40 5.466e-40 -39.263 -39.262 0.001 (0) -O(0) 2.787e-14 - O2 1.388e-14 1.390e-14 -13.858 -13.857 0.001 (0) - O[18O] 5.539e-17 5.546e-17 -16.257 -16.256 0.001 (0) +H(0) 1.483e-39 + H2 7.415e-40 7.425e-40 -39.130 -39.129 0.001 (0) +O(0) 1.510e-14 + O2 7.521e-15 7.531e-15 -14.124 -14.123 0.001 (0) + O[18O] 3.001e-17 3.005e-17 -16.523 -16.522 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.863 -124.862 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.331 -124.330 0.001 (0) [13C](4) 5.947e-05 H[13C]O3- 4.269e-05 3.935e-05 -4.370 -4.405 -0.035 (0) [13C]O2 1.564e-05 1.566e-05 -4.806 -4.805 0.001 (0) CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0) H[13C]O2[18O]- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) - H[13C][18O]O2- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) H[13C]O[18O]O- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) + H[13C][18O]O2- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) [13C]O[18O] 6.505e-08 6.514e-08 -7.187 -7.186 0.001 (0) Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0) [13C]O3-2 1.433e-08 1.034e-08 -7.844 -7.985 -0.142 (0) - CaH[13C][18O]O2+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) CaH[13C]O2[18O]+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) CaH[13C]O[18O]O+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) + CaH[13C][18O]O2+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) H[13C]O[18O]2- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) H[13C][18O]2O- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) H[13C][18O]O[18O]- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) @@ -1237,52 +1239,52 @@ O(0) 2.787e-14 [13C]O2[18O]-2 8.578e-11 6.191e-11 -10.067 -10.208 -0.142 (0) [13C][18O]2 6.763e-11 6.772e-11 -10.170 -10.169 0.001 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.031 -135.031 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.499 -134.499 0.001 (0) [14C](4) 4.061e-15 H[14C]O3- 2.922e-15 2.694e-15 -14.534 -14.570 -0.035 (0) [14C]O2 1.062e-15 1.063e-15 -14.974 -14.973 0.001 (0) CaH[14C]O3+ 5.236e-17 4.837e-17 -16.281 -16.315 -0.034 (0) - H[14C][18O]O2- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) - H[14C]O[18O]O- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) H[14C]O2[18O]- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) + H[14C]O[18O]O- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) + H[14C][18O]O2- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) [14C]O[18O] 4.414e-18 4.420e-18 -17.355 -17.355 0.001 (0) Ca[14C]O3 1.669e-18 1.671e-18 -17.777 -17.777 0.001 (0) [14C]O3-2 9.796e-19 7.070e-19 -18.009 -18.151 -0.142 (0) CaH[14C]O2[18O]+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) - CaH[14C][18O]O2+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) CaH[14C]O[18O]O+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) - H[14C][18O]O[18O]- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) - H[14C][18O]2O- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + CaH[14C][18O]O2+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) H[14C]O[18O]2- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + H[14C][18O]2O- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + H[14C][18O]O[18O]- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) Ca[14C]O2[18O] 9.991e-21 1.000e-20 -20.000 -20.000 0.001 (0) [14C]O2[18O]-2 5.863e-21 4.232e-21 -20.232 -20.373 -0.142 (0) [14C][18O]2 4.589e-21 4.595e-21 -20.338 -20.338 0.001 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) - HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0) CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) -[18O](0) 5.550e-17 - O[18O] 5.539e-17 5.546e-17 -16.257 -16.256 0.001 (0) - [18O]2 5.525e-20 5.533e-20 -19.258 -19.257 0.001 (0) +[18O](0) 3.007e-17 + O[18O] 3.001e-17 3.005e-17 -16.523 -16.522 0.001 (0) + [18O]2 2.994e-20 2.998e-20 -19.524 -19.523 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) -122.00 -124.86 -2.86 [13C]H4 + [13C]H4(g) -121.47 -124.33 -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) -132.17 -135.03 -2.86 [14C]H4 + [14C]H4(g) -131.64 -134.50 -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) -16.97 -19.26 -2.29 [18O]2 + [18O]2(g) -17.23 -19.52 -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] @@ -1296,14 +1298,14 @@ O(0) 2.787e-14 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) -120.04 -122.90 -2.86 CH4 + CH4(g) -119.51 -122.37 -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) -36.11 -39.26 -3.15 H2 + 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) -10.96 -13.86 -2.89 O2 - O[18O](g) -13.66 -16.56 -2.89 O[18O] + O2(g) -11.23 -14.12 -2.89 O2 + O[18O](g) -13.93 -16.82 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1364,43 +1366,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract -Calcite 1.05e-25 - Calcite 1.00e-27 0.00e+00 9.49e-03 - CaCO2[18O](s) 1.00e-27 0.00e+00 9.49e-03 - CaCO[18O]2(s) 1.00e-27 0.00e+00 9.49e-03 - CaC[18O]3(s) 1.00e-27 0.00e+00 9.49e-03 - Ca[13C]O3(s) 1.00e-27 0.00e+00 9.49e-03 - Ca[13C]O2[18O](s) 1.00e-27 0.00e+00 9.49e-03 - Ca[13C]O[18O]2(s) 1.00e-27 0.00e+00 9.49e-03 - Ca[13C][18O]3(s) 1.00e-27 0.00e+00 9.49e-03 - Ca[14C]O3(s) 1.00e-27 0.00e+00 9.49e-03 - Ca[14C]O2[18O](s) 1.00e-27 0.00e+00 9.49e-03 - Ca[14C]O[18O]2(s) 1.00e-27 0.00e+00 9.49e-03 - Ca[14C][18O]3(s) 9.44e-26 9.34e-26 8.96e-01 +Calcite 5.60e-05 + Calcite 5.50e-05 5.50e-05 9.83e-01 + CaCO2[18O](s) 3.39e-07 3.39e-07 6.05e-03 + CaCO[18O]2(s) 6.96e-10 6.96e-10 1.24e-05 + CaC[18O]3(s) 4.76e-13 4.76e-13 8.50e-09 + Ca[13C]O3(s) 6.09e-07 6.09e-07 1.09e-02 + Ca[13C]O2[18O](s) 3.75e-09 3.75e-09 6.70e-05 + Ca[13C]O[18O]2(s) 7.70e-12 7.70e-12 1.37e-07 + Ca[13C][18O]3(s) 5.27e-15 5.27e-15 9.41e-11 + Ca[14C]O3(s) 3.82e-17 3.82e-17 6.82e-13 + Ca[14C]O2[18O](s) 2.35e-19 2.35e-19 4.20e-15 + Ca[14C]O[18O]2(s) 4.82e-22 4.82e-22 8.62e-18 + Ca[14C][18O]3(s) 3.30e-25 3.29e-25 5.90e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99518e-03 -4.9954 permil - R(13C) 1.10280e-02 -13.615 permil - R(14C) 6.88807e-13 58.578 pmc - R(18O) H2O(l) 1.99518e-03 -4.9969 permil + R(18O) 1.99518e-03 -4.9955 permil + R(13C) 1.10276e-02 -13.647 permil + R(14C) 6.88762e-13 58.574 pmc + R(18O) H2O(l) 1.99518e-03 -4.997 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil - R(18O) O2(aq) 1.99518e-03 -4.9969 permil - R(13C) CO2(aq) 1.09480e-02 -20.766 permil - R(14C) CO2(aq) 6.78849e-13 57.731 pmc + R(18O) O2(aq) 1.99518e-03 -4.997 permil + R(13C) CO2(aq) 1.09487e-02 -20.706 permil + R(14C) CO2(aq) 6.78931e-13 57.738 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil - R(18O) HCO3- 1.99518e-03 -4.9969 permil - R(13C) HCO3- 1.10433e-02 -12.247 permil - R(14C) HCO3- 6.90712e-13 58.74 pmc - R(18O) CO3-2 1.99518e-03 -4.9969 permil - R(13C) CO3-2 1.10274e-02 -13.664 permil - R(14C) CO3-2 6.88731e-13 58.571 pmc - R(18O) Calcite 1.65715e+01 8.2632e+06 permil - R(13C) Calcite 1.00000e+00 88444 permil - R(14C) Calcite 2.43572e+01 2.0714e+15 pmc + R(18O) HCO3- 1.99518e-03 -4.997 permil + R(13C) HCO3- 1.10440e-02 -12.187 permil + R(14C) HCO3- 6.90796e-13 58.747 pmc + R(18O) CO3-2 1.99518e-03 -4.997 permil + R(13C) CO3-2 1.10281e-02 -13.604 permil + R(14C) CO3-2 6.88815e-13 58.578 pmc + R(18O) Calcite 2.05262e-03 23.649 permil + R(13C) Calcite 1.10658e-02 -10.23 permil + R(14C) Calcite 6.93535e-13 58.98 pmc --------------------------------Isotope Alphas--------------------------------- @@ -1410,174 +1412,174 @@ Calcite 1.05e-25 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2738e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7115e-09 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) 8305.8 9024.7 28.383 -Alpha 13C Calcite/CO2(aq) 91.341 4514.6 10.641 -Alpha 14C Calcite/CO2(aq) 3.588e+13 31211 21.282 +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 5.896e-03 5.879e-03 - Ca 2.507e-03 2.500e-03 - [13C] 6.502e-05 6.483e-05 - [14C] 4.061e-15 4.049e-15 + C 5.841e-03 5.824e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.441e-05 6.422e-05 + [14C] 4.023e-15 4.011e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- - pH = 7.022 Charge balance - pe = 10.939 Adjusted to redox equilibrium + pH = 6.989 Charge balance + pe = 10.984 Adjusted to redox equilibrium Activity of water = 0.998 - Ionic strength (mol/kgw) = 7.296e-03 + Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 - Total alkalinity (eq/kg) = 5.015e-03 - Total CO2 (mol/kg) = 5.896e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.841e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 88 + Iterations = 73 Total H = 1.110126e+02 - Total O = 5.541013e+01 + Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.149e-07 1.049e-07 -6.940 -6.979 -0.040 (0) - H3O+ 1.030e-07 9.503e-08 -6.987 -7.022 -0.035 0.00 + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.317 -122.317 0.001 (0) -C(4) 5.896e-03 - HCO3- 4.808e-03 4.395e-03 -2.318 -2.357 -0.039 (0) - CO2 9.416e-04 9.432e-04 -3.026 -3.025 0.001 (0) - CaHCO3+ 1.034e-04 9.479e-05 -3.985 -4.023 -0.038 (0) - HC[18O]O2- 9.594e-06 8.769e-06 -5.018 -5.057 -0.039 (0) - HCO[18O]O- 9.594e-06 8.769e-06 -5.018 -5.057 -0.039 (0) - HCO2[18O]- 9.594e-06 8.769e-06 -5.018 -5.057 -0.039 (0) - CaCO3 6.136e-06 6.146e-06 -5.212 -5.211 0.001 (0) - CO[18O] 3.915e-06 3.922e-06 -5.407 -5.406 0.001 (0) - CO3-2 3.101e-06 2.165e-06 -5.508 -5.665 -0.156 (0) - CaHCO2[18O]+ 2.063e-07 1.891e-07 -6.685 -6.723 -0.038 (0) - CaHC[18O]O2+ 2.063e-07 1.891e-07 -6.685 -6.723 -0.038 (0) - CaHCO[18O]O+ 2.063e-07 1.891e-07 -6.685 -6.723 -0.038 (0) - CaCO2[18O] 3.673e-08 3.679e-08 -7.435 -7.434 0.001 (0) - HC[18O]O[18O]- 1.914e-08 1.750e-08 -7.718 -7.757 -0.039 (0) - HCO[18O]2- 1.914e-08 1.750e-08 -7.718 -7.757 -0.039 (0) - HC[18O]2O- 1.914e-08 1.750e-08 -7.718 -7.757 -0.039 (0) - CO2[18O]-2 1.856e-08 1.296e-08 -7.731 -7.887 -0.156 (0) -Ca 2.507e-03 - Ca+2 2.396e-03 1.690e-03 -2.621 -2.772 -0.152 (0) - CaHCO3+ 1.034e-04 9.479e-05 -3.985 -4.023 -0.038 (0) - CaCO3 6.136e-06 6.146e-06 -5.212 -5.211 0.001 (0) - CaH[13C]O3+ 1.142e-06 1.047e-06 -5.942 -5.980 -0.038 (0) - CaHCO2[18O]+ 2.063e-07 1.891e-07 -6.685 -6.723 -0.038 (0) - CaHC[18O]O2+ 2.063e-07 1.891e-07 -6.685 -6.723 -0.038 (0) - CaHCO[18O]O+ 2.063e-07 1.891e-07 -6.685 -6.723 -0.038 (0) - Ca[13C]O3 6.766e-08 6.778e-08 -7.170 -7.169 0.001 (0) - CaCO2[18O] 3.673e-08 3.679e-08 -7.435 -7.434 0.001 (0) -H(0) 1.696e-39 - H2 8.482e-40 8.496e-40 -39.072 -39.071 0.001 (0) -O(0) 1.153e-14 - O2 5.742e-15 5.752e-15 -14.241 -14.240 0.001 (0) - O[18O] 2.291e-17 2.295e-17 -16.640 -16.639 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.385 -122.384 0.001 (0) +C(4) 5.841e-03 + HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.976e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.802e-06 1.963e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.609e-39 + H2 8.044e-40 8.057e-40 -39.095 -39.094 0.001 (0) +O(0) 1.282e-14 + O2 6.385e-15 6.396e-15 -14.195 -14.194 0.001 (0) + O[18O] 2.548e-17 2.552e-17 -16.594 -16.593 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.278 -124.277 0.001 (0) -[13C](4) 6.502e-05 - H[13C]O3- 5.310e-05 4.854e-05 -4.275 -4.314 -0.039 (0) - [13C]O2 1.031e-05 1.033e-05 -4.987 -4.986 0.001 (0) - CaH[13C]O3+ 1.142e-06 1.047e-06 -5.942 -5.980 -0.038 (0) - H[13C][18O]O2- 1.059e-07 9.684e-08 -6.975 -7.014 -0.039 (0) - H[13C]O[18O]O- 1.059e-07 9.684e-08 -6.975 -7.014 -0.039 (0) - H[13C]O2[18O]- 1.059e-07 9.684e-08 -6.975 -7.014 -0.039 (0) - Ca[13C]O3 6.766e-08 6.778e-08 -7.170 -7.169 0.001 (0) - [13C]O[18O] 4.287e-08 4.294e-08 -7.368 -7.367 0.001 (0) - [13C]O3-2 3.420e-08 2.388e-08 -7.466 -7.622 -0.156 (0) - CaH[13C][18O]O2+ 2.279e-09 2.088e-09 -8.642 -8.680 -0.038 (0) - CaH[13C]O2[18O]+ 2.279e-09 2.088e-09 -8.642 -8.680 -0.038 (0) - CaH[13C]O[18O]O+ 2.279e-09 2.088e-09 -8.642 -8.680 -0.038 (0) - Ca[13C]O2[18O] 4.050e-10 4.057e-10 -9.393 -9.392 0.001 (0) - H[13C][18O]O[18O]- 2.114e-10 1.932e-10 -9.675 -9.714 -0.039 (0) - H[13C][18O]2O- 2.114e-10 1.932e-10 -9.675 -9.714 -0.039 (0) - H[13C]O[18O]2- 2.114e-10 1.932e-10 -9.675 -9.714 -0.039 (0) - [13C]O2[18O]-2 2.047e-10 1.429e-10 -9.689 -9.845 -0.156 (0) + [13C]H4 0.000e+00 0.000e+00 -124.346 -124.345 0.001 (0) +[13C](4) 6.441e-05 + H[13C]O3- 5.195e-05 4.753e-05 -4.284 -4.323 -0.039 (0) + [13C]O2 1.090e-05 1.092e-05 -4.962 -4.962 0.001 (0) + CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0) + H[13C]O2[18O]- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + H[13C]O[18O]O- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + H[13C][18O]O2- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) + [13C]O[18O] 4.534e-08 4.542e-08 -7.343 -7.343 0.001 (0) + [13C]O3-2 3.090e-08 2.164e-08 -7.510 -7.665 -0.155 (0) + CaH[13C]O2[18O]+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) + CaH[13C]O[18O]O+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) + CaH[13C][18O]O2+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) + Ca[13C]O2[18O] 3.605e-10 3.611e-10 -9.443 -9.442 0.001 (0) + H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]O[18O]- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + [13C]O2[18O]-2 1.849e-10 1.295e-10 -9.733 -9.888 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.485 -134.485 0.001 (0) -[14C](4) 4.061e-15 - H[14C]O3- 3.321e-15 3.036e-15 -14.479 -14.518 -0.039 (0) - [14C]O2 6.392e-16 6.403e-16 -15.194 -15.194 0.001 (0) - CaH[14C]O3+ 7.143e-17 6.547e-17 -16.146 -16.184 -0.038 (0) - H[14C][18O]O2- 6.626e-18 6.057e-18 -17.179 -17.218 -0.039 (0) - H[14C]O[18O]O- 6.626e-18 6.057e-18 -17.179 -17.218 -0.039 (0) - H[14C]O2[18O]- 6.626e-18 6.057e-18 -17.179 -17.218 -0.039 (0) - Ca[14C]O3 4.226e-18 4.233e-18 -17.374 -17.373 0.001 (0) - [14C]O[18O] 2.658e-18 2.662e-18 -17.575 -17.575 0.001 (0) - [14C]O3-2 2.136e-18 1.491e-18 -17.670 -17.826 -0.156 (0) - CaH[14C]O2[18O]+ 1.425e-19 1.306e-19 -18.846 -18.884 -0.038 (0) - CaH[14C][18O]O2+ 1.425e-19 1.306e-19 -18.846 -18.884 -0.038 (0) - CaH[14C]O[18O]O+ 1.425e-19 1.306e-19 -18.846 -18.884 -0.038 (0) - Ca[14C]O2[18O] 2.530e-20 2.534e-20 -19.597 -19.596 0.001 (0) - H[14C]O[18O]2- 1.322e-20 1.208e-20 -19.879 -19.918 -0.039 (0) - H[14C][18O]2O- 1.322e-20 1.208e-20 -19.879 -19.918 -0.039 (0) - H[14C][18O]O[18O]- 1.322e-20 1.208e-20 -19.879 -19.918 -0.039 (0) - [14C]O2[18O]-2 1.279e-20 8.925e-21 -19.893 -20.049 -0.156 (0) + [14C]H4 0.000e+00 0.000e+00 -134.553 -134.552 0.001 (0) +[14C](4) 4.023e-15 + H[14C]O3- 3.250e-15 2.973e-15 -14.488 -14.527 -0.039 (0) + [14C]O2 6.762e-16 6.773e-16 -15.170 -15.169 0.001 (0) + CaH[14C]O3+ 6.862e-17 6.295e-17 -16.164 -16.201 -0.037 (0) + H[14C]O2[18O]- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + H[14C]O[18O]O- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + H[14C][18O]O2- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + Ca[14C]O3 3.762e-18 3.768e-18 -17.425 -17.424 0.001 (0) + [14C]O[18O] 2.812e-18 2.816e-18 -17.551 -17.550 0.001 (0) + [14C]O3-2 1.930e-18 1.352e-18 -17.715 -17.869 -0.155 (0) + CaH[14C]O2[18O]+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) + CaH[14C]O[18O]O+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) + CaH[14C][18O]O2+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) + Ca[14C]O2[18O] 2.252e-20 2.255e-20 -19.648 -19.647 0.001 (0) + H[14C]O[18O]2- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) + H[14C][18O]2O- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) + H[14C][18O]O[18O]- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) + [14C]O2[18O]-2 1.155e-20 8.092e-21 -19.937 -20.092 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.594e-06 8.769e-06 -5.018 -5.057 -0.039 (0) - HC[18O]O2- 9.594e-06 8.769e-06 -5.018 -5.057 -0.039 (0) - HCO[18O]O- 9.594e-06 8.769e-06 -5.018 -5.057 -0.039 (0) - CO[18O] 3.915e-06 3.922e-06 -5.407 -5.406 0.001 (0) - CaHCO2[18O]+ 2.063e-07 1.891e-07 -6.685 -6.723 -0.038 (0) - CaHC[18O]O2+ 2.063e-07 1.891e-07 -6.685 -6.723 -0.038 (0) - CaHCO[18O]O+ 2.063e-07 1.891e-07 -6.685 -6.723 -0.038 (0) -[18O](0) 2.296e-17 - O[18O] 2.291e-17 2.295e-17 -16.640 -16.639 0.001 (0) - [18O]2 2.286e-20 2.290e-20 -19.641 -19.640 0.001 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.553e-17 + O[18O] 2.548e-17 2.552e-17 -16.594 -16.593 0.001 (0) + [18O]2 2.542e-20 2.546e-20 -19.595 -19.594 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.88 -10.39 -1.50 [13C][18O]2 - [13C]H4(g) -121.42 -124.28 -2.86 [13C]H4 - [13C]O2(g) -3.52 -4.99 -1.47 [13C]O2 - [13C]O[18O](g) -5.90 -7.69 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.09 -20.59 -1.50 [14C][18O]2 - [14C]H4(g) -131.62 -134.48 -2.86 [14C]H4 - [14C]O2(g) -13.72 -15.19 -1.47 [14C]O2 - [14C]O[18O](g) -16.11 -17.89 -1.79 [14C]O[18O] - [18O]2(g) -17.35 -19.64 -2.29 [18O]2 - C[18O]2(g) -6.92 -8.43 -1.50 C[18O]2 - Ca[13C][18O]3(s) -9.98 -1.82 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.12 3.58 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.91 6.28 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.81 0.88 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.18 -12.02 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.33 -6.62 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.12 -3.92 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.01 -9.32 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.02 0.14 8.16 CaC[18O]3 - CaCO2[18O](s) -2.17 5.54 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.86 2.84 7.70 CaCO[18O]2 - Calcite 0.04 -8.44 -8.48 CaCO3 - CH4(g) -119.46 -122.32 -2.86 CH4 - CO2(g) -1.56 -3.03 -1.47 CO2 - CO[18O](g) -3.94 -5.73 -1.79 CO[18O] - H2(g) -35.92 -39.07 -3.15 H2 + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.48 -124.34 -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) -19.07 -20.57 -1.50 [14C][18O]2 + [14C]H4(g) -131.69 -134.55 -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) -17.30 -19.59 -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) -119.52 -122.38 -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) -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) -11.35 -14.24 -2.89 O2 - O[18O](g) -14.05 -16.94 -2.89 O[18O] + O2(g) -11.30 -14.19 -2.89 O2 + O[18O](g) -14.00 -16.89 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1601,12 +1603,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 12. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -1644,44 +1640,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract -Calcite 5.56e-04 - Calcite 5.47e-04 5.47e-04 9.83e-01 - CaCO2[18O](s) 3.37e-06 3.37e-06 6.05e-03 - CaCO[18O]2(s) 6.91e-09 6.91e-09 1.24e-05 - CaC[18O]3(s) 4.73e-12 4.73e-12 8.50e-09 - Ca[13C]O3(s) 6.05e-06 6.05e-06 1.09e-02 - Ca[13C]O2[18O](s) 3.73e-08 3.73e-08 6.70e-05 - Ca[13C]O[18O]2(s) 7.65e-11 7.65e-11 1.38e-07 - Ca[13C][18O]3(s) 5.24e-14 5.24e-14 9.42e-11 - Ca[14C]O3(s) 3.49e-16 3.49e-16 6.29e-13 - Ca[14C]O2[18O](s) 2.15e-18 2.15e-18 3.87e-15 - Ca[14C]O[18O]2(s) 4.42e-21 4.42e-21 7.94e-18 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 1.80e-24 +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.44e-06 5.44e-06 1.09e-02 + Ca[13C]O2[18O](s) 3.35e-08 3.35e-08 6.70e-05 + Ca[13C]O[18O]2(s) 6.88e-11 6.88e-11 1.38e-07 + Ca[13C][18O]3(s) 4.71e-14 4.71e-14 9.42e-11 + Ca[14C]O3(s) 3.14e-16 3.14e-16 6.28e-13 + Ca[14C]O2[18O](s) 1.93e-18 1.93e-18 3.87e-15 + Ca[14C]O[18O]2(s) 3.97e-21 3.97e-21 7.94e-18 + Ca[14C][18O]3(s) 2.72e-24 2.71e-24 5.43e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-03 -4.9954 permil - R(13C) 1.10383e-02 -12.693 permil - R(14C) 6.34987e-13 54.001 pmc + R(13C) 1.10384e-02 -12.685 permil + R(14C) 6.34513e-13 53.96 pmc R(18O) H2O(l) 1.99518e-03 -4.9969 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil - R(13C) CO2(aq) 1.09593e-02 -19.759 permil - R(14C) CO2(aq) 6.25925e-13 53.23 pmc + R(18O) O2(aq) 1.99518e-03 -4.9969 permil + R(13C) CO2(aq) 1.09594e-02 -19.751 permil + R(14C) CO2(aq) 6.25457e-13 53.19 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9969 permil - R(13C) HCO3- 1.10546e-02 -11.231 permil - R(14C) HCO3- 6.36863e-13 54.16 pmc + R(13C) HCO3- 1.10547e-02 -11.223 permil + R(14C) HCO3- 6.36387e-13 54.12 pmc R(18O) CO3-2 1.99518e-03 -4.9969 permil - R(13C) CO3-2 1.10388e-02 -12.65 permil - R(14C) CO3-2 6.35036e-13 54.005 pmc - R(13C) CH4(aq) 1.09593e-02 -19.759 permil - R(14C) CH4(aq) 6.25925e-13 53.23 pmc + R(13C) CO3-2 1.10389e-02 -12.642 permil + R(14C) CO3-2 6.34562e-13 53.964 pmc R(18O) Calcite 2.05262e-03 23.649 permil - R(13C) Calcite 1.10765e-02 -9.2726 permil - R(14C) Calcite 6.39388e-13 54.375 pmc + R(13C) Calcite 1.10766e-02 -9.2642 permil + R(14C) Calcite 6.38911e-13 54.334 pmc --------------------------------Isotope Alphas--------------------------------- @@ -1691,15 +1686,14 @@ Calcite 5.56e-04 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 -2.2267e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 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 -1.56e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7817e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-11 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 @@ -1711,41 +1705,41 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.841e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.447e-05 6.428e-05 - [14C] 3.709e-15 3.698e-15 + [14C] 3.706e-15 3.695e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.658 Adjusted to redox equilibrium + pe = 10.946 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.841e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 41 (142 overall) + Iterations = 71 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.620e-22 - CH4 5.620e-22 5.629e-22 -21.250 -21.250 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.078 -122.078 0.001 (0) C(4) 5.841e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -1754,9 +1748,9 @@ C(4) 5.841e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -1764,87 +1758,87 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.092e-14 - H2 1.546e-14 1.548e-14 -13.811 -13.810 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.762 -64.762 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.161 -67.160 0.001 (0) -[13C](-4) 6.159e-24 - [13C]H4 6.159e-24 6.169e-24 -23.210 -23.210 0.001 (0) +H(0) 1.919e-39 + H2 9.597e-40 9.612e-40 -39.018 -39.017 0.001 (0) +O(0) 9.008e-15 + O2 4.486e-15 4.493e-15 -14.348 -14.347 0.001 (0) + O[18O] 1.790e-17 1.793e-17 -16.747 -16.746 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.039 -124.038 0.001 (0) [13C](4) 6.447e-05 H[13C]O3- 5.200e-05 4.757e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.091e-05 1.093e-05 -4.962 -4.961 0.001 (0) CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0) - H[13C]O[18O]O- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) H[13C]O2[18O]- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) + H[13C]O[18O]O- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) H[13C][18O]O2- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) [13C]O[18O] 4.539e-08 4.546e-08 -7.343 -7.342 0.001 (0) - [13C]O3-2 3.092e-08 2.166e-08 -7.510 -7.664 -0.155 (0) + [13C]O3-2 3.093e-08 2.166e-08 -7.510 -7.664 -0.155 (0) CaH[13C]O2[18O]+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) CaH[13C]O[18O]O+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) CaH[13C][18O]O2+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) Ca[13C]O2[18O] 3.608e-10 3.614e-10 -9.443 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]O[18O]- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.155 (0) -[14C](-4) 3.518e-34 - [14C]H4 3.518e-34 3.524e-34 -33.454 -33.453 0.001 (0) -[14C](4) 3.709e-15 - H[14C]O3- 2.996e-15 2.741e-15 -14.523 -14.562 -0.039 (0) - [14C]O2 6.234e-16 6.244e-16 -15.205 -15.205 0.001 (0) - CaH[14C]O3+ 6.326e-17 5.803e-17 -16.199 -16.236 -0.037 (0) - H[14C][18O]O2- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) - H[14C]O[18O]O- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) - H[14C]O2[18O]- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) - Ca[14C]O3 3.468e-18 3.474e-18 -17.460 -17.459 0.001 (0) - [14C]O[18O] 2.592e-18 2.596e-18 -17.586 -17.586 0.001 (0) - [14C]O3-2 1.779e-18 1.246e-18 -17.750 -17.904 -0.155 (0) - CaH[14C]O2[18O]+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) - CaH[14C][18O]O2+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) - CaH[14C]O[18O]O+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) - Ca[14C]O2[18O] 2.076e-20 2.079e-20 -19.683 -19.682 0.001 (0) - H[14C][18O]2O- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) - H[14C][18O]O[18O]- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) - H[14C]O[18O]2- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) - [14C]O2[18O]-2 1.065e-20 7.460e-21 -19.973 -20.127 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.282 -134.281 0.001 (0) +[14C](4) 3.706e-15 + H[14C]O3- 2.994e-15 2.739e-15 -14.524 -14.562 -0.039 (0) + [14C]O2 6.229e-16 6.239e-16 -15.206 -15.205 0.001 (0) + CaH[14C]O3+ 6.321e-17 5.799e-17 -16.199 -16.237 -0.037 (0) + H[14C]O2[18O]- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) + H[14C]O[18O]O- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) + H[14C][18O]O2- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) + Ca[14C]O3 3.465e-18 3.471e-18 -17.460 -17.460 0.001 (0) + [14C]O[18O] 2.590e-18 2.594e-18 -17.587 -17.586 0.001 (0) + [14C]O3-2 1.778e-18 1.245e-18 -17.750 -17.905 -0.155 (0) + CaH[14C]O2[18O]+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0) + CaH[14C]O[18O]O+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0) + CaH[14C][18O]O2+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0) + Ca[14C]O2[18O] 2.074e-20 2.078e-20 -19.683 -19.682 0.001 (0) + H[14C]O[18O]2- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0) + H[14C][18O]2O- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0) + H[14C][18O]O[18O]- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0) + [14C]O2[18O]-2 1.064e-20 7.454e-21 -19.973 -20.128 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.161 -67.160 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.162 -70.162 0.001 (0) +[18O](0) 1.794e-17 + O[18O] 1.790e-17 1.793e-17 -16.747 -16.746 0.001 (0) + [18O]2 1.786e-20 1.789e-20 -19.748 -19.747 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) -20.35 -23.21 -2.86 [13C]H4 + [13C]H4(g) -121.18 -124.04 -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) -19.10 -20.60 -1.50 [14C][18O]2 - [14C]H4(g) -30.59 -33.45 -2.86 [14C]H4 + [14C]H4(g) -131.42 -134.28 -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) -67.87 -70.16 -2.29 [18O]2 + [18O]2(g) -17.46 -19.75 -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) -20.26 -12.11 8.15 Ca[14C][18O]3 + 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 @@ -1852,14 +1846,14 @@ O(0) 0.000e+00 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) -18.39 -21.25 -2.86 CH4 + CH4(g) -119.22 -122.08 -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) -10.66 -13.81 -3.15 H2 + H2(g) -35.87 -39.02 -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) -61.87 -64.76 -2.89 O2 - O[18O](g) -64.57 -67.46 -2.89 O[18O] + O2(g) -11.46 -14.35 -2.89 O2 + O[18O](g) -14.16 -17.05 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1936,33 +1930,34 @@ Calcite 5.00e-04 Ca[13C]O[18O]2(s) 6.89e-11 6.89e-11 1.38e-07 Ca[13C][18O]3(s) 4.71e-14 4.71e-14 9.42e-11 Ca[14C]O3(s) 2.89e-16 2.89e-16 5.79e-13 - Ca[14C]O2[18O](s) 1.78e-18 1.78e-18 3.57e-15 - Ca[14C]O[18O]2(s) 3.66e-21 3.66e-21 7.32e-18 - Ca[14C][18O]3(s) 2.50e-24 2.50e-24 5.01e-21 + Ca[14C]O2[18O](s) 1.78e-18 1.78e-18 3.56e-15 + Ca[14C]O[18O]2(s) 3.66e-21 3.66e-21 7.31e-18 + Ca[14C][18O]3(s) 2.50e-24 2.50e-24 5.00e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-03 -4.9952 permil - R(13C) 1.10482e-02 -11.806 permil - R(14C) 5.84974e-13 49.747 pmc + R(13C) 1.10483e-02 -11.798 permil + R(14C) 5.84537e-13 49.71 pmc R(18O) H2O(l) 1.99518e-03 -4.9968 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil - R(18O) O2(aq) 1.99518e-03 -4.9968 permil - R(13C) CO2(aq) 1.09691e-02 -18.878 permil - R(14C) CO2(aq) 5.76625e-13 49.037 pmc + R(13C) CO2(aq) 1.09692e-02 -18.87 permil + R(14C) CO2(aq) 5.76194e-13 49.001 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9968 permil - R(13C) HCO3- 1.10646e-02 -10.342 permil - R(14C) HCO3- 5.86701e-13 49.894 pmc + R(13C) HCO3- 1.10647e-02 -10.334 permil + R(14C) HCO3- 5.86263e-13 49.857 pmc R(18O) CO3-2 1.99518e-03 -4.9968 permil - R(13C) CO3-2 1.10487e-02 -11.762 permil - R(14C) CO3-2 5.85019e-13 49.751 pmc + R(13C) CO3-2 1.10488e-02 -11.755 permil + R(14C) CO3-2 5.84582e-13 49.714 pmc + R(13C) CH4(aq) 1.09692e-02 -18.87 permil + R(14C) CH4(aq) 5.76194e-13 49.001 pmc R(18O) Calcite 2.05262e-03 23.649 permil - R(13C) Calcite 1.10865e-02 -8.3819 permil - R(14C) Calcite 5.89028e-13 50.092 pmc + R(13C) Calcite 1.10866e-02 -8.3742 permil + R(14C) Calcite 5.88588e-13 50.055 pmc --------------------------------Isotope Alphas--------------------------------- @@ -1972,14 +1967,15 @@ Calcite 5.00e-04 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 -2.2184e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 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 -1.7957e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6691e-09 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-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.5321e-11 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 @@ -1991,52 +1987,52 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.453e-05 6.434e-05 - [14C] 3.417e-15 3.407e-15 + [14C] 3.414e-15 3.404e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.010 Adjusted to redox equilibrium + pe = -1.710 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 (129 overall) + Iterations = 66 (167 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.590 -122.590 0.001 (0) +C(-4) 1.477e-21 + CH4 1.477e-21 1.480e-21 -20.831 -20.830 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -2044,81 +2040,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.034e-08 6.044e-08 -7.219 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.429e-39 - H2 7.147e-40 7.159e-40 -39.146 -39.145 0.001 (0) -O(0) 1.624e-14 - O2 8.087e-15 8.101e-15 -14.092 -14.091 0.001 (0) - O[18O] 3.227e-17 3.232e-17 -16.491 -16.490 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.550 -124.549 0.001 (0) +H(0) 3.936e-14 + H2 1.968e-14 1.971e-14 -13.706 -13.705 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.972 -64.971 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.371 -67.370 0.001 (0) +[13C](-4) 1.620e-23 + [13C]H4 1.620e-23 1.623e-23 -22.790 -22.790 0.001 (0) [13C](4) 6.453e-05 H[13C]O3- 5.205e-05 4.762e-05 -4.284 -4.322 -0.039 (0) [13C]O2 1.092e-05 1.094e-05 -4.962 -4.961 0.001 (0) CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0) H[13C]O2[18O]- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) - H[13C][18O]O2- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) H[13C]O[18O]O- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) + H[13C][18O]O2- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) Ca[13C]O3 6.034e-08 6.044e-08 -7.219 -7.219 0.001 (0) [13C]O[18O] 4.543e-08 4.550e-08 -7.343 -7.342 0.001 (0) [13C]O3-2 3.095e-08 2.168e-08 -7.509 -7.664 -0.155 (0) + CaH[13C]O2[18O]+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0) - CaH[13C]O2[18O]+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0) - Ca[13C]O2[18O] 3.612e-10 3.617e-10 -9.442 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) - H[13C][18O]2O- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) - H[13C]O[18O]2- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) + Ca[13C]O2[18O] 3.612e-10 3.618e-10 -9.442 -9.442 0.001 (0) + H[13C]O[18O]2- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) + H[13C][18O]2O- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) + H[13C][18O]O[18O]- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) [13C]O2[18O]-2 1.853e-10 1.298e-10 -9.732 -9.887 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.829 -134.829 0.001 (0) -[14C](4) 3.417e-15 - H[14C]O3- 2.760e-15 2.525e-15 -14.559 -14.598 -0.039 (0) - [14C]O2 5.743e-16 5.752e-16 -15.241 -15.240 0.001 (0) - CaH[14C]O3+ 5.828e-17 5.346e-17 -16.234 -16.272 -0.037 (0) - H[14C][18O]O2- 5.506e-18 5.038e-18 -17.259 -17.298 -0.039 (0) - H[14C]O[18O]O- 5.506e-18 5.038e-18 -17.259 -17.298 -0.039 (0) - H[14C]O2[18O]- 5.506e-18 5.038e-18 -17.259 -17.298 -0.039 (0) - Ca[14C]O3 3.195e-18 3.200e-18 -17.496 -17.495 0.001 (0) - [14C]O[18O] 2.388e-18 2.392e-18 -17.622 -17.621 0.001 (0) - [14C]O3-2 1.639e-18 1.148e-18 -17.785 -17.940 -0.155 (0) - CaH[14C]O2[18O]+ 1.163e-19 1.067e-19 -18.935 -18.972 -0.037 (0) - CaH[14C][18O]O2+ 1.163e-19 1.067e-19 -18.935 -18.972 -0.037 (0) - CaH[14C]O[18O]O+ 1.163e-19 1.067e-19 -18.935 -18.972 -0.037 (0) - Ca[14C]O2[18O] 1.912e-20 1.915e-20 -19.718 -19.718 0.001 (0) - H[14C][18O]O[18O]- 1.099e-20 1.005e-20 -19.959 -19.998 -0.039 (0) - H[14C]O[18O]2- 1.099e-20 1.005e-20 -19.959 -19.998 -0.039 (0) - H[14C][18O]2O- 1.099e-20 1.005e-20 -19.959 -19.998 -0.039 (0) - [14C]O2[18O]-2 9.810e-21 6.872e-21 -20.008 -20.163 -0.155 (0) +[14C](-4) 8.511e-34 + [14C]H4 8.511e-34 8.525e-34 -33.070 -33.069 0.001 (0) +[14C](4) 3.414e-15 + H[14C]O3- 2.758e-15 2.523e-15 -14.559 -14.598 -0.039 (0) + [14C]O2 5.738e-16 5.748e-16 -15.241 -15.241 0.001 (0) + CaH[14C]O3+ 5.823e-17 5.342e-17 -16.235 -16.272 -0.037 (0) + H[14C]O2[18O]- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) + H[14C]O[18O]O- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) + H[14C][18O]O2- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) + Ca[14C]O3 3.192e-18 3.198e-18 -17.496 -17.495 0.001 (0) + [14C]O[18O] 2.386e-18 2.390e-18 -17.622 -17.622 0.001 (0) + [14C]O3-2 1.638e-18 1.147e-18 -17.786 -17.940 -0.155 (0) + CaH[14C]O2[18O]+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0) + CaH[14C]O[18O]O+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0) + CaH[14C][18O]O2+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0) + Ca[14C]O2[18O] 1.911e-20 1.914e-20 -19.719 -19.718 0.001 (0) + H[14C]O[18O]2- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0) + H[14C][18O]2O- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0) + H[14C][18O]O[18O]- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0) + [14C]O2[18O]-2 9.802e-21 6.867e-21 -20.009 -20.163 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.234e-17 - O[18O] 3.227e-17 3.232e-17 -16.491 -16.490 0.001 (0) - [18O]2 3.219e-20 3.225e-20 -19.492 -19.492 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.371 -67.370 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.372 -70.371 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) -121.69 -124.55 -2.86 [13C]H4 + [13C]H4(g) -19.93 -22.79 -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) -19.14 -20.64 -1.50 [14C][18O]2 - [14C]H4(g) -131.97 -134.83 -2.86 [14C]H4 + [14C]H4(g) -30.21 -33.07 -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) -17.20 -19.49 -2.29 [18O]2 + [18O]2(g) -68.08 -70.37 -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] @@ -2132,14 +2128,14 @@ O(0) 1.624e-14 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) -119.73 -122.59 -2.86 CH4 + CH4(g) -17.97 -20.83 -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) -36.00 -39.15 -3.15 H2 + H2(g) -10.56 -13.71 -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) -11.20 -14.09 -2.89 O2 - O[18O](g) -13.90 -16.79 -2.89 O[18O] + O2(g) -62.08 -64.97 -2.89 O2 + O[18O](g) -64.78 -67.67 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2163,6 +2159,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 14. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -2209,34 +2211,35 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.36e-08 3.36e-08 6.72e-05 Ca[13C]O[18O]2(s) 6.89e-11 6.89e-11 1.38e-07 Ca[13C][18O]3(s) 4.72e-14 4.72e-14 9.43e-11 - Ca[14C]O3(s) 2.67e-16 2.67e-16 5.33e-13 + Ca[14C]O3(s) 2.66e-16 2.66e-16 5.33e-13 Ca[14C]O2[18O](s) 1.64e-18 1.64e-18 3.28e-15 Ca[14C]O[18O]2(s) 3.37e-21 3.37e-21 6.74e-18 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[14C][18O]3(s) 2.30e-24 2.30e-24 4.61e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-03 -4.9951 permil - R(13C) 1.10574e-02 -10.988 permil - R(14C) 5.38899e-13 45.829 pmc + R(13C) 1.10574e-02 -10.981 permil + R(14C) 5.38496e-13 45.795 pmc R(18O) H2O(l) 1.99518e-03 -4.9966 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil - R(18O) O2(aq) 1.99518e-03 -4.9966 permil - R(13C) CO2(aq) 1.09782e-02 -18.066 permil - R(14C) CO2(aq) 5.31207e-13 45.175 pmc + R(13C) CO2(aq) 1.09783e-02 -18.059 permil + R(14C) CO2(aq) 5.30811e-13 45.141 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9966 permil - R(13C) HCO3- 1.10737e-02 -9.523 permil - R(14C) HCO3- 5.40491e-13 45.964 pmc + R(13C) HCO3- 1.10738e-02 -9.5159 permil + R(14C) HCO3- 5.40087e-13 45.93 pmc R(18O) CO3-2 1.99518e-03 -4.9966 permil - R(13C) CO3-2 1.10578e-02 -10.944 permil - R(14C) CO3-2 5.38940e-13 45.833 pmc + R(13C) CO3-2 1.10579e-02 -10.937 permil + R(14C) CO3-2 5.38538e-13 45.798 pmc + R(13C) CH4(aq) 1.09783e-02 -18.059 permil + R(14C) CH4(aq) 5.30811e-13 45.141 pmc R(18O) Calcite 2.05262e-03 23.65 permil - R(13C) Calcite 1.10957e-02 -7.5612 permil - R(14C) Calcite 5.42634e-13 46.147 pmc + R(13C) Calcite 1.10957e-02 -7.554 permil + R(14C) Calcite 5.42228e-13 46.112 pmc --------------------------------Isotope Alphas--------------------------------- @@ -2246,14 +2249,15 @@ Calcite 5.00e-04 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-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 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 -1.8524e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6441e-09 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-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 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 @@ -2265,42 +2269,42 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.458e-05 6.439e-05 - [14C] 3.147e-15 3.138e-15 + [14C] 3.145e-15 3.136e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.059 Adjusted to redox equilibrium + pe = -1.918 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Iterations = 176 (277 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.985 -122.984 0.001 (0) +C(-4) 6.803e-20 + CH4 6.803e-20 6.814e-20 -19.167 -19.167 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) @@ -2308,9 +2312,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -2318,81 +2322,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.039e-08 6.049e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.139e-39 - H2 5.694e-40 5.704e-40 -39.245 -39.244 0.001 (0) -O(0) 2.559e-14 - O2 1.274e-14 1.276e-14 -13.895 -13.894 0.001 (0) - O[18O] 5.084e-17 5.093e-17 -16.294 -16.293 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.945 -124.944 0.001 (0) +H(0) 1.025e-13 + H2 5.127e-14 5.136e-14 -13.290 -13.289 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.804 -65.803 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.203 -68.202 0.001 (0) +[13C](-4) 7.468e-22 + [13C]H4 7.468e-22 7.481e-22 -21.127 -21.126 0.001 (0) [13C](4) 6.458e-05 H[13C]O3- 5.209e-05 4.766e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.093e-05 1.095e-05 -4.961 -4.961 0.001 (0) CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0) - H[13C][18O]O2- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0) - H[13C]O[18O]O- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0) H[13C]O2[18O]- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0) + H[13C][18O]O2- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0) Ca[13C]O3 6.039e-08 6.049e-08 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.546e-08 4.554e-08 -7.342 -7.342 0.001 (0) [13C]O3-2 3.098e-08 2.170e-08 -7.509 -7.664 -0.155 (0) - CaH[13C][18O]O2+ 2.195e-09 2.013e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O2[18O]+ 2.195e-09 2.013e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.195e-09 2.013e-09 -8.659 -8.696 -0.037 (0) + CaH[13C][18O]O2+ 2.195e-09 2.013e-09 -8.659 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.615e-10 3.620e-10 -9.442 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) H[13C]O[18O]2- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]O[18O]- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.854e-10 1.299e-10 -9.732 -9.886 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.260 -135.259 0.001 (0) -[14C](4) 3.147e-15 - H[14C]O3- 2.542e-15 2.326e-15 -14.595 -14.633 -0.039 (0) - [14C]O2 5.290e-16 5.299e-16 -15.277 -15.276 0.001 (0) - CaH[14C]O3+ 5.369e-17 4.925e-17 -16.270 -16.308 -0.037 (0) - H[14C][18O]O2- 5.073e-18 4.641e-18 -17.295 -17.333 -0.039 (0) - H[14C]O[18O]O- 5.073e-18 4.641e-18 -17.295 -17.333 -0.039 (0) - H[14C]O2[18O]- 5.073e-18 4.641e-18 -17.295 -17.333 -0.039 (0) - Ca[14C]O3 2.943e-18 2.948e-18 -17.531 -17.530 0.001 (0) - [14C]O[18O] 2.200e-18 2.203e-18 -17.658 -17.657 0.001 (0) - [14C]O3-2 1.510e-18 1.058e-18 -17.821 -17.976 -0.155 (0) - CaH[14C]O2[18O]+ 1.071e-19 9.826e-20 -18.970 -19.008 -0.037 (0) - CaH[14C][18O]O2+ 1.071e-19 9.826e-20 -18.970 -19.008 -0.037 (0) - CaH[14C]O[18O]O+ 1.071e-19 9.826e-20 -18.970 -19.008 -0.037 (0) - Ca[14C]O2[18O] 1.762e-20 1.765e-20 -19.754 -19.753 0.001 (0) - H[14C]O[18O]2- 1.012e-20 9.259e-21 -19.995 -20.033 -0.039 (0) - H[14C][18O]2O- 1.012e-20 9.259e-21 -19.995 -20.033 -0.039 (0) - H[14C][18O]O[18O]- 1.012e-20 9.259e-21 -19.995 -20.033 -0.039 (0) - [14C]O2[18O]-2 9.037e-21 6.331e-21 -20.044 -20.199 -0.155 (0) +[14C](-4) 3.611e-32 + [14C]H4 3.611e-32 3.617e-32 -31.442 -31.442 0.001 (0) +[14C](4) 3.145e-15 + H[14C]O3- 2.541e-15 2.324e-15 -14.595 -14.634 -0.039 (0) + [14C]O2 5.286e-16 5.295e-16 -15.277 -15.276 0.001 (0) + CaH[14C]O3+ 5.365e-17 4.921e-17 -16.270 -16.308 -0.037 (0) + H[14C]O2[18O]- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) + H[14C]O[18O]O- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) + H[14C][18O]O2- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) + Ca[14C]O3 2.941e-18 2.946e-18 -17.532 -17.531 0.001 (0) + [14C]O[18O] 2.198e-18 2.202e-18 -17.658 -17.657 0.001 (0) + [14C]O3-2 1.509e-18 1.057e-18 -17.821 -17.976 -0.155 (0) + CaH[14C]O2[18O]+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0) + CaH[14C]O[18O]O+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0) + CaH[14C][18O]O2+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0) + Ca[14C]O2[18O] 1.760e-20 1.763e-20 -19.754 -19.754 0.001 (0) + H[14C]O[18O]2- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039 (0) + H[14C][18O]2O- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039 (0) + H[14C][18O]O[18O]- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039 (0) + [14C]O2[18O]-2 9.030e-21 6.326e-21 -20.044 -20.199 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.095e-17 - O[18O] 5.084e-17 5.093e-17 -16.294 -16.293 0.001 (0) - [18O]2 5.072e-20 5.081e-20 -19.295 -19.294 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.203 -68.202 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.204 -71.203 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) -122.08 -124.94 -2.86 [13C]H4 + [13C]H4(g) -18.27 -21.13 -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) -19.17 -20.68 -1.50 [14C][18O]2 - [14C]H4(g) -132.40 -135.26 -2.86 [14C]H4 + [14C]H4(g) -28.58 -31.44 -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) -17.00 -19.29 -2.29 [18O]2 + [18O]2(g) -68.91 -71.20 -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] @@ -2406,14 +2410,14 @@ O(0) 2.559e-14 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) -120.12 -122.98 -2.86 CH4 + CH4(g) -16.31 -19.17 -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) -36.09 -39.24 -3.15 H2 + H2(g) -10.14 -13.29 -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) -11.00 -13.89 -2.89 O2 - O[18O](g) -13.70 -16.59 -2.89 O[18O] + O2(g) -62.91 -65.80 -2.89 O2 + O[18O](g) -65.61 -68.50 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2437,12 +2441,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 15. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -2490,8 +2488,8 @@ Calcite 5.00e-04 Ca[13C]O[18O]2(s) 6.90e-11 6.90e-11 1.38e-07 Ca[13C][18O]3(s) 4.72e-14 4.72e-14 9.44e-11 Ca[14C]O3(s) 2.46e-16 2.46e-16 4.91e-13 - Ca[14C]O2[18O](s) 1.51e-18 1.51e-18 3.03e-15 - Ca[14C]O[18O]2(s) 3.11e-21 3.11e-21 6.21e-18 + Ca[14C]O2[18O](s) 1.51e-18 1.51e-18 3.02e-15 + Ca[14C]O[18O]2(s) 3.10e-21 3.10e-21 6.21e-18 Ca[14C][18O]3(s) 2.12e-24 2.12e-24 4.25e-21 --------------------------------Isotope Ratios--------------------------------- @@ -2499,24 +2497,25 @@ Calcite 5.00e-04 Isotope Ratio Ratio Input Units R(18O) 1.99518e-03 -4.995 permil - R(13C) 1.10658e-02 -10.234 permil - R(14C) 4.96453e-13 42.219 pmc + R(13C) 1.10659e-02 -10.227 permil + R(14C) 4.96082e-13 42.188 pmc R(18O) H2O(l) 1.99518e-03 -4.9965 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil - R(18O) O2(aq) 1.99518e-03 -4.9965 permil - R(13C) CO2(aq) 1.09866e-02 -17.317 permil - R(14C) CO2(aq) 4.89367e-13 41.617 pmc + R(13C) CO2(aq) 1.09867e-02 -17.311 permil + R(14C) CO2(aq) 4.89002e-13 41.586 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9965 permil - R(13C) HCO3- 1.10822e-02 -8.7682 permil - R(14C) HCO3- 4.97919e-13 42.344 pmc + R(13C) HCO3- 1.10822e-02 -8.7616 permil + R(14C) HCO3- 4.97547e-13 42.312 pmc R(18O) CO3-2 1.99518e-03 -4.9965 permil - R(13C) CO3-2 1.10663e-02 -10.191 permil - R(14C) CO3-2 4.96491e-13 42.223 pmc + R(13C) CO3-2 1.10663e-02 -10.184 permil + R(14C) CO3-2 4.96120e-13 42.191 pmc + R(13C) CH4(aq) 1.09867e-02 -17.311 permil + R(14C) CH4(aq) 4.89002e-13 41.586 pmc R(18O) Calcite 2.05262e-03 23.65 permil - R(13C) Calcite 1.11041e-02 -6.8049 permil - R(14C) Calcite 4.99893e-13 42.512 pmc + R(13C) Calcite 1.11042e-02 -6.7983 permil + R(14C) Calcite 4.99520e-13 42.48 pmc --------------------------------Isotope Alphas--------------------------------- @@ -2526,14 +2525,15 @@ Calcite 5.00e-04 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 -2.2434e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 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 -1.7615e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6498e-09 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-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-13 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 @@ -2545,52 +2545,52 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.463e-05 6.444e-05 - [14C] 2.899e-15 2.891e-15 + [14C] 2.897e-15 2.889e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.120 Adjusted to redox equilibrium + pe = -1.984 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.829e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 47 (148 overall) + Iterations = 47 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.468 -123.468 0.001 (0) +C(-4) 2.274e-19 + CH4 2.274e-19 2.277e-19 -18.643 -18.643 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -2598,23 +2598,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.043e-08 6.053e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.623e-40 - H2 4.311e-40 4.319e-40 -39.365 -39.365 0.001 (0) -O(0) 4.463e-14 - O2 2.223e-14 2.226e-14 -13.653 -13.652 0.001 (0) - O[18O] 8.869e-17 8.883e-17 -16.052 -16.051 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.428 -125.427 0.001 (0) +H(0) 1.387e-13 + H2 6.933e-14 6.944e-14 -13.159 -13.158 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.066 -66.065 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.465 -68.464 0.001 (0) +[13C](-4) 2.498e-21 + [13C]H4 2.498e-21 2.502e-21 -20.602 -20.602 0.001 (0) [13C](4) 6.463e-05 H[13C]O3- 5.213e-05 4.769e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0) - H[13C]O[18O]O- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039 (0) H[13C]O2[18O]- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039 (0) H[13C][18O]O2- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039 (0) Ca[13C]O3 6.043e-08 6.053e-08 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.550e-08 4.557e-08 -7.342 -7.341 0.001 (0) @@ -2623,56 +2623,56 @@ O(0) 4.463e-14 CaH[13C]O[18O]O+ 2.196e-09 2.015e-09 -8.658 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.196e-09 2.015e-09 -8.658 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.617e-10 3.623e-10 -9.442 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) H[13C]O[18O]2- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]O[18O]- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.856e-10 1.300e-10 -9.732 -9.886 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.779 -135.778 0.001 (0) -[14C](4) 2.899e-15 - H[14C]O3- 2.342e-15 2.143e-15 -14.630 -14.669 -0.039 (0) - [14C]O2 4.874e-16 4.882e-16 -15.312 -15.311 0.001 (0) - CaH[14C]O3+ 4.946e-17 4.537e-17 -16.306 -16.343 -0.037 (0) - H[14C][18O]O2- 4.673e-18 4.275e-18 -17.330 -17.369 -0.039 (0) - H[14C]O[18O]O- 4.673e-18 4.275e-18 -17.330 -17.369 -0.039 (0) - H[14C]O2[18O]- 4.673e-18 4.275e-18 -17.330 -17.369 -0.039 (0) - Ca[14C]O3 2.711e-18 2.716e-18 -17.567 -17.566 0.001 (0) - [14C]O[18O] 2.027e-18 2.030e-18 -17.693 -17.693 0.001 (0) - [14C]O3-2 1.391e-18 9.744e-19 -17.857 -18.011 -0.155 (0) - CaH[14C]O2[18O]+ 9.868e-20 9.052e-20 -19.006 -19.043 -0.037 (0) - CaH[14C][18O]O2+ 9.868e-20 9.052e-20 -19.006 -19.043 -0.037 (0) - CaH[14C]O[18O]O+ 9.868e-20 9.052e-20 -19.006 -19.043 -0.037 (0) - Ca[14C]O2[18O] 1.623e-20 1.626e-20 -19.790 -19.789 0.001 (0) - H[14C][18O]2O- 9.323e-21 8.530e-21 -20.030 -20.069 -0.039 (0) - H[14C][18O]O[18O]- 9.323e-21 8.530e-21 -20.030 -20.069 -0.039 (0) - H[14C]O[18O]2- 9.323e-21 8.530e-21 -20.030 -20.069 -0.039 (0) - [14C]O2[18O]-2 8.325e-21 5.832e-21 -20.080 -20.234 -0.155 (0) +[14C](-4) 1.112e-31 + [14C]H4 1.112e-31 1.114e-31 -30.954 -30.953 0.001 (0) +[14C](4) 2.897e-15 + H[14C]O3- 2.340e-15 2.141e-15 -14.631 -14.669 -0.039 (0) + [14C]O2 4.870e-16 4.878e-16 -15.312 -15.312 0.001 (0) + CaH[14C]O3+ 4.942e-17 4.534e-17 -16.306 -16.344 -0.037 (0) + H[14C]O2[18O]- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) + H[14C]O[18O]O- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) + H[14C][18O]O2- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) + Ca[14C]O3 2.709e-18 2.714e-18 -17.567 -17.566 0.001 (0) + [14C]O[18O] 2.025e-18 2.028e-18 -17.694 -17.693 0.001 (0) + [14C]O3-2 1.390e-18 9.736e-19 -17.857 -18.012 -0.155 (0) + CaH[14C]O2[18O]+ 9.861e-20 9.045e-20 -19.006 -19.044 -0.037 (0) + CaH[14C]O[18O]O+ 9.861e-20 9.045e-20 -19.006 -19.044 -0.037 (0) + CaH[14C][18O]O2+ 9.861e-20 9.045e-20 -19.006 -19.044 -0.037 (0) + Ca[14C]O2[18O] 1.622e-20 1.624e-20 -19.790 -19.789 0.001 (0) + H[14C]O[18O]2- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0) + H[14C][18O]2O- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0) + H[14C][18O]O[18O]- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0) + [14C]O2[18O]-2 8.319e-21 5.828e-21 -20.080 -20.234 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 8.886e-17 - O[18O] 8.869e-17 8.883e-17 -16.052 -16.051 0.001 (0) - [18O]2 8.847e-20 8.862e-20 -19.053 -19.052 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.465 -68.464 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.466 -71.465 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) -122.57 -125.43 -2.86 [13C]H4 + [13C]H4(g) -17.74 -20.60 -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) -19.21 -20.71 -1.50 [14C][18O]2 - [14C]H4(g) -132.92 -135.78 -2.86 [14C]H4 + [14C]H4(g) -28.09 -30.95 -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) -16.76 -19.05 -2.29 [18O]2 + [18O]2(g) -69.17 -71.47 -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] @@ -2686,14 +2686,14 @@ O(0) 4.463e-14 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) -120.61 -123.47 -2.86 CH4 + CH4(g) -15.78 -18.64 -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) -36.21 -39.36 -3.15 H2 + 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) -10.76 -13.65 -2.89 O2 - O[18O](g) -13.46 -16.35 -2.89 O[18O] + O2(g) -63.17 -66.06 -2.89 O2 + O[18O](g) -65.87 -68.77 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2763,34 +2763,35 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.36e-08 3.36e-08 6.73e-05 Ca[13C]O[18O]2(s) 6.90e-11 6.90e-11 1.38e-07 Ca[13C][18O]3(s) 4.72e-14 4.72e-14 9.45e-11 - Ca[14C]O3(s) 2.26e-16 2.26e-16 4.53e-13 + Ca[14C]O3(s) 2.26e-16 2.26e-16 4.52e-13 Ca[14C]O2[18O](s) 1.39e-18 1.39e-18 2.79e-15 Ca[14C]O[18O]2(s) 2.86e-21 2.86e-21 5.72e-18 - Ca[14C][18O]3(s) 1.96e-24 1.96e-24 3.91e-21 + Ca[14C][18O]3(s) 1.96e-24 1.95e-24 3.91e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-03 -4.9948 permil - R(13C) 1.10735e-02 -9.5395 permil - R(14C) 4.57349e-13 38.894 pmc + R(13C) 1.10736e-02 -9.5335 permil + R(14C) 4.57008e-13 38.865 pmc R(18O) H2O(l) 1.99518e-03 -4.9963 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.011 permil - R(18O) O2(aq) 1.99518e-03 -4.9963 permil - R(13C) CO2(aq) 1.09943e-02 -16.628 permil - R(14C) CO2(aq) 4.50822e-13 38.339 pmc + R(13C) CO2(aq) 1.09944e-02 -16.622 permil + R(14C) CO2(aq) 4.50485e-13 38.31 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9963 permil - R(13C) HCO3- 1.10899e-02 -8.0726 permil - R(14C) HCO3- 4.58700e-13 39.009 pmc + R(13C) HCO3- 1.10900e-02 -8.0665 permil + R(14C) HCO3- 4.58358e-13 38.98 pmc R(18O) CO3-2 1.99518e-03 -4.9963 permil - R(13C) CO3-2 1.10740e-02 -9.4961 permil - R(14C) CO3-2 4.57385e-13 38.897 pmc + R(13C) CO3-2 1.10741e-02 -9.4901 permil + R(14C) CO3-2 4.57043e-13 38.868 pmc + R(13C) CH4(aq) 1.09944e-02 -16.622 permil + R(14C) CH4(aq) 4.50485e-13 38.31 pmc R(18O) Calcite 2.05262e-03 23.65 permil - R(13C) Calcite 1.11119e-02 -6.1079 permil - R(14C) Calcite 4.60519e-13 39.164 pmc + R(13C) Calcite 1.11120e-02 -6.1019 permil + R(14C) Calcite 4.60175e-13 39.134 pmc --------------------------------Isotope Alphas--------------------------------- @@ -2800,14 +2801,15 @@ Calcite 5.00e-04 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 -2.2623e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 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 -1.6007e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6473e-09 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 -1.2101e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.0214e-11 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 @@ -2819,42 +2821,42 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.467e-05 6.448e-05 - [14C] 2.671e-15 2.663e-15 + [14C] 2.669e-15 2.661e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.140 Adjusted to redox equilibrium + pe = -1.979 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.828e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Iterations = 51 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.628 -123.628 0.001 (0) +C(-4) 2.099e-19 + CH4 2.099e-19 2.102e-19 -18.678 -18.677 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) @@ -2862,112 +2864,112 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.102e-06 1.010e-06 -5.958 -5.995 -0.037 (0) + CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.047e-08 6.057e-08 -7.218 -7.218 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.048e-08 6.057e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.865e-40 - H2 3.932e-40 3.939e-40 -39.405 -39.405 0.001 (0) -O(0) 5.364e-14 - O2 2.672e-14 2.676e-14 -13.573 -13.573 0.001 (0) - O[18O] 1.066e-16 1.068e-16 -15.972 -15.972 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.587 -125.586 0.001 (0) +H(0) 1.359e-13 + H2 6.796e-14 6.807e-14 -13.168 -13.167 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.048 -66.048 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.447 -68.447 0.001 (0) +[13C](-4) 2.308e-21 + [13C]H4 2.308e-21 2.312e-21 -20.637 -20.636 0.001 (0) [13C](4) 6.467e-05 H[13C]O3- 5.217e-05 4.772e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.961 -4.960 0.001 (0) - CaH[13C]O3+ 1.102e-06 1.010e-06 -5.958 -5.995 -0.037 (0) + CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) H[13C]O2[18O]- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) - H[13C][18O]O2- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) H[13C]O[18O]O- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) - Ca[13C]O3 6.047e-08 6.057e-08 -7.218 -7.218 0.001 (0) + H[13C][18O]O2- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) + Ca[13C]O3 6.048e-08 6.057e-08 -7.218 -7.218 0.001 (0) [13C]O[18O] 4.553e-08 4.560e-08 -7.342 -7.341 0.001 (0) [13C]O3-2 3.102e-08 2.173e-08 -7.508 -7.663 -0.155 (0) + CaH[13C]O2[18O]+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.620e-10 3.626e-10 -9.441 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) - H[13C][18O]2O- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) H[13C]O[18O]2- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) + H[13C][18O]2O- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) + H[13C][18O]O[18O]- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.857e-10 1.301e-10 -9.731 -9.886 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.974 -135.974 0.001 (0) -[14C](4) 2.671e-15 - H[14C]O3- 2.158e-15 1.974e-15 -14.666 -14.705 -0.039 (0) - [14C]O2 4.490e-16 4.497e-16 -15.348 -15.347 0.001 (0) - CaH[14C]O3+ 4.556e-17 4.180e-17 -16.341 -16.379 -0.037 (0) - H[14C][18O]O2- 4.305e-18 3.938e-18 -17.366 -17.405 -0.039 (0) - H[14C]O[18O]O- 4.305e-18 3.938e-18 -17.366 -17.405 -0.039 (0) - H[14C]O2[18O]- 4.305e-18 3.938e-18 -17.366 -17.405 -0.039 (0) - Ca[14C]O3 2.498e-18 2.502e-18 -17.602 -17.602 0.001 (0) - [14C]O[18O] 1.867e-18 1.870e-18 -17.729 -17.728 0.001 (0) - [14C]O3-2 1.281e-18 8.976e-19 -17.892 -18.047 -0.155 (0) - CaH[14C]O2[18O]+ 9.091e-20 8.339e-20 -19.041 -19.079 -0.037 (0) - CaH[14C][18O]O2+ 9.091e-20 8.339e-20 -19.041 -19.079 -0.037 (0) - CaH[14C]O[18O]O+ 9.091e-20 8.339e-20 -19.041 -19.079 -0.037 (0) - Ca[14C]O2[18O] 1.495e-20 1.498e-20 -19.825 -19.825 0.001 (0) - H[14C][18O]O[18O]- 8.589e-21 7.858e-21 -20.066 -20.105 -0.039 (0) - H[14C]O[18O]2- 8.589e-21 7.858e-21 -20.066 -20.105 -0.039 (0) - H[14C][18O]2O- 8.589e-21 7.858e-21 -20.066 -20.105 -0.039 (0) - [14C]O2[18O]-2 7.669e-21 5.373e-21 -20.115 -20.270 -0.155 (0) +[14C](-4) 9.456e-32 + [14C]H4 9.456e-32 9.471e-32 -31.024 -31.024 0.001 (0) +[14C](4) 2.669e-15 + H[14C]O3- 2.156e-15 1.972e-15 -14.666 -14.705 -0.039 (0) + [14C]O2 4.486e-16 4.494e-16 -15.348 -15.347 0.001 (0) + CaH[14C]O3+ 4.553e-17 4.176e-17 -16.342 -16.379 -0.037 (0) + H[14C]O2[18O]- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) + H[14C]O[18O]O- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) + H[14C][18O]O2- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) + Ca[14C]O3 2.496e-18 2.500e-18 -17.603 -17.602 0.001 (0) + [14C]O[18O] 1.866e-18 1.869e-18 -17.729 -17.728 0.001 (0) + [14C]O3-2 1.280e-18 8.969e-19 -17.893 -18.047 -0.155 (0) + CaH[14C]O2[18O]+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0) + CaH[14C]O[18O]O+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0) + CaH[14C][18O]O2+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0) + Ca[14C]O2[18O] 1.494e-20 1.496e-20 -19.826 -19.825 0.001 (0) + H[14C]O[18O]2- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0) + H[14C][18O]2O- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0) + H[14C][18O]O[18O]- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0) + [14C]O2[18O]-2 7.664e-21 5.369e-21 -20.116 -20.270 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.068e-16 - O[18O] 1.066e-16 1.068e-16 -15.972 -15.972 0.001 (0) - [18O]2 1.063e-19 1.065e-19 -18.973 -18.973 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.447 -68.447 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.448 -71.448 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) -122.73 -125.59 -2.86 [13C]H4 + [13C]H4(g) -17.78 -20.64 -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) -133.11 -135.97 -2.86 [14C]H4 + [14C]H4(g) -28.16 -31.02 -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) -16.68 -18.97 -2.29 [18O]2 + [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 -1.87 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) -14.55 -6.85 7.70 Ca[14C]O2[18O] + 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) -120.77 -123.63 -2.86 CH4 + CH4(g) -15.82 -18.68 -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(g) -10.02 -13.17 -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) -10.68 -13.57 -2.89 O2 - O[18O](g) -13.38 -16.27 -2.89 O[18O] + O2(g) -63.16 -66.05 -2.89 O2 + O[18O](g) -65.86 -68.75 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3037,34 +3039,35 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.37e-08 3.37e-08 6.73e-05 Ca[13C]O[18O]2(s) 6.91e-11 6.91e-11 1.38e-07 Ca[13C][18O]3(s) 4.73e-14 4.73e-14 9.45e-11 - Ca[14C]O3(s) 2.09e-16 2.09e-16 4.17e-13 + Ca[14C]O3(s) 2.08e-16 2.08e-16 4.17e-13 Ca[14C]O2[18O](s) 1.28e-18 1.28e-18 2.57e-15 - Ca[14C]O[18O]2(s) 2.64e-21 2.64e-21 5.27e-18 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[14C]O[18O]2(s) 2.63e-21 2.63e-21 5.27e-18 + Ca[14C][18O]3(s) 1.80e-24 1.80e-24 3.60e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-03 -4.9947 permil - R(13C) 1.10807e-02 -8.8995 permil - R(14C) 4.21326e-13 35.83 pmc + R(13C) 1.10808e-02 -8.8939 permil + R(14C) 4.21011e-13 35.804 pmc R(18O) H2O(l) 1.99518e-03 -4.9962 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil - R(18O) O2(aq) 1.99518e-03 -4.9962 permil - R(13C) CO2(aq) 1.10014e-02 -15.992 permil - R(14C) CO2(aq) 4.15313e-13 35.319 pmc + R(13C) CO2(aq) 1.10015e-02 -15.987 permil + R(14C) CO2(aq) 4.15002e-13 35.293 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9962 permil - R(13C) HCO3- 1.10971e-02 -7.4316 permil - R(14C) HCO3- 4.22570e-13 35.936 pmc + R(13C) HCO3- 1.10972e-02 -7.4261 permil + R(14C) HCO3- 4.22255e-13 35.909 pmc R(18O) CO3-2 1.99518e-03 -4.9962 permil - R(13C) CO3-2 1.10812e-02 -8.8561 permil - R(14C) CO3-2 4.21358e-13 35.833 pmc + R(13C) CO3-2 1.10812e-02 -8.8505 permil + R(14C) CO3-2 4.21044e-13 35.806 pmc + R(13C) CH4(aq) 1.10015e-02 -15.987 permil + R(14C) CH4(aq) 4.15002e-13 35.293 pmc R(18O) Calcite 2.05262e-03 23.65 permil - R(13C) Calcite 1.11191e-02 -5.4657 permil - R(14C) Calcite 4.24246e-13 36.079 pmc + R(13C) Calcite 1.11192e-02 -5.4601 permil + R(14C) Calcite 4.23929e-13 36.052 pmc --------------------------------Isotope Alphas--------------------------------- @@ -3074,14 +3077,15 @@ Calcite 5.00e-04 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 -2.2752e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 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 -1.5922e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7083e-09 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 -1.5099e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.3434e-11 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 @@ -3093,52 +3097,52 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.471e-05 6.453e-05 - [14C] 2.461e-15 2.453e-15 + [14C] 2.459e-15 2.452e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.186 Adjusted to redox equilibrium + pe = -1.882 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.828e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 21 + Iterations = 56 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.996 -123.995 0.001 (0) +C(-4) 3.521e-20 + CH4 3.521e-20 3.527e-20 -19.453 -19.453 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -3146,81 +3150,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.051e-08 6.061e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.364e-40 - H2 3.182e-40 3.187e-40 -39.497 -39.497 0.001 (0) -O(0) 8.194e-14 - O2 4.081e-14 4.088e-14 -13.389 -13.389 0.001 (0) - O[18O] 1.628e-16 1.631e-16 -15.788 -15.788 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.955 -125.954 0.001 (0) +H(0) 8.698e-14 + H2 4.349e-14 4.356e-14 -13.362 -13.361 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.661 -65.660 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.060 -68.059 0.001 (0) +[13C](-4) 3.874e-22 + [13C]H4 3.874e-22 3.881e-22 -21.412 -21.411 0.001 (0) [13C](4) 6.471e-05 - H[13C]O3- 5.220e-05 4.775e-05 -4.282 -4.321 -0.039 (0) + H[13C]O3- 5.220e-05 4.776e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.097e-05 -4.960 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) - H[13C][18O]O2- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) H[13C]O2[18O]- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) + H[13C][18O]O2- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.051e-08 6.061e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.556e-08 4.563e-08 -7.341 -7.341 0.001 (0) [13C]O3-2 3.104e-08 2.175e-08 -7.508 -7.663 -0.155 (0) - CaH[13C][18O]O2+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) + CaH[13C][18O]O2+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.622e-10 3.628e-10 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]O[18O]- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.886 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.378 -136.377 0.001 (0) -[14C](4) 2.461e-15 - H[14C]O3- 1.988e-15 1.818e-15 -14.702 -14.740 -0.039 (0) - [14C]O2 4.136e-16 4.143e-16 -15.383 -15.383 0.001 (0) - CaH[14C]O3+ 4.197e-17 3.850e-17 -16.377 -16.414 -0.037 (0) - H[14C][18O]O2- 3.966e-18 3.628e-18 -17.402 -17.440 -0.039 (0) - H[14C]O[18O]O- 3.966e-18 3.628e-18 -17.402 -17.440 -0.039 (0) - H[14C]O2[18O]- 3.966e-18 3.628e-18 -17.402 -17.440 -0.039 (0) - Ca[14C]O3 2.301e-18 2.305e-18 -17.638 -17.637 0.001 (0) - [14C]O[18O] 1.720e-18 1.723e-18 -17.765 -17.764 0.001 (0) - [14C]O3-2 1.180e-18 8.269e-19 -17.928 -18.083 -0.155 (0) - CaH[14C]O2[18O]+ 8.374e-20 7.682e-20 -19.077 -19.115 -0.037 (0) - CaH[14C][18O]O2+ 8.374e-20 7.682e-20 -19.077 -19.115 -0.037 (0) - CaH[14C]O[18O]O+ 8.374e-20 7.682e-20 -19.077 -19.115 -0.037 (0) - Ca[14C]O2[18O] 1.377e-20 1.380e-20 -19.861 -19.860 0.001 (0) - H[14C]O[18O]2- 7.912e-21 7.239e-21 -20.102 -20.140 -0.039 (0) - H[14C][18O]2O- 7.912e-21 7.239e-21 -20.102 -20.140 -0.039 (0) - H[14C][18O]O[18O]- 7.912e-21 7.239e-21 -20.102 -20.140 -0.039 (0) - [14C]O2[18O]-2 7.065e-21 4.950e-21 -20.151 -20.305 -0.155 (0) +[14C](-4) 1.461e-32 + [14C]H4 1.461e-32 1.464e-32 -31.835 -31.835 0.001 (0) +[14C](4) 2.459e-15 + H[14C]O3- 1.986e-15 1.817e-15 -14.702 -14.741 -0.039 (0) + [14C]O2 4.133e-16 4.140e-16 -15.384 -15.383 0.001 (0) + CaH[14C]O3+ 4.194e-17 3.847e-17 -16.377 -16.415 -0.037 (0) + H[14C]O2[18O]- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) + H[14C]O[18O]O- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) + H[14C][18O]O2- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) + Ca[14C]O3 2.299e-18 2.303e-18 -17.638 -17.638 0.001 (0) + [14C]O[18O] 1.719e-18 1.721e-18 -17.765 -17.764 0.001 (0) + [14C]O3-2 1.179e-18 8.263e-19 -17.928 -18.083 -0.155 (0) + CaH[14C]O2[18O]+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0) + CaH[14C]O[18O]O+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0) + CaH[14C][18O]O2+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0) + Ca[14C]O2[18O] 1.376e-20 1.379e-20 -19.861 -19.861 0.001 (0) + H[14C]O[18O]2- 7.907e-21 7.233e-21 -20.102 -20.141 -0.039 (0) + H[14C][18O]2O- 7.907e-21 7.233e-21 -20.102 -20.141 -0.039 (0) + H[14C][18O]O[18O]- 7.907e-21 7.233e-21 -20.102 -20.141 -0.039 (0) + [14C]O2[18O]-2 7.060e-21 4.946e-21 -20.151 -20.306 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.632e-16 - O[18O] 1.628e-16 1.631e-16 -15.788 -15.788 0.001 (0) - [18O]2 1.624e-19 1.627e-19 -18.789 -18.789 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.060 -68.059 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.061 -71.060 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) -123.09 -125.95 -2.86 [13C]H4 + [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) -19.28 -20.78 -1.50 [14C][18O]2 - [14C]H4(g) -133.52 -136.38 -2.86 [14C]H4 + [14C]H4(g) -28.97 -31.83 -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) -16.50 -18.79 -2.29 [18O]2 + [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 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -3234,14 +3238,14 @@ O(0) 8.194e-14 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) -121.14 -124.00 -2.86 CH4 + 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) -36.35 -39.50 -3.15 H2 + 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) -10.50 -13.39 -2.89 O2 - O[18O](g) -13.20 -16.09 -2.89 O[18O] + O2(g) -62.77 -65.66 -2.89 O2 + O[18O](g) -65.47 -68.36 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3265,12 +3269,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 18. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -3318,33 +3316,34 @@ Calcite 5.00e-04 Ca[13C]O[18O]2(s) 6.91e-11 6.91e-11 1.38e-07 Ca[13C][18O]3(s) 4.73e-14 4.73e-14 9.46e-11 Ca[14C]O3(s) 1.92e-16 1.92e-16 3.84e-13 - Ca[14C]O2[18O](s) 1.18e-18 1.18e-18 2.37e-15 - Ca[14C]O[18O]2(s) 2.43e-21 2.43e-21 4.86e-18 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[14C]O2[18O](s) 1.18e-18 1.18e-18 2.36e-15 + Ca[14C]O[18O]2(s) 2.43e-21 2.43e-21 4.85e-18 + Ca[14C][18O]3(s) 1.66e-24 1.66e-24 3.32e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-03 -4.9946 permil - R(13C) 1.10873e-02 -8.3097 permil - R(14C) 3.88140e-13 33.008 pmc + R(13C) 1.10874e-02 -8.3046 permil + R(14C) 3.87850e-13 32.984 pmc R(18O) H2O(l) 1.99518e-03 -4.9961 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil - R(18O) O2(aq) 1.99518e-03 -4.9961 permil - R(13C) CO2(aq) 1.10079e-02 -15.407 permil - R(14C) CO2(aq) 3.82600e-13 32.537 pmc + R(13C) CO2(aq) 1.10080e-02 -15.402 permil + R(14C) CO2(aq) 3.82314e-13 32.513 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9961 permil - R(13C) HCO3- 1.11037e-02 -6.841 permil - R(14C) HCO3- 3.89286e-13 33.106 pmc + R(13C) HCO3- 1.11038e-02 -6.8359 permil + R(14C) HCO3- 3.88995e-13 33.081 pmc R(18O) CO3-2 1.99518e-03 -4.9961 permil - R(13C) CO3-2 1.10878e-02 -8.2663 permil - R(14C) CO3-2 3.88170e-13 33.011 pmc + R(13C) CO3-2 1.10878e-02 -8.2611 permil + R(14C) CO3-2 3.87880e-13 32.986 pmc + R(13C) CH4(aq) 1.10080e-02 -15.402 permil + R(14C) CH4(aq) 3.82314e-13 32.513 pmc R(18O) Calcite 2.05262e-03 23.65 permil - R(13C) Calcite 1.11257e-02 -4.8739 permil - R(14C) Calcite 3.90830e-13 33.237 pmc + R(13C) Calcite 1.11258e-02 -4.8688 permil + R(14C) Calcite 3.90538e-13 33.212 pmc --------------------------------Isotope Alphas--------------------------------- @@ -3354,14 +3353,15 @@ Calcite 5.00e-04 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-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +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 -1.5939e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5409e-09 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 9.992e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-11 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 @@ -3373,41 +3373,41 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.475e-05 6.456e-05 - [14C] 2.267e-15 2.260e-15 + [14C] 2.265e-15 2.259e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.208 Adjusted to redox equilibrium + pe = -1.901 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.828e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 36 (137 overall) + Iterations = 77 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.174 -124.173 0.001 (0) +C(-4) 5.008e-20 + CH4 5.008e-20 5.016e-20 -19.300 -19.300 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -3416,9 +3416,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -3426,81 +3426,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.746e-40 - H2 2.873e-40 2.878e-40 -39.542 -39.541 0.001 (0) -O(0) 1.005e-13 - O2 5.005e-14 5.014e-14 -13.301 -13.300 0.001 (0) - O[18O] 1.997e-16 2.001e-16 -15.700 -15.699 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.132 -126.131 0.001 (0) +H(0) 9.499e-14 + H2 4.749e-14 4.757e-14 -13.323 -13.323 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.737 -65.736 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.136 -68.135 0.001 (0) +[13C](-4) 5.513e-22 + [13C]H4 5.513e-22 5.522e-22 -21.259 -21.258 0.001 (0) [13C](4) 6.475e-05 H[13C]O3- 5.223e-05 4.778e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.098e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) - H[13C]O[18O]O- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0) H[13C]O2[18O]- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) - [13C]O[18O] 4.558e-08 4.566e-08 -7.341 -7.340 0.001 (0) + [13C]O[18O] 4.559e-08 4.566e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.106e-08 2.176e-08 -7.508 -7.662 -0.155 (0) CaH[13C]O2[18O]+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.624e-10 3.630e-10 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]O[18O]- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.859e-10 1.302e-10 -9.731 -9.885 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.591 -136.590 0.001 (0) -[14C](4) 2.267e-15 - H[14C]O3- 1.831e-15 1.675e-15 -14.737 -14.776 -0.039 (0) - [14C]O2 3.810e-16 3.816e-16 -15.419 -15.418 0.001 (0) - CaH[14C]O3+ 3.867e-17 3.547e-17 -16.413 -16.450 -0.037 (0) - H[14C][18O]O2- 3.653e-18 3.342e-18 -17.437 -17.476 -0.039 (0) - H[14C]O[18O]O- 3.653e-18 3.342e-18 -17.437 -17.476 -0.039 (0) - H[14C]O2[18O]- 3.653e-18 3.342e-18 -17.437 -17.476 -0.039 (0) - Ca[14C]O3 2.120e-18 2.123e-18 -17.674 -17.673 0.001 (0) - [14C]O[18O] 1.584e-18 1.587e-18 -17.800 -17.799 0.001 (0) - [14C]O3-2 1.087e-18 7.618e-19 -17.964 -18.118 -0.155 (0) - CaH[14C]O2[18O]+ 7.715e-20 7.077e-20 -19.113 -19.150 -0.037 (0) - CaH[14C][18O]O2+ 7.715e-20 7.077e-20 -19.113 -19.150 -0.037 (0) - CaH[14C]O[18O]O+ 7.715e-20 7.077e-20 -19.113 -19.150 -0.037 (0) - Ca[14C]O2[18O] 1.269e-20 1.271e-20 -19.897 -19.896 0.001 (0) - H[14C][18O]2O- 7.289e-21 6.669e-21 -20.137 -20.176 -0.039 (0) - H[14C][18O]O[18O]- 7.289e-21 6.669e-21 -20.137 -20.176 -0.039 (0) - H[14C]O[18O]2- 7.289e-21 6.669e-21 -20.137 -20.176 -0.039 (0) - [14C]O2[18O]-2 6.509e-21 4.560e-21 -20.187 -20.341 -0.155 (0) +[14C](-4) 1.915e-32 + [14C]H4 1.915e-32 1.918e-32 -31.718 -31.717 0.001 (0) +[14C](4) 2.265e-15 + H[14C]O3- 1.830e-15 1.674e-15 -14.738 -14.776 -0.039 (0) + [14C]O2 3.807e-16 3.814e-16 -15.419 -15.419 0.001 (0) + CaH[14C]O3+ 3.864e-17 3.544e-17 -16.413 -16.450 -0.037 (0) + H[14C]O2[18O]- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) + H[14C]O[18O]O- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) + H[14C][18O]O2- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) + Ca[14C]O3 2.118e-18 2.122e-18 -17.674 -17.673 0.001 (0) + [14C]O[18O] 1.583e-18 1.586e-18 -17.800 -17.800 0.001 (0) + [14C]O3-2 1.087e-18 7.612e-19 -17.964 -18.118 -0.155 (0) + CaH[14C]O2[18O]+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0) + CaH[14C]O[18O]O+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0) + CaH[14C][18O]O2+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0) + Ca[14C]O2[18O] 1.268e-20 1.270e-20 -19.897 -19.896 0.001 (0) + H[14C]O[18O]2- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0) + H[14C][18O]2O- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0) + H[14C][18O]O[18O]- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0) + [14C]O2[18O]-2 6.504e-21 4.556e-21 -20.187 -20.341 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.001e-16 - O[18O] 1.997e-16 2.001e-16 -15.700 -15.699 0.001 (0) - [18O]2 1.992e-19 1.996e-19 -18.701 -18.700 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.136 -68.135 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.137 -71.137 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) -123.27 -126.13 -2.86 [13C]H4 + [13C]H4(g) -18.40 -21.26 -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) -133.73 -136.59 -2.86 [14C]H4 + [14C][18O]2(g) -19.32 -20.82 -1.50 [14C][18O]2 + [14C]H4(g) -28.86 -31.72 -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) -16.41 -18.70 -2.29 [18O]2 + [18O]2(g) -68.85 -71.14 -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] @@ -3514,14 +3514,14 @@ O(0) 1.005e-13 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 + CH4(g) -16.44 -19.30 -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) -36.39 -39.54 -3.15 H2 + H2(g) -10.17 -13.32 -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] + O2(g) -62.84 -65.74 -2.89 O2 + O[18O](g) -65.54 -68.44 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3545,12 +3545,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 19. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -3599,32 +3593,33 @@ Calcite 5.00e-04 Ca[13C][18O]3(s) 4.73e-14 4.73e-14 9.46e-11 Ca[14C]O3(s) 1.77e-16 1.77e-16 3.54e-13 Ca[14C]O2[18O](s) 1.09e-18 1.09e-18 2.18e-15 - Ca[14C]O[18O]2(s) 2.24e-21 2.24e-21 4.47e-18 - Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 + Ca[14C]O[18O]2(s) 2.23e-21 2.23e-21 4.47e-18 + Ca[14C][18O]3(s) 1.53e-24 1.53e-24 3.06e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9944 permil - R(13C) 1.10934e-02 -7.7663 permil - R(14C) 3.57567e-13 30.408 pmc + R(13C) 1.10934e-02 -7.7616 permil + R(14C) 3.57300e-13 30.386 pmc R(18O) H2O(l) 1.99518e-03 -4.9959 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil - R(18O) O2(aq) 1.99518e-03 -4.9959 permil - R(13C) CO2(aq) 1.10140e-02 -14.867 permil - R(14C) CO2(aq) 3.52464e-13 29.974 pmc + R(13C) CO2(aq) 1.10140e-02 -14.863 permil + R(14C) CO2(aq) 3.52201e-13 29.952 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9959 permil - R(13C) HCO3- 1.11098e-02 -6.2967 permil - R(14C) HCO3- 3.58623e-13 30.498 pmc + R(13C) HCO3- 1.11099e-02 -6.292 permil + R(14C) HCO3- 3.58355e-13 30.475 pmc R(18O) CO3-2 1.99518e-03 -4.9959 permil - R(13C) CO3-2 1.10939e-02 -7.7228 permil - R(14C) CO3-2 3.57595e-13 30.411 pmc + R(13C) CO3-2 1.10939e-02 -7.7181 permil + R(14C) CO3-2 3.57328e-13 30.388 pmc + R(13C) CH4(aq) 1.10140e-02 -14.863 permil + R(14C) CH4(aq) 3.52201e-13 29.952 pmc R(18O) Calcite 2.05262e-03 23.65 permil - R(13C) Calcite 1.11318e-02 -4.3286 permil - R(14C) Calcite 3.60045e-13 30.619 pmc + R(13C) Calcite 1.11319e-02 -4.3238 permil + R(14C) Calcite 3.59776e-13 30.596 pmc --------------------------------Isotope Alphas--------------------------------- @@ -3634,14 +3629,15 @@ Calcite 5.00e-04 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 -2.2856e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6324e-09 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-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 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 @@ -3653,52 +3649,52 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.479e-05 6.460e-05 - [14C] 2.088e-15 2.082e-15 + [14C] 2.087e-15 2.081e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.243 Adjusted to redox equilibrium + pe = -1.911 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.828e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 102 (203 overall) + Iterations = 97 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.453 -124.453 0.001 (0) +C(-4) 6.028e-20 + CH4 6.028e-20 6.038e-20 -19.220 -19.219 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -3706,81 +3702,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.891e-40 - H2 2.446e-40 2.450e-40 -39.612 -39.611 0.001 (0) -O(0) 1.387e-13 - O2 6.907e-14 6.919e-14 -13.161 -13.160 0.001 (0) - O[18O] 2.756e-16 2.761e-16 -15.560 -15.559 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.411 -126.411 0.001 (0) +H(0) 9.950e-14 + H2 4.975e-14 4.983e-14 -13.303 -13.303 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.777 -65.777 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.176 -68.176 0.001 (0) +[13C](-4) 6.640e-22 + [13C]H4 6.640e-22 6.651e-22 -21.178 -21.177 0.001 (0) [13C](4) 6.479e-05 H[13C]O3- 5.226e-05 4.781e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0) H[13C]O2[18O]- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039 (0) - H[13C][18O]O2- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039 (0) H[13C]O[18O]O- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039 (0) + H[13C][18O]O2- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.561e-08 4.568e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.108e-08 2.177e-08 -7.508 -7.662 -0.155 (0) + CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.626e-10 3.632e-10 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.906 -136.905 0.001 (0) -[14C](4) 2.088e-15 - H[14C]O3- 1.687e-15 1.543e-15 -14.773 -14.812 -0.039 (0) - [14C]O2 3.510e-16 3.516e-16 -15.455 -15.454 0.001 (0) - CaH[14C]O3+ 3.562e-17 3.268e-17 -16.448 -16.486 -0.037 (0) - H[14C][18O]O2- 3.366e-18 3.079e-18 -17.473 -17.512 -0.039 (0) - H[14C]O[18O]O- 3.366e-18 3.079e-18 -17.473 -17.512 -0.039 (0) - H[14C]O2[18O]- 3.366e-18 3.079e-18 -17.473 -17.512 -0.039 (0) - Ca[14C]O3 1.953e-18 1.956e-18 -17.709 -17.709 0.001 (0) - [14C]O[18O] 1.460e-18 1.462e-18 -17.836 -17.835 0.001 (0) - [14C]O3-2 1.002e-18 7.018e-19 -17.999 -18.154 -0.155 (0) - CaH[14C]O2[18O]+ 7.107e-20 6.520e-20 -19.148 -19.186 -0.037 (0) - CaH[14C][18O]O2+ 7.107e-20 6.520e-20 -19.148 -19.186 -0.037 (0) - CaH[14C]O[18O]O+ 7.107e-20 6.520e-20 -19.148 -19.186 -0.037 (0) - Ca[14C]O2[18O] 1.169e-20 1.171e-20 -19.932 -19.932 0.001 (0) - H[14C][18O]O[18O]- 6.715e-21 6.143e-21 -20.173 -20.212 -0.039 (0) - H[14C]O[18O]2- 6.715e-21 6.143e-21 -20.173 -20.212 -0.039 (0) - H[14C][18O]2O- 6.715e-21 6.143e-21 -20.173 -20.212 -0.039 (0) - [14C]O2[18O]-2 5.996e-21 4.200e-21 -20.222 -20.377 -0.155 (0) +[14C](-4) 2.123e-32 + [14C]H4 2.123e-32 2.127e-32 -31.673 -31.672 0.001 (0) +[14C](4) 2.087e-15 + H[14C]O3- 1.686e-15 1.542e-15 -14.773 -14.812 -0.039 (0) + [14C]O2 3.507e-16 3.513e-16 -15.455 -15.454 0.001 (0) + CaH[14C]O3+ 3.559e-17 3.265e-17 -16.449 -16.486 -0.037 (0) + H[14C]O2[18O]- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) + H[14C]O[18O]O- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) + H[14C][18O]O2- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) + Ca[14C]O3 1.951e-18 1.955e-18 -17.710 -17.709 0.001 (0) + [14C]O[18O] 1.458e-18 1.461e-18 -17.836 -17.835 0.001 (0) + [14C]O3-2 1.001e-18 7.012e-19 -18.000 -18.154 -0.155 (0) + CaH[14C]O2[18O]+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0) + CaH[14C]O[18O]O+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0) + CaH[14C][18O]O2+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0) + Ca[14C]O2[18O] 1.168e-20 1.170e-20 -19.933 -19.932 0.001 (0) + H[14C]O[18O]2- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0) + H[14C][18O]2O- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0) + H[14C][18O]O[18O]- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0) + [14C]O2[18O]-2 5.991e-21 4.197e-21 -20.222 -20.377 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.762e-16 - O[18O] 2.756e-16 2.761e-16 -15.560 -15.559 0.001 (0) - [18O]2 2.750e-19 2.754e-19 -18.561 -18.560 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.176 -68.176 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.177 -71.177 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) -123.55 -126.41 -2.86 [13C]H4 + [13C]H4(g) -18.32 -21.18 -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) -19.35 -20.85 -1.50 [14C][18O]2 - [14C]H4(g) -134.05 -136.91 -2.86 [14C]H4 + [14C]H4(g) -28.81 -31.67 -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) -16.27 -18.56 -2.29 [18O]2 + [18O]2(g) -68.89 -71.18 -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] @@ -3794,14 +3790,14 @@ O(0) 1.387e-13 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) -121.59 -124.45 -2.86 CH4 + CH4(g) -16.36 -19.22 -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) -36.46 -39.61 -3.15 H2 + H2(g) -10.15 -13.30 -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) -10.27 -13.16 -2.89 O2 - O[18O](g) -12.97 -15.86 -2.89 O[18O] + O2(g) -62.88 -65.78 -2.89 O2 + O[18O](g) -65.58 -68.48 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3825,6 +3821,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 20. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -3874,31 +3876,32 @@ Calcite 5.00e-04 Ca[14C]O3(s) 1.63e-16 1.63e-16 3.26e-13 Ca[14C]O2[18O](s) 1.00e-18 1.00e-18 2.01e-15 Ca[14C]O[18O]2(s) 2.06e-21 2.06e-21 4.12e-18 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[14C][18O]3(s) 1.41e-24 1.41e-24 2.82e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9943 permil - R(13C) 1.10990e-02 -7.2655 permil - R(14C) 3.29403e-13 28.013 pmc + R(13C) 1.10990e-02 -7.2611 permil + R(14C) 3.29157e-13 27.992 pmc R(18O) H2O(l) 1.99518e-03 -4.9958 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil - R(18O) O2(aq) 1.99518e-03 -4.9958 permil - R(13C) CO2(aq) 1.10195e-02 -14.37 permil - R(14C) CO2(aq) 3.24701e-13 27.613 pmc + R(13C) CO2(aq) 1.10196e-02 -14.366 permil + R(14C) CO2(aq) 3.24459e-13 27.593 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9958 permil - R(13C) HCO3- 1.11154e-02 -5.7952 permil - R(14C) HCO3- 3.30376e-13 28.096 pmc + R(13C) HCO3- 1.11155e-02 -5.7908 permil + R(14C) HCO3- 3.30129e-13 28.075 pmc R(18O) CO3-2 1.99518e-03 -4.9958 permil - R(13C) CO3-2 1.10995e-02 -7.222 permil - R(14C) CO3-2 3.29428e-13 28.015 pmc + R(13C) CO3-2 1.10995e-02 -7.2176 permil + R(14C) CO3-2 3.29182e-13 27.994 pmc + R(13C) CH4(aq) 1.10196e-02 -14.366 permil + R(14C) CH4(aq) 3.24459e-13 27.593 pmc R(18O) Calcite 2.05262e-03 23.65 permil - R(13C) Calcite 1.11374e-02 -3.826 permil - R(14C) Calcite 3.31686e-13 28.207 pmc + R(13C) Calcite 1.11375e-02 -3.8217 permil + R(14C) Calcite 3.31438e-13 28.186 pmc --------------------------------Isotope Alphas--------------------------------- @@ -3908,14 +3911,15 @@ Calcite 5.00e-04 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 -2.2508e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 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 -1.6444e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7133e-09 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-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.8541e-11 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 @@ -3927,42 +3931,42 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.482e-05 6.463e-05 - [14C] 1.924e-15 1.918e-15 + [14C] 1.922e-15 1.917e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.225 Adjusted to redox equilibrium + pe = -1.943 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.828e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 63 + Iterations = 93 (194 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.313 -124.313 0.001 (0) +C(-4) 1.074e-19 + CH4 1.074e-19 1.076e-19 -18.969 -18.968 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -3970,9 +3974,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -3980,81 +3984,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.302e-40 - H2 2.651e-40 2.655e-40 -39.577 -39.576 0.001 (0) -O(0) 1.181e-13 - O2 5.879e-14 5.889e-14 -13.231 -13.230 0.001 (0) - O[18O] 2.346e-16 2.350e-16 -15.630 -15.629 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.271 -126.270 0.001 (0) +H(0) 1.149e-13 + H2 5.747e-14 5.757e-14 -13.241 -13.240 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.903 -65.902 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.302 -68.301 0.001 (0) +[13C](-4) 1.183e-21 + [13C]H4 1.183e-21 1.185e-21 -20.927 -20.926 0.001 (0) [13C](4) 6.482e-05 H[13C]O3- 5.228e-05 4.783e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) - H[13C][18O]O2- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) H[13C]O2[18O]- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) + H[13C][18O]O2- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.563e-08 4.571e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.109e-08 2.178e-08 -7.507 -7.662 -0.155 (0) - CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.628e-10 3.634e-10 -9.440 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.802 -136.801 0.001 (0) -[14C](4) 1.924e-15 - H[14C]O3- 1.554e-15 1.422e-15 -14.809 -14.847 -0.039 (0) - [14C]O2 3.234e-16 3.239e-16 -15.490 -15.490 0.001 (0) - CaH[14C]O3+ 3.282e-17 3.010e-17 -16.484 -16.521 -0.037 (0) - H[14C][18O]O2- 3.101e-18 2.837e-18 -17.509 -17.547 -0.039 (0) - H[14C]O[18O]O- 3.101e-18 2.837e-18 -17.509 -17.547 -0.039 (0) - H[14C]O2[18O]- 3.101e-18 2.837e-18 -17.509 -17.547 -0.039 (0) - Ca[14C]O3 1.799e-18 1.802e-18 -17.745 -17.744 0.001 (0) - [14C]O[18O] 1.345e-18 1.347e-18 -17.871 -17.871 0.001 (0) - [14C]O3-2 9.228e-19 6.465e-19 -18.035 -18.189 -0.155 (0) - CaH[14C]O2[18O]+ 6.547e-20 6.006e-20 -19.184 -19.221 -0.037 (0) - CaH[14C][18O]O2+ 6.547e-20 6.006e-20 -19.184 -19.221 -0.037 (0) - CaH[14C]O[18O]O+ 6.547e-20 6.006e-20 -19.184 -19.221 -0.037 (0) - Ca[14C]O2[18O] 1.077e-20 1.079e-20 -19.968 -19.967 0.001 (0) - H[14C]O[18O]2- 6.186e-21 5.659e-21 -20.209 -20.247 -0.039 (0) - H[14C][18O]2O- 6.186e-21 5.659e-21 -20.209 -20.247 -0.039 (0) - H[14C][18O]O[18O]- 6.186e-21 5.659e-21 -20.209 -20.247 -0.039 (0) - [14C]O2[18O]-2 5.524e-21 3.870e-21 -20.258 -20.412 -0.155 (0) +[14C](-4) 3.485e-32 + [14C]H4 3.485e-32 3.490e-32 -31.458 -31.457 0.001 (0) +[14C](4) 1.922e-15 + H[14C]O3- 1.553e-15 1.421e-15 -14.809 -14.848 -0.039 (0) + [14C]O2 3.231e-16 3.236e-16 -15.491 -15.490 0.001 (0) + CaH[14C]O3+ 3.279e-17 3.008e-17 -16.484 -16.522 -0.037 (0) + H[14C]O2[18O]- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) + H[14C]O[18O]O- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) + H[14C][18O]O2- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) + Ca[14C]O3 1.798e-18 1.801e-18 -17.745 -17.745 0.001 (0) + [14C]O[18O] 1.344e-18 1.346e-18 -17.872 -17.871 0.001 (0) + [14C]O3-2 9.221e-19 6.460e-19 -18.035 -18.190 -0.155 (0) + CaH[14C]O2[18O]+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0) + CaH[14C]O[18O]O+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0) + CaH[14C][18O]O2+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0) + Ca[14C]O2[18O] 1.076e-20 1.078e-20 -19.968 -19.967 0.001 (0) + H[14C]O[18O]2- 6.181e-21 5.655e-21 -20.209 -20.248 -0.039 (0) + H[14C][18O]2O- 6.181e-21 5.655e-21 -20.209 -20.248 -0.039 (0) + H[14C][18O]O[18O]- 6.181e-21 5.655e-21 -20.209 -20.248 -0.039 (0) + [14C]O2[18O]-2 5.520e-21 3.867e-21 -20.258 -20.413 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.351e-16 - O[18O] 2.346e-16 2.350e-16 -15.630 -15.629 0.001 (0) - [18O]2 2.340e-19 2.344e-19 -18.631 -18.630 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.302 -68.301 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.303 -71.302 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]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) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -133.94 -136.80 -2.86 [14C]H4 + [14C]H4(g) -28.60 -31.46 -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) -16.34 -18.63 -2.29 [18O]2 + [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] @@ -4068,14 +4072,14 @@ O(0) 1.181e-13 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 + 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) -36.43 -39.58 -3.15 H2 + 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) -10.34 -13.23 -2.89 O2 - O[18O](g) -13.04 -15.93 -2.89 O[18O] + O2(g) -63.01 -65.90 -2.89 O2 + O[18O](g) -65.71 -68.60 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4146,8 +4150,8 @@ Calcite 5.00e-04 Ca[13C]O[18O]2(s) 6.92e-11 6.92e-11 1.38e-07 Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.47e-11 Ca[14C]O3(s) 1.50e-16 1.50e-16 3.00e-13 - Ca[14C]O2[18O](s) 9.25e-19 9.25e-19 1.85e-15 - Ca[14C]O[18O]2(s) 1.90e-21 1.90e-21 3.80e-18 + Ca[14C]O2[18O](s) 9.24e-19 9.24e-19 1.85e-15 + Ca[14C]O[18O]2(s) 1.90e-21 1.90e-21 3.79e-18 Ca[14C][18O]3(s) 1.30e-24 1.30e-24 2.60e-21 --------------------------------Isotope Ratios--------------------------------- @@ -4155,24 +4159,25 @@ Calcite 5.00e-04 Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9941 permil - R(13C) 1.11041e-02 -6.804 permil - R(14C) 3.03456e-13 25.807 pmc + R(13C) 1.11042e-02 -6.8 permil + R(14C) 3.03230e-13 25.787 pmc R(18O) H2O(l) 1.99518e-03 -4.9957 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil - R(18O) O2(aq) 1.99518e-03 -4.9957 permil - R(13C) CO2(aq) 1.10247e-02 -13.912 permil - R(14C) CO2(aq) 2.99125e-13 25.438 pmc + R(13C) CO2(aq) 1.10247e-02 -13.908 permil + R(14C) CO2(aq) 2.98902e-13 25.419 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9957 permil - R(13C) HCO3- 1.11206e-02 -5.333 permil - R(14C) HCO3- 3.04353e-13 25.883 pmc + R(13C) HCO3- 1.11206e-02 -5.329 permil + R(14C) HCO3- 3.04125e-13 25.863 pmc R(18O) CO3-2 1.99518e-03 -4.9957 permil - R(13C) CO3-2 1.11046e-02 -6.7605 permil - R(14C) CO3-2 3.03480e-13 25.809 pmc + R(13C) CO3-2 1.11047e-02 -6.7565 permil + R(14C) CO3-2 3.03253e-13 25.789 pmc + R(13C) CH4(aq) 1.10247e-02 -13.908 permil + R(14C) CH4(aq) 2.98902e-13 25.419 pmc R(18O) Calcite 2.05262e-03 23.651 permil - R(13C) Calcite 1.11426e-02 -3.363 permil - R(14C) Calcite 3.05559e-13 25.985 pmc + R(13C) Calcite 1.11426e-02 -3.3589 permil + R(14C) Calcite 3.05331e-13 25.966 pmc --------------------------------Isotope Alphas--------------------------------- @@ -4182,14 +4187,15 @@ Calcite 5.00e-04 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-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 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 -1.7396e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6426e-09 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-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-12 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 @@ -4201,52 +4207,52 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.485e-05 6.466e-05 - [14C] 1.772e-15 1.767e-15 + [14C] 1.771e-15 1.766e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.234 Adjusted to redox equilibrium + pe = -1.923 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.844e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Iterations = 44 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.381 -124.380 0.001 (0) +C(-4) 7.443e-20 + CH4 7.443e-20 7.455e-20 -19.128 -19.128 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -4254,23 +4260,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.099e-40 - H2 2.550e-40 2.554e-40 -39.594 -39.593 0.001 (0) -O(0) 1.276e-13 - O2 6.356e-14 6.366e-14 -13.197 -13.196 0.001 (0) - O[18O] 2.536e-16 2.540e-16 -15.596 -15.595 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.339 -126.338 0.001 (0) +H(0) 1.049e-13 + H2 5.244e-14 5.253e-14 -13.280 -13.280 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.823 -65.823 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.222 -68.222 0.001 (0) +[13C](-4) 8.206e-22 + [13C]H4 8.206e-22 8.219e-22 -21.086 -21.085 0.001 (0) [13C](4) 6.485e-05 - H[13C]O3- 5.231e-05 4.785e-05 -4.281 -4.320 -0.039 (0) + H[13C]O3- 5.231e-05 4.786e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.565e-08 4.573e-08 -7.341 -7.340 0.001 (0) @@ -4279,56 +4285,56 @@ O(0) 1.276e-13 CaH[13C]O[18O]O+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.630e-10 3.636e-10 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.905 -136.904 0.001 (0) -[14C](4) 1.772e-15 - H[14C]O3- 1.432e-15 1.310e-15 -14.844 -14.883 -0.039 (0) - [14C]O2 2.979e-16 2.984e-16 -15.526 -15.525 0.001 (0) - CaH[14C]O3+ 3.023e-17 2.773e-17 -16.520 -16.557 -0.037 (0) - H[14C][18O]O2- 2.856e-18 2.613e-18 -17.544 -17.583 -0.039 (0) - H[14C]O[18O]O- 2.856e-18 2.613e-18 -17.544 -17.583 -0.039 (0) - H[14C]O2[18O]- 2.856e-18 2.613e-18 -17.544 -17.583 -0.039 (0) - Ca[14C]O3 1.657e-18 1.660e-18 -17.781 -17.780 0.001 (0) - [14C]O[18O] 1.239e-18 1.241e-18 -17.907 -17.906 0.001 (0) - [14C]O3-2 8.501e-19 5.956e-19 -18.071 -18.225 -0.155 (0) - CaH[14C]O2[18O]+ 6.032e-20 5.533e-20 -19.220 -19.257 -0.037 (0) - CaH[14C][18O]O2+ 6.032e-20 5.533e-20 -19.220 -19.257 -0.037 (0) - CaH[14C]O[18O]O+ 6.032e-20 5.533e-20 -19.220 -19.257 -0.037 (0) - Ca[14C]O2[18O] 9.919e-21 9.936e-21 -20.004 -20.003 0.001 (0) - H[14C][18O]2O- 5.699e-21 5.214e-21 -20.244 -20.283 -0.039 (0) - H[14C][18O]O[18O]- 5.699e-21 5.214e-21 -20.244 -20.283 -0.039 (0) - H[14C]O[18O]2- 5.699e-21 5.214e-21 -20.244 -20.283 -0.039 (0) - [14C]O2[18O]-2 5.089e-21 3.565e-21 -20.293 -20.448 -0.155 (0) +[14C](-4) 2.225e-32 + [14C]H4 2.225e-32 2.228e-32 -31.653 -31.652 0.001 (0) +[14C](4) 1.771e-15 + H[14C]O3- 1.431e-15 1.309e-15 -14.845 -14.883 -0.039 (0) + [14C]O2 2.977e-16 2.981e-16 -15.526 -15.526 0.001 (0) + CaH[14C]O3+ 3.021e-17 2.771e-17 -16.520 -16.557 -0.037 (0) + H[14C]O2[18O]- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) + H[14C]O[18O]O- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) + H[14C][18O]O2- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) + Ca[14C]O3 1.656e-18 1.659e-18 -17.781 -17.780 0.001 (0) + [14C]O[18O] 1.238e-18 1.240e-18 -17.907 -17.907 0.001 (0) + [14C]O3-2 8.495e-19 5.951e-19 -18.071 -18.225 -0.155 (0) + CaH[14C]O2[18O]+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0) + CaH[14C]O[18O]O+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0) + CaH[14C][18O]O2+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0) + Ca[14C]O2[18O] 9.912e-21 9.928e-21 -20.004 -20.003 0.001 (0) + H[14C]O[18O]2- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0) + H[14C][18O]2O- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0) + H[14C][18O]O[18O]- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0) + [14C]O2[18O]-2 5.085e-21 3.562e-21 -20.294 -20.448 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.541e-16 - O[18O] 2.536e-16 2.540e-16 -15.596 -15.595 0.001 (0) - [18O]2 2.530e-19 2.534e-19 -18.597 -18.596 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.222 -68.222 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.223 -71.223 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) -123.48 -126.34 -2.86 [13C]H4 + [13C]H4(g) -18.23 -21.09 -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) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -134.04 -136.90 -2.86 [14C]H4 + [14C]H4(g) -28.79 -31.65 -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) -16.31 -18.60 -2.29 [18O]2 + [18O]2(g) -68.93 -71.22 -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] @@ -4342,14 +4348,14 @@ O(0) 1.276e-13 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) -121.52 -124.38 -2.86 CH4 + CH4(g) -16.27 -19.13 -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) -36.44 -39.59 -3.15 H2 + 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) -10.30 -13.20 -2.89 O2 - O[18O](g) -13.00 -15.90 -2.89 O[18O] + O2(g) -62.93 -65.82 -2.89 O2 + O[18O](g) -65.63 -68.52 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4425,34 +4431,35 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.37e-08 3.37e-08 6.75e-05 Ca[13C]O[18O]2(s) 6.92e-11 6.92e-11 1.38e-07 Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.48e-11 - Ca[14C]O3(s) 1.38e-16 1.38e-16 2.77e-13 - Ca[14C]O2[18O](s) 8.52e-19 8.52e-19 1.70e-15 - Ca[14C]O[18O]2(s) 1.75e-21 1.75e-21 3.50e-18 - Ca[14C][18O]3(s) 1.20e-24 1.20e-24 2.39e-21 + Ca[14C]O3(s) 1.38e-16 1.38e-16 2.76e-13 + Ca[14C]O2[18O](s) 8.51e-19 8.51e-19 1.70e-15 + Ca[14C]O[18O]2(s) 1.75e-21 1.75e-21 3.49e-18 + Ca[14C][18O]3(s) 1.20e-24 1.19e-24 2.39e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.994 permil - R(13C) 1.11089e-02 -6.3788 permil - R(14C) 2.79554e-13 23.774 pmc + R(13C) 1.11089e-02 -6.3751 permil + R(14C) 2.79345e-13 23.756 pmc R(18O) H2O(l) 1.99518e-03 -4.9955 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil - R(18O) O2(aq) 1.99518e-03 -4.9955 permil - R(13C) CO2(aq) 1.10294e-02 -13.49 permil - R(14C) CO2(aq) 2.75564e-13 23.435 pmc + R(13C) CO2(aq) 1.10294e-02 -13.486 permil + R(14C) CO2(aq) 2.75358e-13 23.417 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9955 permil - R(13C) HCO3- 1.11253e-02 -4.9072 permil - R(14C) HCO3- 2.80379e-13 23.844 pmc + R(13C) HCO3- 1.11254e-02 -4.9035 permil + R(14C) HCO3- 2.80170e-13 23.826 pmc R(18O) CO3-2 1.99518e-03 -4.9955 permil - R(13C) CO3-2 1.11094e-02 -6.3352 permil - R(14C) CO3-2 2.79575e-13 23.776 pmc + R(13C) CO3-2 1.11094e-02 -6.3315 permil + R(14C) CO3-2 2.79366e-13 23.758 pmc + R(13C) CH4(aq) 1.10294e-02 -13.486 permil + R(14C) CH4(aq) 2.75358e-13 23.417 pmc R(18O) Calcite 2.05262e-03 23.651 permil - R(13C) Calcite 1.11474e-02 -2.9362 permil - R(14C) Calcite 2.81491e-13 23.939 pmc + R(13C) Calcite 1.11474e-02 -2.9325 permil + R(14C) Calcite 2.81281e-13 23.921 pmc --------------------------------Isotope Alphas--------------------------------- @@ -4462,14 +4469,15 @@ Calcite 5.00e-04 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-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 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 -1.69e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6652e-09 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-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-12 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 @@ -4481,42 +4489,42 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.488e-05 6.469e-05 - [14C] 1.633e-15 1.628e-15 + [14C] 1.631e-15 1.627e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.241 Adjusted to redox equilibrium + pe = -1.837 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.844e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 35 (136 overall) + Iterations = 90 (191 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.436 -124.435 0.001 (0) +C(-4) 1.531e-20 + CH4 1.531e-20 1.533e-20 -19.815 -19.814 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -4524,9 +4532,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -4534,81 +4542,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.940e-40 - H2 2.470e-40 2.474e-40 -39.607 -39.607 0.001 (0) -O(0) 1.360e-13 - O2 6.772e-14 6.783e-14 -13.169 -13.169 0.001 (0) - O[18O] 2.702e-16 2.707e-16 -15.568 -15.568 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.394 -126.393 0.001 (0) +H(0) 7.063e-14 + H2 3.531e-14 3.537e-14 -13.452 -13.451 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.480 -65.479 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.879 -67.878 0.001 (0) +[13C](-4) 1.688e-22 + [13C]H4 1.688e-22 1.691e-22 -21.773 -21.772 0.001 (0) [13C](4) 6.488e-05 H[13C]O3- 5.233e-05 4.788e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) H[13C]O2[18O]- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.567e-08 4.575e-08 -7.340 -7.340 0.001 (0) [13C]O3-2 3.112e-08 2.180e-08 -7.507 -7.662 -0.155 (0) + CaH[13C]O2[18O]+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.631e-10 3.637e-10 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.996 -136.995 0.001 (0) -[14C](4) 1.633e-15 - H[14C]O3- 1.319e-15 1.207e-15 -14.880 -14.918 -0.039 (0) - [14C]O2 2.744e-16 2.749e-16 -15.562 -15.561 0.001 (0) - CaH[14C]O3+ 2.785e-17 2.555e-17 -16.555 -16.593 -0.037 (0) - H[14C][18O]O2- 2.631e-18 2.407e-18 -17.580 -17.618 -0.039 (0) - H[14C]O[18O]O- 2.631e-18 2.407e-18 -17.580 -17.618 -0.039 (0) - H[14C]O2[18O]- 2.631e-18 2.407e-18 -17.580 -17.618 -0.039 (0) - Ca[14C]O3 1.527e-18 1.529e-18 -17.816 -17.816 0.001 (0) - [14C]O[18O] 1.141e-18 1.143e-18 -17.943 -17.942 0.001 (0) - [14C]O3-2 7.832e-19 5.486e-19 -18.106 -18.261 -0.155 (0) - CaH[14C]O2[18O]+ 5.556e-20 5.097e-20 -19.255 -19.293 -0.037 (0) - CaH[14C][18O]O2+ 5.556e-20 5.097e-20 -19.255 -19.293 -0.037 (0) - CaH[14C]O[18O]O+ 5.556e-20 5.097e-20 -19.255 -19.293 -0.037 (0) - Ca[14C]O2[18O] 9.138e-21 9.153e-21 -20.039 -20.038 0.001 (0) - H[14C][18O]O[18O]- 5.250e-21 4.803e-21 -20.280 -20.318 -0.039 (0) - H[14C]O[18O]2- 5.250e-21 4.803e-21 -20.280 -20.318 -0.039 (0) - H[14C][18O]2O- 5.250e-21 4.803e-21 -20.280 -20.318 -0.039 (0) - [14C]O2[18O]-2 4.688e-21 3.284e-21 -20.329 -20.484 -0.155 (0) +[14C](-4) 4.215e-33 + [14C]H4 4.215e-33 4.222e-33 -32.375 -32.374 0.001 (0) +[14C](4) 1.631e-15 + H[14C]O3- 1.318e-15 1.206e-15 -14.880 -14.919 -0.039 (0) + [14C]O2 2.742e-16 2.747e-16 -15.562 -15.561 0.001 (0) + CaH[14C]O3+ 2.783e-17 2.553e-17 -16.556 -16.593 -0.037 (0) + H[14C]O2[18O]- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) + H[14C]O[18O]O- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) + H[14C][18O]O2- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) + Ca[14C]O3 1.526e-18 1.528e-18 -17.817 -17.816 0.001 (0) + [14C]O[18O] 1.140e-18 1.142e-18 -17.943 -17.942 0.001 (0) + [14C]O3-2 7.826e-19 5.482e-19 -18.106 -18.261 -0.155 (0) + CaH[14C]O2[18O]+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0) + CaH[14C]O[18O]O+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0) + CaH[14C][18O]O2+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0) + Ca[14C]O2[18O] 9.131e-21 9.146e-21 -20.039 -20.039 0.001 (0) + H[14C]O[18O]2- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0) + H[14C][18O]2O- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0) + H[14C][18O]O[18O]- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0) + [14C]O2[18O]-2 4.684e-21 3.282e-21 -20.329 -20.484 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.708e-16 - O[18O] 2.702e-16 2.707e-16 -15.568 -15.568 0.001 (0) - [18O]2 2.696e-19 2.700e-19 -18.569 -18.569 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.879 -67.878 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.880 -70.879 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) -123.53 -126.39 -2.86 [13C]H4 + [13C]H4(g) -18.91 -21.77 -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) -19.46 -20.96 -1.50 [14C][18O]2 - [14C]H4(g) -134.14 -137.00 -2.86 [14C]H4 + [14C]H4(g) -29.51 -32.37 -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) -16.28 -18.57 -2.29 [18O]2 + [18O]2(g) -68.59 -70.88 -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] @@ -4622,14 +4630,14 @@ O(0) 1.360e-13 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 + CH4(g) -16.95 -19.81 -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) -36.46 -39.61 -3.15 H2 + 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) -10.28 -13.17 -2.89 O2 - O[18O](g) -12.98 -15.87 -2.89 O[18O] + O2(g) -62.59 -65.48 -2.89 O2 + O[18O](g) -65.29 -68.18 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4700,7 +4708,7 @@ Calcite 5.00e-04 Ca[13C]O[18O]2(s) 6.93e-11 6.93e-11 1.39e-07 Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.48e-11 Ca[14C]O3(s) 1.27e-16 1.27e-16 2.55e-13 - Ca[14C]O2[18O](s) 7.85e-19 7.85e-19 1.57e-15 + Ca[14C]O2[18O](s) 7.84e-19 7.84e-19 1.57e-15 Ca[14C]O[18O]2(s) 1.61e-21 1.61e-21 3.22e-18 Ca[14C][18O]3(s) 1.10e-24 1.10e-24 2.20e-21 @@ -4709,24 +4717,25 @@ Calcite 5.00e-04 Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9939 permil - R(13C) 1.11133e-02 -5.9869 permil - R(14C) 2.57534e-13 21.901 pmc + R(13C) 1.11133e-02 -5.9835 permil + R(14C) 2.57341e-13 21.885 pmc R(18O) H2O(l) 1.99518e-03 -4.9954 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil - R(18O) O2(aq) 1.99518e-03 -4.9954 permil - R(13C) CO2(aq) 1.10337e-02 -13.101 permil - R(14C) CO2(aq) 2.53858e-13 21.589 pmc + R(13C) CO2(aq) 1.10338e-02 -13.097 permil + R(14C) CO2(aq) 2.53668e-13 21.573 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9954 permil - R(13C) HCO3- 1.11297e-02 -4.5147 permil - R(14C) HCO3- 2.58294e-13 21.966 pmc + R(13C) HCO3- 1.11298e-02 -4.5113 permil + R(14C) HCO3- 2.58101e-13 21.949 pmc R(18O) CO3-2 1.99518e-03 -4.9954 permil - R(13C) CO3-2 1.11138e-02 -5.9433 permil - R(14C) CO3-2 2.57554e-13 21.903 pmc + R(13C) CO3-2 1.11138e-02 -5.9399 permil + R(14C) CO3-2 2.57361e-13 21.887 pmc + R(13C) CH4(aq) 1.10338e-02 -13.097 permil + R(14C) CH4(aq) 2.53668e-13 21.573 pmc R(18O) Calcite 2.05262e-03 23.651 permil - R(13C) Calcite 1.11518e-02 -2.543 permil - R(14C) Calcite 2.59319e-13 22.053 pmc + R(13C) Calcite 1.11518e-02 -2.5396 permil + R(14C) Calcite 2.59125e-13 22.037 pmc --------------------------------Isotope Alphas--------------------------------- @@ -4736,14 +4745,15 @@ Calcite 5.00e-04 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 -2.253e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 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 -1.5685e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6596e-09 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-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.7756e-12 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 @@ -4755,52 +4765,52 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.490e-05 6.471e-05 - [14C] 1.504e-15 1.500e-15 + [14C] 1.503e-15 1.499e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.231 Adjusted to redox equilibrium + pe = -1.891 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.843e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 45 + Iterations = 94 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.361 -124.360 0.001 (0) +C(-4) 4.135e-20 + CH4 4.135e-20 4.142e-20 -19.384 -19.383 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -4808,81 +4818,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.158e-40 - H2 2.579e-40 2.583e-40 -39.589 -39.588 0.001 (0) -O(0) 1.247e-13 - O2 6.211e-14 6.221e-14 -13.207 -13.206 0.001 (0) - O[18O] 2.478e-16 2.482e-16 -15.606 -15.605 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.318 -126.318 0.001 (0) +H(0) 9.055e-14 + H2 4.527e-14 4.535e-14 -13.344 -13.343 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.696 -65.695 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.095 -68.094 0.001 (0) +[13C](-4) 4.563e-22 + [13C]H4 4.563e-22 4.570e-22 -21.341 -21.340 0.001 (0) [13C](4) 6.490e-05 H[13C]O3- 5.235e-05 4.789e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.956 -5.994 -0.037 (0) - H[13C][18O]O2- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.569e-08 4.577e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.113e-08 2.181e-08 -7.507 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.633e-10 3.639e-10 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.956 -136.956 0.001 (0) -[14C](4) 1.504e-15 - H[14C]O3- 1.215e-15 1.112e-15 -14.915 -14.954 -0.039 (0) - [14C]O2 2.528e-16 2.532e-16 -15.597 -15.597 0.001 (0) - CaH[14C]O3+ 2.566e-17 2.353e-17 -16.591 -16.628 -0.037 (0) - H[14C][18O]O2- 2.424e-18 2.218e-18 -17.615 -17.654 -0.039 (0) - H[14C]O[18O]O- 2.424e-18 2.218e-18 -17.615 -17.654 -0.039 (0) - H[14C]O2[18O]- 2.424e-18 2.218e-18 -17.615 -17.654 -0.039 (0) - Ca[14C]O3 1.406e-18 1.409e-18 -17.852 -17.851 0.001 (0) - [14C]O[18O] 1.051e-18 1.053e-18 -17.978 -17.978 0.001 (0) - [14C]O3-2 7.215e-19 5.054e-19 -18.142 -18.296 -0.155 (0) - CaH[14C]O2[18O]+ 5.119e-20 4.696e-20 -19.291 -19.328 -0.037 (0) - CaH[14C][18O]O2+ 5.119e-20 4.696e-20 -19.291 -19.328 -0.037 (0) - CaH[14C]O[18O]O+ 5.119e-20 4.696e-20 -19.291 -19.328 -0.037 (0) - Ca[14C]O2[18O] 8.418e-21 8.432e-21 -20.075 -20.074 0.001 (0) - H[14C]O[18O]2- 4.836e-21 4.425e-21 -20.315 -20.354 -0.039 (0) - H[14C][18O]2O- 4.836e-21 4.425e-21 -20.315 -20.354 -0.039 (0) - H[14C][18O]O[18O]- 4.836e-21 4.425e-21 -20.315 -20.354 -0.039 (0) - [14C]O2[18O]-2 4.318e-21 3.025e-21 -20.365 -20.519 -0.155 (0) +[14C](-4) 1.049e-32 + [14C]H4 1.049e-32 1.051e-32 -31.979 -31.979 0.001 (0) +[14C](4) 1.503e-15 + H[14C]O3- 1.214e-15 1.111e-15 -14.916 -14.954 -0.039 (0) + [14C]O2 2.526e-16 2.530e-16 -15.598 -15.597 0.001 (0) + CaH[14C]O3+ 2.564e-17 2.352e-17 -16.591 -16.629 -0.037 (0) + H[14C]O2[18O]- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) + H[14C]O[18O]O- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) + H[14C][18O]O2- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) + Ca[14C]O3 1.405e-18 1.408e-18 -17.852 -17.851 0.001 (0) + [14C]O[18O] 1.050e-18 1.052e-18 -17.979 -17.978 0.001 (0) + [14C]O3-2 7.209e-19 5.051e-19 -18.142 -18.297 -0.155 (0) + CaH[14C]O2[18O]+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0) + CaH[14C]O[18O]O+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0) + CaH[14C][18O]O2+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0) + Ca[14C]O2[18O] 8.412e-21 8.426e-21 -20.075 -20.074 0.001 (0) + H[14C]O[18O]2- 4.833e-21 4.421e-21 -20.316 -20.354 -0.039 (0) + H[14C][18O]2O- 4.833e-21 4.421e-21 -20.316 -20.354 -0.039 (0) + H[14C][18O]O[18O]- 4.833e-21 4.421e-21 -20.316 -20.354 -0.039 (0) + [14C]O2[18O]-2 4.315e-21 3.023e-21 -20.365 -20.520 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.483e-16 - O[18O] 2.478e-16 2.482e-16 -15.606 -15.605 0.001 (0) - [18O]2 2.472e-19 2.476e-19 -18.607 -18.606 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.095 -68.094 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.096 -71.095 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]H4(g) -18.48 -21.34 -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) -19.49 -21.00 -1.50 [14C][18O]2 - [14C]H4(g) -134.10 -136.96 -2.86 [14C]H4 + [14C]H4(g) -29.12 -31.98 -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) -16.32 -18.61 -2.29 [18O]2 + [18O]2(g) -68.80 -71.09 -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] @@ -4896,14 +4906,14 @@ O(0) 1.247e-13 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 + CH4(g) -16.52 -19.38 -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) -36.44 -39.59 -3.15 H2 + H2(g) -10.19 -13.34 -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) -10.31 -13.21 -2.89 O2 - O[18O](g) -13.01 -15.91 -2.89 O[18O] + O2(g) -62.80 -65.69 -2.89 O2 + O[18O](g) -65.50 -68.39 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4980,33 +4990,34 @@ Calcite 5.00e-04 Ca[13C]O[18O]2(s) 6.93e-11 6.93e-11 1.39e-07 Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.48e-11 Ca[14C]O3(s) 1.17e-16 1.17e-16 2.35e-13 - Ca[14C]O2[18O](s) 1.00e-27 0.00e+00 2.00e-24 + Ca[14C]O2[18O](s) 7.22e-19 7.22e-19 1.44e-15 Ca[14C]O[18O]2(s) 1.48e-21 1.48e-21 2.97e-18 - Ca[14C][18O]3(s) 1.02e-24 1.01e-24 2.03e-21 + Ca[14C][18O]3(s) 1.01e-24 1.01e-24 2.03e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9937 permil - R(13C) 1.11173e-02 -5.6258 permil - R(14C) 2.37363e-13 20.186 pmc + R(13C) 1.11173e-02 -5.6227 permil + R(14C) 2.37071e-13 20.161 pmc R(18O) H2O(l) 1.99518e-03 -4.9952 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil - R(18O) O2(aq) 1.99518e-03 -4.9952 permil - R(13C) CO2(aq) 1.10377e-02 -12.742 permil - R(14C) CO2(aq) 2.33975e-13 19.898 pmc + R(13C) CO2(aq) 1.10378e-02 -12.739 permil + R(14C) CO2(aq) 2.33687e-13 19.873 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9952 permil - R(13C) HCO3- 1.11338e-02 -4.1531 permil - R(14C) HCO3- 2.38064e-13 20.245 pmc + R(13C) HCO3- 1.11338e-02 -4.15 permil + R(14C) HCO3- 2.37771e-13 20.221 pmc R(18O) CO3-2 1.99518e-03 -4.9952 permil - R(13C) CO3-2 1.11178e-02 -5.5822 permil - R(14C) CO3-2 2.37381e-13 20.187 pmc + R(13C) CO3-2 1.11178e-02 -5.5791 permil + R(14C) CO3-2 2.37089e-13 20.163 pmc + R(13C) CH4(aq) 1.10378e-02 -12.739 permil + R(14C) CH4(aq) 2.33687e-13 19.873 pmc R(18O) Calcite 2.05262e-03 23.651 permil - R(13C) Calcite 1.11558e-02 -2.1807 permil - R(14C) Calcite 2.37545e-13 20.201 pmc + R(13C) Calcite 1.11559e-02 -2.1775 permil + R(14C) Calcite 2.38714e-13 20.301 pmc --------------------------------Isotope Alphas--------------------------------- @@ -5016,17 +5027,18 @@ Calcite 5.00e-04 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 -2.2684e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 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 -1.7022e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7513e-09 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-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 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) 1.0153 15.143 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ @@ -5035,41 +5047,41 @@ Alpha 14C Calcite/CO2(aq) 1.0153 15.143 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.493e-05 6.474e-05 - [14C] 1.386e-15 1.382e-15 + [14C] 1.385e-15 1.380e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.228 Adjusted to redox equilibrium + pe = -1.767 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.843e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 36 (137 overall) + Iterations = 98 (199 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.338 -124.337 0.001 (0) +C(-4) 4.221e-21 + CH4 4.221e-21 4.228e-21 -20.375 -20.374 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -5078,9 +5090,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -5088,23 +5100,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.227e-40 - H2 2.613e-40 2.618e-40 -39.583 -39.582 0.001 (0) -O(0) 1.215e-13 - O2 6.049e-14 6.059e-14 -13.218 -13.218 0.001 (0) - O[18O] 2.414e-16 2.418e-16 -15.617 -15.617 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.295 -126.294 0.001 (0) +H(0) 5.118e-14 + H2 2.559e-14 2.563e-14 -13.592 -13.591 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.200 -65.199 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.599 -67.598 0.001 (0) +[13C](-4) 4.659e-23 + [13C]H4 4.659e-23 4.667e-23 -22.332 -22.331 0.001 (0) [13C](4) 6.493e-05 H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.571e-08 4.578e-08 -7.340 -7.339 0.001 (0) @@ -5113,56 +5125,56 @@ O(0) 1.215e-13 CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.634e-10 3.640e-10 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.969 -136.968 0.001 (0) -[14C](4) 1.386e-15 - H[14C]O3- 1.120e-15 1.024e-15 -14.951 -14.990 -0.039 (0) - [14C]O2 2.330e-16 2.334e-16 -15.633 -15.632 0.001 (0) - CaH[14C]O3+ 2.365e-17 2.169e-17 -16.626 -16.664 -0.037 (0) - H[14C][18O]O2- 2.234e-18 2.044e-18 -17.651 -17.690 -0.039 (0) - H[14C]O[18O]O- 2.234e-18 2.044e-18 -17.651 -17.690 -0.039 (0) - H[14C]O2[18O]- 2.234e-18 2.044e-18 -17.651 -17.690 -0.039 (0) - Ca[14C]O3 1.296e-18 1.298e-18 -17.887 -17.887 0.001 (0) - [14C]O[18O] 9.689e-19 9.705e-19 -18.014 -18.013 0.001 (0) - [14C]O3-2 6.650e-19 4.658e-19 -18.177 -18.332 -0.155 (0) - CaH[14C]O2[18O]+ 4.718e-20 4.328e-20 -19.326 -19.364 -0.037 (0) - CaH[14C][18O]O2+ 4.718e-20 4.328e-20 -19.326 -19.364 -0.037 (0) - CaH[14C]O[18O]O+ 4.718e-20 4.328e-20 -19.326 -19.364 -0.037 (0) - Ca[14C]O2[18O] 7.759e-21 7.772e-21 -20.110 -20.109 0.001 (0) - H[14C][18O]2O- 4.458e-21 4.078e-21 -20.351 -20.390 -0.039 (0) - H[14C][18O]O[18O]- 4.458e-21 4.078e-21 -20.351 -20.390 -0.039 (0) - H[14C]O[18O]2- 4.458e-21 4.078e-21 -20.351 -20.390 -0.039 (0) - [14C]O2[18O]-2 3.980e-21 2.788e-21 -20.400 -20.555 -0.155 (0) +[14C](-4) 9.864e-34 + [14C]H4 9.864e-34 9.880e-34 -33.006 -33.005 0.001 (0) +[14C](4) 1.385e-15 + H[14C]O3- 1.118e-15 1.023e-15 -14.951 -14.990 -0.039 (0) + [14C]O2 2.327e-16 2.331e-16 -15.633 -15.632 0.001 (0) + CaH[14C]O3+ 2.362e-17 2.166e-17 -16.627 -16.664 -0.037 (0) + H[14C]O2[18O]- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) + H[14C]O[18O]O- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) + H[14C][18O]O2- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) + Ca[14C]O3 1.295e-18 1.297e-18 -17.888 -17.887 0.001 (0) + [14C]O[18O] 9.677e-19 9.693e-19 -18.014 -18.014 0.001 (0) + [14C]O3-2 6.641e-19 4.653e-19 -18.178 -18.332 -0.155 (0) + CaH[14C]O2[18O]+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0) + CaH[14C]O[18O]O+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0) + CaH[14C][18O]O2+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0) + Ca[14C]O2[18O] 7.749e-21 7.762e-21 -20.111 -20.110 0.001 (0) + H[14C]O[18O]2- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0) + H[14C][18O]2O- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0) + H[14C][18O]O[18O]- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0) + [14C]O2[18O]-2 3.975e-21 2.785e-21 -20.401 -20.555 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.418e-16 - O[18O] 2.414e-16 2.418e-16 -15.617 -15.617 0.001 (0) - [18O]2 2.408e-19 2.412e-19 -18.618 -18.618 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.599 -67.598 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.600 -70.599 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) -123.43 -126.29 -2.86 [13C]H4 + [13C]H4(g) -19.47 -22.33 -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) -19.53 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -134.11 -136.97 -2.86 [14C]H4 + [14C]H4(g) -30.15 -33.01 -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) -16.33 -18.62 -2.29 [18O]2 + [14C]O[18O](g) -16.55 -18.33 -1.79 [14C]O[18O] + [18O]2(g) -68.31 -70.60 -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] @@ -5176,14 +5188,14 @@ O(0) 1.215e-13 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) -121.48 -124.34 -2.86 CH4 + CH4(g) -17.51 -20.37 -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) -36.43 -39.58 -3.15 H2 + H2(g) -10.44 -13.59 -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) -10.33 -13.22 -2.89 O2 - O[18O](g) -13.03 -15.92 -2.89 O[18O] + O2(g) -62.31 -65.20 -2.89 O2 + O[18O](g) -65.01 -67.90 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5207,12 +5219,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 25. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -5261,32 +5267,33 @@ Calcite 5.00e-04 Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.49e-11 Ca[14C]O3(s) 1.08e-16 1.08e-16 2.16e-13 Ca[14C]O2[18O](s) 6.66e-19 6.66e-19 1.33e-15 - Ca[14C]O[18O]2(s) 1.37e-21 1.37e-21 2.74e-18 - Ca[14C][18O]3(s) 9.36e-25 9.35e-25 1.87e-21 + Ca[14C]O[18O]2(s) 1.37e-21 1.37e-21 2.73e-18 + Ca[14C][18O]3(s) 9.35e-25 9.34e-25 1.87e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9936 permil - R(13C) 1.11210e-02 -5.2931 permil - R(14C) 2.18666e-13 18.596 pmc + R(13C) 1.11211e-02 -5.2902 permil + R(14C) 2.18397e-13 18.573 pmc R(18O) H2O(l) 1.99518e-03 -4.9951 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil - R(18O) O2(aq) 1.99518e-03 -4.9951 permil - R(13C) CO2(aq) 1.10414e-02 -12.412 permil - R(14C) CO2(aq) 2.15545e-13 18.33 pmc + R(13C) CO2(aq) 1.10415e-02 -12.409 permil + R(14C) CO2(aq) 2.15280e-13 18.308 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9951 permil - R(13C) HCO3- 1.11375e-02 -3.8199 permil - R(14C) HCO3- 2.19312e-13 18.651 pmc + R(13C) HCO3- 1.11375e-02 -3.817 permil + R(14C) HCO3- 2.19042e-13 18.628 pmc R(18O) CO3-2 1.99518e-03 -4.9951 permil - R(13C) CO3-2 1.11215e-02 -5.2495 permil - R(14C) CO3-2 2.18683e-13 18.597 pmc + R(13C) CO3-2 1.11215e-02 -5.2466 permil + R(14C) CO3-2 2.18414e-13 18.574 pmc + R(13C) CH4(aq) 1.10415e-02 -12.409 permil + R(14C) CH4(aq) 2.15280e-13 18.308 pmc R(18O) Calcite 2.05263e-03 23.651 permil - R(13C) Calcite 1.11596e-02 -1.8468 permil - R(14C) Calcite 2.20181e-13 18.725 pmc + R(13C) Calcite 1.11596e-02 -1.8439 permil + R(14C) Calcite 2.19911e-13 18.702 pmc --------------------------------Isotope Alphas--------------------------------- @@ -5296,14 +5303,15 @@ Calcite 5.00e-04 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-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 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 -1.7135e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6316e-09 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 -6.1062e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.2172e-12 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 @@ -5315,52 +5323,52 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.495e-05 6.476e-05 - [14C] 1.277e-15 1.273e-15 + [14C] 1.275e-15 1.272e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.227 Adjusted to redox equilibrium + pe = -1.633 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.844e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 38 (139 overall) + Iterations = 77 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.328 -124.328 0.001 (0) +C(-4) 3.551e-22 + CH4 3.551e-22 3.556e-22 -21.450 -21.449 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -5368,81 +5376,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.257e-40 - H2 2.628e-40 2.633e-40 -39.580 -39.580 0.001 (0) -O(0) 1.201e-13 - O2 5.981e-14 5.991e-14 -13.223 -13.223 0.001 (0) - O[18O] 2.387e-16 2.390e-16 -15.622 -15.622 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.285 -126.285 0.001 (0) +H(0) 2.756e-14 + H2 1.378e-14 1.380e-14 -13.861 -13.860 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.663 -64.662 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.062 -67.061 0.001 (0) +[13C](-4) 3.920e-24 + [13C]H4 3.920e-24 3.927e-24 -23.407 -23.406 0.001 (0) [13C](4) 6.495e-05 H[13C]O3- 5.239e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) H[13C]O2[18O]- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.572e-08 4.580e-08 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.115e-08 2.182e-08 -7.506 -7.661 -0.155 (0) + [13C]O3-2 3.115e-08 2.183e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.995 -136.994 0.001 (0) -[14C](4) 1.277e-15 - H[14C]O3- 1.032e-15 9.437e-16 -14.987 -15.025 -0.039 (0) - [14C]O2 2.146e-16 2.150e-16 -15.668 -15.668 0.001 (0) - CaH[14C]O3+ 2.178e-17 1.998e-17 -16.662 -16.699 -0.037 (0) - H[14C][18O]O2- 2.058e-18 1.883e-18 -17.687 -17.725 -0.039 (0) - H[14C]O[18O]O- 2.058e-18 1.883e-18 -17.687 -17.725 -0.039 (0) - H[14C]O2[18O]- 2.058e-18 1.883e-18 -17.687 -17.725 -0.039 (0) - Ca[14C]O3 1.194e-18 1.196e-18 -17.923 -17.922 0.001 (0) - [14C]O[18O] 8.926e-19 8.940e-19 -18.049 -18.049 0.001 (0) - [14C]O3-2 6.126e-19 4.291e-19 -18.213 -18.367 -0.155 (0) - CaH[14C]O2[18O]+ 4.346e-20 3.987e-20 -19.362 -19.399 -0.037 (0) - CaH[14C][18O]O2+ 4.346e-20 3.987e-20 -19.362 -19.399 -0.037 (0) - CaH[14C]O[18O]O+ 4.346e-20 3.987e-20 -19.362 -19.399 -0.037 (0) - Ca[14C]O2[18O] 7.148e-21 7.159e-21 -20.146 -20.145 0.001 (0) - H[14C][18O]O[18O]- 4.106e-21 3.757e-21 -20.387 -20.425 -0.039 (0) - H[14C]O[18O]2- 4.106e-21 3.757e-21 -20.387 -20.425 -0.039 (0) - H[14C][18O]2O- 4.106e-21 3.757e-21 -20.387 -20.425 -0.039 (0) - [14C]O2[18O]-2 3.667e-21 2.569e-21 -20.436 -20.590 -0.155 (0) +[14C](-4) 7.644e-35 + [14C]H4 7.644e-35 7.656e-35 -34.117 -34.116 0.001 (0) +[14C](4) 1.275e-15 + H[14C]O3- 1.030e-15 9.426e-16 -14.987 -15.026 -0.039 (0) + [14C]O2 2.144e-16 2.147e-16 -15.669 -15.668 0.001 (0) + CaH[14C]O3+ 2.176e-17 1.996e-17 -16.662 -16.700 -0.037 (0) + H[14C]O2[18O]- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) + H[14C]O[18O]O- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) + H[14C][18O]O2- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) + Ca[14C]O3 1.193e-18 1.195e-18 -17.923 -17.923 0.001 (0) + [14C]O[18O] 8.915e-19 8.929e-19 -18.050 -18.049 0.001 (0) + [14C]O3-2 6.118e-19 4.286e-19 -18.213 -18.368 -0.155 (0) + CaH[14C]O2[18O]+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0) + CaH[14C]O[18O]O+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0) + CaH[14C][18O]O2+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0) + Ca[14C]O2[18O] 7.139e-21 7.151e-21 -20.146 -20.146 0.001 (0) + H[14C]O[18O]2- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0) + H[14C][18O]2O- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0) + H[14C][18O]O[18O]- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0) + [14C]O2[18O]-2 3.662e-21 2.566e-21 -20.436 -20.591 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.391e-16 - O[18O] 2.387e-16 2.390e-16 -15.622 -15.622 0.001 (0) - [18O]2 2.381e-19 2.385e-19 -18.623 -18.623 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.062 -67.061 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.063 -70.062 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) -123.42 -126.28 -2.86 [13C]H4 + [13C]H4(g) -20.55 -23.41 -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) -19.56 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -134.13 -136.99 -2.86 [14C]H4 + [14C]H4(g) -31.26 -34.12 -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) -16.33 -18.62 -2.29 [18O]2 + [18O]2(g) -67.77 -70.06 -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] @@ -5450,20 +5458,20 @@ O(0) 1.201e-13 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) -12.66 -4.47 8.19 Ca[14C]O3 + 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) -121.47 -124.33 -2.86 CH4 + CH4(g) -18.59 -21.45 -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) -36.43 -39.58 -3.15 H2 + H2(g) -10.71 -13.86 -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) -10.33 -13.22 -2.89 O2 - O[18O](g) -13.03 -15.92 -2.89 O[18O] + O2(g) -61.77 -64.66 -2.89 O2 + O[18O](g) -64.47 -67.36 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5487,12 +5495,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 26. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -5539,34 +5541,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05 Ca[13C]O[18O]2(s) 6.93e-11 6.93e-11 1.39e-07 Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.49e-11 - Ca[14C]O3(s) 9.97e-17 9.97e-17 1.99e-13 - Ca[14C]O2[18O](s) 6.14e-19 6.14e-19 1.23e-15 + Ca[14C]O3(s) 9.96e-17 9.96e-17 1.99e-13 + Ca[14C]O2[18O](s) 6.13e-19 6.13e-19 1.23e-15 Ca[14C]O[18O]2(s) 1.26e-21 1.26e-21 2.52e-18 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[14C][18O]3(s) 8.61e-25 8.60e-25 1.72e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9934 permil - R(13C) 1.11245e-02 -4.9864 permil - R(14C) 2.01442e-13 17.131 pmc + R(13C) 1.11245e-02 -4.9838 permil + R(14C) 2.01194e-13 17.11 pmc R(18O) H2O(l) 1.99518e-03 -4.995 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.995 permil - R(13C) CO2(aq) 1.10448e-02 -12.107 permil - R(14C) CO2(aq) 1.98567e-13 16.887 pmc + R(13C) CO2(aq) 1.10449e-02 -12.105 permil + R(14C) CO2(aq) 1.98323e-13 16.866 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.995 permil - R(13C) HCO3- 1.11409e-02 -3.5128 permil - R(14C) HCO3- 2.02037e-13 17.182 pmc + R(13C) HCO3- 1.11410e-02 -3.5101 permil + R(14C) HCO3- 2.01788e-13 17.161 pmc R(18O) CO3-2 1.99518e-03 -4.995 permil - R(13C) CO3-2 1.11249e-02 -4.9428 permil - R(14C) CO3-2 2.01457e-13 17.132 pmc + R(13C) CO3-2 1.11250e-02 -4.9402 permil + R(14C) CO3-2 2.01210e-13 17.111 pmc R(18O) Calcite 2.05263e-03 23.651 permil - R(13C) Calcite 1.11630e-02 -1.5391 permil - R(14C) Calcite 2.02838e-13 17.25 pmc + R(13C) Calcite 1.11630e-02 -1.5364 permil + R(14C) Calcite 2.02589e-13 17.229 pmc --------------------------------Isotope Alphas--------------------------------- @@ -5576,12 +5578,12 @@ Calcite 5.00e-04 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2489e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 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 -1.7292e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7759e-09 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 @@ -5595,42 +5597,42 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.497e-05 6.478e-05 - [14C] 1.176e-15 1.173e-15 + [14C] 1.175e-15 1.172e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.228 Adjusted to redox equilibrium + pe = 10.895 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.843e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 41 (142 overall) + Iterations = 59 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.337 -124.336 0.001 (0) + CH4 0.000e+00 0.000e+00 -121.670 -121.669 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -5638,9 +5640,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -5648,81 +5650,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.230e-40 - H2 2.615e-40 2.619e-40 -39.583 -39.582 0.001 (0) -O(0) 1.213e-13 - O2 6.041e-14 6.051e-14 -13.219 -13.218 0.001 (0) - O[18O] 2.411e-16 2.415e-16 -15.618 -15.617 0.001 (0) +H(0) 2.428e-39 + H2 1.214e-39 1.216e-39 -38.916 -38.915 0.001 (0) +O(0) 5.627e-15 + O2 2.803e-15 2.807e-15 -14.552 -14.552 0.001 (0) + O[18O] 1.118e-17 1.120e-17 -16.951 -16.951 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.294 -126.293 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -123.627 -123.626 0.001 (0) [13C](4) 6.497e-05 H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.574e-08 4.581e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.039 -137.038 0.001 (0) -[14C](4) 1.176e-15 - H[14C]O3- 9.503e-16 8.694e-16 -15.022 -15.061 -0.039 (0) - [14C]O2 1.977e-16 1.981e-16 -15.704 -15.703 0.001 (0) - CaH[14C]O3+ 2.007e-17 1.841e-17 -16.698 -16.735 -0.037 (0) - H[14C][18O]O2- 1.896e-18 1.735e-18 -17.722 -17.761 -0.039 (0) - H[14C]O[18O]O- 1.896e-18 1.735e-18 -17.722 -17.761 -0.039 (0) - H[14C]O2[18O]- 1.896e-18 1.735e-18 -17.722 -17.761 -0.039 (0) - Ca[14C]O3 1.100e-18 1.102e-18 -17.959 -17.958 0.001 (0) - [14C]O[18O] 8.223e-19 8.236e-19 -18.085 -18.084 0.001 (0) - [14C]O3-2 5.643e-19 3.953e-19 -18.248 -18.403 -0.155 (0) - CaH[14C]O2[18O]+ 4.004e-20 3.673e-20 -19.398 -19.435 -0.037 (0) - CaH[14C][18O]O2+ 4.004e-20 3.673e-20 -19.398 -19.435 -0.037 (0) - CaH[14C]O[18O]O+ 4.004e-20 3.673e-20 -19.398 -19.435 -0.037 (0) - Ca[14C]O2[18O] 6.585e-21 6.596e-21 -20.181 -20.181 0.001 (0) - H[14C]O[18O]2- 3.783e-21 3.461e-21 -20.422 -20.461 -0.039 (0) - H[14C][18O]2O- 3.783e-21 3.461e-21 -20.422 -20.461 -0.039 (0) - H[14C][18O]O[18O]- 3.783e-21 3.461e-21 -20.422 -20.461 -0.039 (0) - [14C]O2[18O]-2 3.378e-21 2.366e-21 -20.471 -20.626 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -134.372 -134.372 0.001 (0) +[14C](4) 1.175e-15 + H[14C]O3- 9.491e-16 8.683e-16 -15.023 -15.061 -0.039 (0) + [14C]O2 1.975e-16 1.978e-16 -15.704 -15.704 0.001 (0) + CaH[14C]O3+ 2.004e-17 1.839e-17 -16.698 -16.736 -0.037 (0) + H[14C]O2[18O]- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) + H[14C]O[18O]O- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) + H[14C][18O]O2- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) + Ca[14C]O3 1.099e-18 1.101e-18 -17.959 -17.958 0.001 (0) + [14C]O[18O] 8.212e-19 8.226e-19 -18.086 -18.085 0.001 (0) + [14C]O3-2 5.636e-19 3.949e-19 -18.249 -18.404 -0.155 (0) + CaH[14C]O2[18O]+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0) + CaH[14C]O[18O]O+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0) + CaH[14C][18O]O2+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0) + Ca[14C]O2[18O] 6.577e-21 6.587e-21 -20.182 -20.181 0.001 (0) + H[14C]O[18O]2- 3.778e-21 3.457e-21 -20.423 -20.461 -0.039 (0) + H[14C][18O]2O- 3.778e-21 3.457e-21 -20.423 -20.461 -0.039 (0) + H[14C][18O]O[18O]- 3.778e-21 3.457e-21 -20.423 -20.461 -0.039 (0) + [14C]O2[18O]-2 3.374e-21 2.363e-21 -20.472 -20.626 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.415e-16 - O[18O] 2.411e-16 2.415e-16 -15.618 -15.617 0.001 (0) - [18O]2 2.405e-19 2.409e-19 -18.619 -18.618 0.001 (0) +[18O](0) 1.121e-17 + O[18O] 1.118e-17 1.120e-17 -16.951 -16.951 0.001 (0) + [18O]2 1.116e-20 1.117e-20 -19.952 -19.952 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]H4(g) -120.77 -123.63 -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) -134.18 -137.04 -2.86 [14C]H4 - [14C]O2(g) -14.23 -15.70 -1.47 [14C]O2 + [14C]H4(g) -131.51 -134.37 -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) -16.33 -18.62 -2.29 [18O]2 + [18O]2(g) -17.66 -19.95 -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] @@ -5736,14 +5738,14 @@ O(0) 1.213e-13 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) -121.48 -124.34 -2.86 CH4 + CH4(g) -118.81 -121.67 -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) -36.43 -39.58 -3.15 H2 + H2(g) -35.77 -38.92 -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) -10.33 -13.22 -2.89 O2 - O[18O](g) -13.03 -15.92 -2.89 O[18O] + O2(g) -11.66 -14.55 -2.89 O2 + O[18O](g) -14.36 -17.25 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5767,12 +5769,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 27. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -5819,34 +5815,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05 Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07 Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.49e-11 - Ca[14C]O3(s) 9.18e-17 9.18e-17 1.84e-13 + Ca[14C]O3(s) 9.17e-17 9.17e-17 1.83e-13 Ca[14C]O2[18O](s) 5.65e-19 5.65e-19 1.13e-15 Ca[14C]O[18O]2(s) 1.16e-21 1.16e-21 2.32e-18 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[14C][18O]3(s) 7.93e-25 7.92e-25 1.59e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9933 permil - R(13C) 1.11276e-02 -4.7039 permil - R(14C) 1.85574e-13 15.782 pmc + R(13C) 1.11276e-02 -4.7014 permil + R(14C) 1.85346e-13 15.762 pmc R(18O) H2O(l) 1.99518e-03 -4.9948 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9948 permil - R(13C) CO2(aq) 1.10480e-02 -11.827 permil - R(14C) CO2(aq) 1.82926e-13 15.556 pmc + R(13C) CO2(aq) 1.10480e-02 -11.824 permil + R(14C) CO2(aq) 1.82701e-13 15.537 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9948 permil - R(13C) HCO3- 1.11441e-02 -3.2298 permil - R(14C) HCO3- 1.86122e-13 15.828 pmc + R(13C) HCO3- 1.11441e-02 -3.2274 permil + R(14C) HCO3- 1.85894e-13 15.809 pmc R(18O) CO3-2 1.99518e-03 -4.9948 permil - R(13C) CO3-2 1.11281e-02 -4.6603 permil - R(14C) CO3-2 1.85589e-13 15.783 pmc + R(13C) CO3-2 1.11281e-02 -4.6578 permil + R(14C) CO3-2 1.85360e-13 15.763 pmc R(18O) Calcite 2.05263e-03 23.651 permil - R(13C) Calcite 1.11662e-02 -1.2556 permil - R(14C) Calcite 1.86860e-13 15.891 pmc + R(13C) Calcite 1.11662e-02 -1.2531 permil + R(14C) Calcite 1.86631e-13 15.871 pmc --------------------------------Isotope Alphas--------------------------------- @@ -5856,12 +5852,12 @@ Calcite 5.00e-04 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 -2.2645e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2571e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 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 -1.6884e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7135e-09 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 @@ -5875,52 +5871,52 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.499e-05 6.480e-05 - [14C] 1.084e-15 1.081e-15 + [14C] 1.082e-15 1.079e-15 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.243 Adjusted to redox equilibrium + pe = 11.019 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.843e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 78 (179 overall) + Iterations = 87 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.452 -124.452 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.665 -122.664 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -5928,23 +5924,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.894e-40 - H2 2.447e-40 2.451e-40 -39.611 -39.611 0.001 (0) -O(0) 1.385e-13 - O2 6.900e-14 6.911e-14 -13.161 -13.160 0.001 (0) - O[18O] 2.753e-16 2.758e-16 -15.560 -15.559 0.001 (0) +H(0) 1.370e-39 + H2 6.848e-40 6.859e-40 -39.164 -39.164 0.001 (0) +O(0) 1.769e-14 + O2 8.810e-15 8.824e-15 -14.055 -14.054 0.001 (0) + O[18O] 3.515e-17 3.521e-17 -16.454 -16.453 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.409 -126.408 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.621 -124.621 0.001 (0) [13C](4) 6.499e-05 - H[13C]O3- 5.242e-05 4.795e-05 -4.281 -4.319 -0.039 (0) + H[13C]O3- 5.242e-05 4.796e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.575e-08 4.582e-08 -7.340 -7.339 0.001 (0) @@ -5953,56 +5949,56 @@ O(0) 1.385e-13 CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.190 -137.189 0.001 (0) -[14C](4) 1.084e-15 - H[14C]O3- 8.754e-16 8.009e-16 -15.058 -15.096 -0.039 (0) - [14C]O2 1.822e-16 1.825e-16 -15.740 -15.739 0.001 (0) - CaH[14C]O3+ 1.849e-17 1.696e-17 -16.733 -16.771 -0.037 (0) - H[14C][18O]O2- 1.747e-18 1.598e-18 -17.758 -17.796 -0.039 (0) - H[14C]O[18O]O- 1.747e-18 1.598e-18 -17.758 -17.796 -0.039 (0) - H[14C]O2[18O]- 1.747e-18 1.598e-18 -17.758 -17.796 -0.039 (0) - Ca[14C]O3 1.013e-18 1.015e-18 -17.994 -17.993 0.001 (0) - [14C]O[18O] 7.575e-19 7.587e-19 -18.121 -18.120 0.001 (0) - [14C]O3-2 5.199e-19 3.642e-19 -18.284 -18.439 -0.155 (0) - CaH[14C]O2[18O]+ 3.688e-20 3.383e-20 -19.433 -19.471 -0.037 (0) - CaH[14C][18O]O2+ 3.688e-20 3.383e-20 -19.433 -19.471 -0.037 (0) - CaH[14C]O[18O]O+ 3.688e-20 3.383e-20 -19.433 -19.471 -0.037 (0) - Ca[14C]O2[18O] 6.066e-21 6.076e-21 -20.217 -20.216 0.001 (0) - H[14C][18O]2O- 3.485e-21 3.188e-21 -20.458 -20.496 -0.039 (0) - H[14C][18O]O[18O]- 3.485e-21 3.188e-21 -20.458 -20.496 -0.039 (0) - H[14C]O[18O]2- 3.485e-21 3.188e-21 -20.458 -20.496 -0.039 (0) - [14C]O2[18O]-2 3.112e-21 2.180e-21 -20.507 -20.662 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -135.403 -135.402 0.001 (0) +[14C](4) 1.082e-15 + H[14C]O3- 8.744e-16 7.999e-16 -15.058 -15.097 -0.039 (0) + [14C]O2 1.819e-16 1.822e-16 -15.740 -15.739 0.001 (0) + CaH[14C]O3+ 1.846e-17 1.694e-17 -16.734 -16.771 -0.037 (0) + H[14C]O2[18O]- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) + H[14C]O[18O]O- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) + H[14C][18O]O2- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) + Ca[14C]O3 1.012e-18 1.014e-18 -17.995 -17.994 0.001 (0) + [14C]O[18O] 7.565e-19 7.578e-19 -18.121 -18.120 0.001 (0) + [14C]O3-2 5.192e-19 3.638e-19 -18.285 -18.439 -0.155 (0) + CaH[14C]O2[18O]+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0) + CaH[14C]O[18O]O+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0) + CaH[14C][18O]O2+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0) + Ca[14C]O2[18O] 6.059e-21 6.068e-21 -20.218 -20.217 0.001 (0) + H[14C]O[18O]2- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0) + H[14C][18O]2O- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0) + H[14C][18O]O[18O]- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0) + [14C]O2[18O]-2 3.108e-21 2.177e-21 -20.508 -20.662 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.759e-16 - O[18O] 2.753e-16 2.758e-16 -15.560 -15.559 0.001 (0) - [18O]2 2.747e-19 2.751e-19 -18.561 -18.560 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.522e-17 + O[18O] 3.515e-17 3.521e-17 -16.454 -16.453 0.001 (0) + [18O]2 3.507e-20 3.513e-20 -19.455 -19.454 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) -123.55 -126.41 -2.86 [13C]H4 + [13C]H4(g) -121.76 -124.62 -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) -19.64 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -134.33 -137.19 -2.86 [14C]H4 + [14C]H4(g) -132.54 -135.40 -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) -16.27 -18.56 -2.29 [18O]2 + [18O]2(g) -17.16 -19.45 -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] @@ -6016,14 +6012,14 @@ O(0) 1.385e-13 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) -121.59 -124.45 -2.86 CH4 + CH4(g) -119.80 -122.66 -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(g) -36.01 -39.16 -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) -10.27 -13.16 -2.89 O2 - O[18O](g) -12.97 -15.86 -2.89 O[18O] + O2(g) -11.16 -14.05 -2.89 O2 + O[18O](g) -13.86 -16.75 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6047,12 +6043,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 28. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -6099,34 +6089,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05 Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07 Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.49e-11 - Ca[14C]O3(s) 8.46e-17 8.46e-17 1.69e-13 - Ca[14C]O2[18O](s) 1.00e-27 0.00e+00 2.00e-24 + Ca[14C]O3(s) 8.45e-17 8.45e-17 1.69e-13 + Ca[14C]O2[18O](s) 5.20e-19 5.20e-19 1.04e-15 Ca[14C]O[18O]2(s) 1.07e-21 1.07e-21 2.14e-18 - Ca[14C][18O]3(s) 7.32e-25 7.31e-25 1.46e-21 + Ca[14C][18O]3(s) 7.31e-25 7.30e-25 1.46e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9932 permil - R(13C) 1.11305e-02 -4.4435 permil - R(14C) 1.71039e-13 14.546 pmc + R(13C) 1.11305e-02 -4.4413 permil + R(14C) 1.70747e-13 14.521 pmc R(18O) H2O(l) 1.99518e-03 -4.9947 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9947 permil - R(13C) CO2(aq) 1.10509e-02 -11.568 permil - R(14C) CO2(aq) 1.68598e-13 14.338 pmc + R(13C) CO2(aq) 1.10509e-02 -11.566 permil + R(14C) CO2(aq) 1.68310e-13 14.313 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9947 permil - R(13C) HCO3- 1.11470e-02 -2.9691 permil - R(14C) HCO3- 1.71544e-13 14.588 pmc + R(13C) HCO3- 1.11470e-02 -2.9668 permil + R(14C) HCO3- 1.71251e-13 14.564 pmc R(18O) CO3-2 1.99518e-03 -4.9947 permil - R(13C) CO3-2 1.11310e-02 -4.3999 permil - R(14C) CO3-2 1.71052e-13 14.547 pmc + R(13C) CO3-2 1.11310e-02 -4.3976 permil + R(14C) CO3-2 1.70760e-13 14.522 pmc R(18O) Calcite 2.05263e-03 23.652 permil - R(13C) Calcite 1.11691e-02 -0.99432 permil - R(14C) Calcite 1.71170e-13 14.557 pmc + R(13C) Calcite 1.11691e-02 -0.99203 permil + R(14C) Calcite 1.71930e-13 14.621 pmc --------------------------------Isotope Alphas--------------------------------- @@ -6136,17 +6126,17 @@ Calcite 5.00e-04 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 -2.2714e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2639e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 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 -1.6674e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.72e-09 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) 1.0153 15.143 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ @@ -6155,42 +6145,42 @@ Alpha 14C Calcite/CO2(aq) 1.0153 15.143 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.500e-05 6.481e-05 - [14C] 9.989e-16 9.959e-16 + [14C] 9.972e-16 9.942e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.237 Adjusted to redox equilibrium + pe = 11.020 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.844e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 84 (185 overall) + Iterations = 73 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.407 -124.406 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.673 -122.673 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -6198,9 +6188,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -6208,87 +6198,87 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.024e-40 - H2 2.512e-40 2.516e-40 -39.600 -39.599 0.001 (0) -O(0) 1.315e-13 - O2 6.548e-14 6.559e-14 -13.184 -13.183 0.001 (0) - O[18O] 2.613e-16 2.617e-16 -15.583 -15.582 0.001 (0) +H(0) 1.363e-39 + H2 6.814e-40 6.825e-40 -39.167 -39.166 0.001 (0) +O(0) 1.787e-14 + O2 8.897e-15 8.912e-15 -14.051 -14.050 0.001 (0) + O[18O] 3.550e-17 3.556e-17 -16.450 -16.449 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.364 -126.363 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.630 -124.629 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.576e-08 4.584e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.118e-08 2.184e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.180 -137.179 0.001 (0) -[14C](4) 9.989e-16 - H[14C]O3- 8.069e-16 7.382e-16 -15.093 -15.132 -0.039 (0) - [14C]O2 1.679e-16 1.682e-16 -15.775 -15.774 0.001 (0) - CaH[14C]O3+ 1.704e-17 1.563e-17 -16.769 -16.806 -0.037 (0) - H[14C][18O]O2- 1.610e-18 1.473e-18 -17.793 -17.832 -0.039 (0) - H[14C]O[18O]O- 1.610e-18 1.473e-18 -17.793 -17.832 -0.039 (0) - H[14C]O2[18O]- 1.610e-18 1.473e-18 -17.793 -17.832 -0.039 (0) - Ca[14C]O3 9.341e-19 9.356e-19 -18.030 -18.029 0.001 (0) - [14C]O[18O] 6.981e-19 6.993e-19 -18.156 -18.155 0.001 (0) - [14C]O3-2 4.792e-19 3.357e-19 -18.320 -18.474 -0.155 (0) - CaH[14C]O2[18O]+ 3.399e-20 3.118e-20 -19.469 -19.506 -0.037 (0) - CaH[14C][18O]O2+ 3.399e-20 3.118e-20 -19.469 -19.506 -0.037 (0) - CaH[14C]O[18O]O+ 3.399e-20 3.118e-20 -19.469 -19.506 -0.037 (0) - Ca[14C]O2[18O] 5.591e-21 5.600e-21 -20.253 -20.252 0.001 (0) - H[14C][18O]O[18O]- 3.212e-21 2.939e-21 -20.493 -20.532 -0.039 (0) - H[14C]O[18O]2- 3.212e-21 2.939e-21 -20.493 -20.532 -0.039 (0) - H[14C][18O]2O- 3.212e-21 2.939e-21 -20.493 -20.532 -0.039 (0) - [14C]O2[18O]-2 2.868e-21 2.009e-21 -20.542 -20.697 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -135.447 -135.446 0.001 (0) +[14C](4) 9.972e-16 + H[14C]O3- 8.055e-16 7.369e-16 -15.094 -15.133 -0.039 (0) + [14C]O2 1.676e-16 1.679e-16 -15.776 -15.775 0.001 (0) + CaH[14C]O3+ 1.701e-17 1.560e-17 -16.769 -16.807 -0.037 (0) + H[14C]O2[18O]- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) + H[14C]O[18O]O- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) + H[14C][18O]O2- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) + Ca[14C]O3 9.325e-19 9.340e-19 -18.030 -18.030 0.001 (0) + [14C]O[18O] 6.970e-19 6.981e-19 -18.157 -18.156 0.001 (0) + [14C]O3-2 4.783e-19 3.351e-19 -18.320 -18.475 -0.155 (0) + CaH[14C]O2[18O]+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0) + CaH[14C]O[18O]O+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0) + CaH[14C][18O]O2+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0) + Ca[14C]O2[18O] 5.581e-21 5.590e-21 -20.253 -20.253 0.001 (0) + H[14C]O[18O]2- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0) + H[14C][18O]2O- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0) + H[14C][18O]O[18O]- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0) + [14C]O2[18O]-2 2.863e-21 2.006e-21 -20.543 -20.698 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.618e-16 - O[18O] 2.613e-16 2.617e-16 -15.583 -15.582 0.001 (0) - [18O]2 2.607e-19 2.611e-19 -18.584 -18.583 0.001 (0) +[18O](0) 3.557e-17 + O[18O] 3.550e-17 3.556e-17 -16.450 -16.449 0.001 (0) + [18O]2 3.542e-20 3.548e-20 -19.451 -19.450 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]H4(g) -121.77 -124.63 -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 -21.17 -1.50 [14C][18O]2 - [14C]H4(g) -134.32 -137.18 -2.86 [14C]H4 + [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 + [14C]H4(g) -132.59 -135.45 -2.86 [14C]H4 [14C]O2(g) -14.31 -15.77 -1.47 [14C]O2 - [14C]O[18O](g) -16.69 -18.47 -1.79 [14C]O[18O] - [18O]2(g) -16.29 -18.58 -2.29 [18O]2 + [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] + [18O]2(g) -17.16 -19.45 -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) -20.83 -12.68 8.15 Ca[14C][18O]3 + 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 @@ -6296,14 +6286,14 @@ O(0) 1.315e-13 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 + CH4(g) -119.81 -122.67 -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) -36.45 -39.60 -3.15 H2 + 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) -10.29 -13.18 -2.89 O2 - O[18O](g) -12.99 -15.88 -2.89 O[18O] + O2(g) -11.16 -14.05 -2.89 O2 + O[18O](g) -13.86 -16.75 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6327,6 +6317,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 29. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -6373,34 +6369,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05 Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07 Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11 - Ca[14C]O3(s) 7.80e-17 7.80e-17 1.56e-13 - Ca[14C]O2[18O](s) 4.80e-19 4.80e-19 9.60e-16 - Ca[14C]O[18O]2(s) 9.86e-22 9.86e-22 1.97e-18 - Ca[14C][18O]3(s) 6.74e-25 6.73e-25 1.35e-21 + Ca[14C]O3(s) 7.78e-17 7.78e-17 1.56e-13 + Ca[14C]O2[18O](s) 4.79e-19 4.79e-19 9.59e-16 + Ca[14C]O[18O]2(s) 9.84e-22 9.84e-22 1.97e-18 + Ca[14C][18O]3(s) 6.73e-25 6.72e-25 1.35e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.993 permil - R(13C) 1.11332e-02 -4.2036 permil - R(14C) 1.57566e-13 13.4 pmc + R(13C) 1.11332e-02 -4.2015 permil + R(14C) 1.57297e-13 13.377 pmc R(18O) H2O(l) 1.99518e-03 -4.9945 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9945 permil - R(13C) CO2(aq) 1.10535e-02 -11.33 permil - R(14C) CO2(aq) 1.55317e-13 13.209 pmc + R(13C) CO2(aq) 1.10536e-02 -11.328 permil + R(14C) CO2(aq) 1.55052e-13 13.186 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9945 permil - R(13C) HCO3- 1.11497e-02 -2.7288 permil - R(14C) HCO3- 1.58032e-13 13.439 pmc + R(13C) HCO3- 1.11497e-02 -2.7267 permil + R(14C) HCO3- 1.57761e-13 13.416 pmc R(18O) CO3-2 1.99518e-03 -4.9945 permil - R(13C) CO3-2 1.11337e-02 -4.16 permil - R(14C) CO3-2 1.57578e-13 13.401 pmc + R(13C) CO3-2 1.11337e-02 -4.1579 permil + R(14C) CO3-2 1.57309e-13 13.378 pmc R(18O) Calcite 2.05263e-03 23.652 permil - R(13C) Calcite 1.11718e-02 -0.75356 permil - R(14C) Calcite 1.58658e-13 13.493 pmc + R(13C) Calcite 1.11718e-02 -0.75146 permil + R(14C) Calcite 1.58387e-13 13.47 pmc --------------------------------Isotope Alphas--------------------------------- @@ -6410,12 +6406,12 @@ Calcite 5.00e-04 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 -2.2432e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2684e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 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 -1.7276e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.663e-09 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 @@ -6429,52 +6425,52 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.502e-05 6.483e-05 - [14C] 9.202e-16 9.175e-16 + [14C] 9.186e-16 9.159e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.249 Adjusted to redox equilibrium + pe = 10.972 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.843e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 + Iterations = 112 (213 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.508 -124.507 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.285 -122.284 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -6482,81 +6478,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.741e-40 - H2 2.370e-40 2.374e-40 -39.625 -39.624 0.001 (0) -O(0) 1.476e-13 - O2 7.353e-14 7.365e-14 -13.134 -13.133 0.001 (0) - O[18O] 2.934e-16 2.939e-16 -15.533 -15.532 0.001 (0) +H(0) 1.704e-39 + H2 8.522e-40 8.536e-40 -39.069 -39.069 0.001 (0) +O(0) 1.142e-14 + O2 5.689e-15 5.698e-15 -14.245 -14.244 0.001 (0) + O[18O] 2.270e-17 2.274e-17 -16.644 -16.643 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.464 -126.463 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.241 -124.241 0.001 (0) [13C](4) 6.502e-05 H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.316 -137.316 0.001 (0) -[14C](4) 9.202e-16 - H[14C]O3- 7.433e-16 6.800e-16 -15.129 -15.167 -0.039 (0) - [14C]O2 1.547e-16 1.549e-16 -15.811 -15.810 0.001 (0) - CaH[14C]O3+ 1.570e-17 1.440e-17 -16.804 -16.842 -0.037 (0) - H[14C][18O]O2- 1.483e-18 1.357e-18 -17.829 -17.867 -0.039 (0) - H[14C]O[18O]O- 1.483e-18 1.357e-18 -17.829 -17.867 -0.039 (0) - H[14C]O2[18O]- 1.483e-18 1.357e-18 -17.829 -17.867 -0.039 (0) - Ca[14C]O3 8.605e-19 8.619e-19 -18.065 -18.065 0.001 (0) - [14C]O[18O] 6.432e-19 6.442e-19 -18.192 -18.191 0.001 (0) - [14C]O3-2 4.414e-19 3.092e-19 -18.355 -18.510 -0.155 (0) - CaH[14C]O2[18O]+ 3.132e-20 2.873e-20 -19.504 -19.542 -0.037 (0) - CaH[14C][18O]O2+ 3.132e-20 2.873e-20 -19.504 -19.542 -0.037 (0) - CaH[14C]O[18O]O+ 3.132e-20 2.873e-20 -19.504 -19.542 -0.037 (0) - Ca[14C]O2[18O] 5.150e-21 5.159e-21 -20.288 -20.287 0.001 (0) - H[14C]O[18O]2- 2.959e-21 2.707e-21 -20.529 -20.568 -0.039 (0) - H[14C][18O]2O- 2.959e-21 2.707e-21 -20.529 -20.568 -0.039 (0) - H[14C][18O]O[18O]- 2.959e-21 2.707e-21 -20.529 -20.568 -0.039 (0) - [14C]O2[18O]-2 2.642e-21 1.851e-21 -20.578 -20.733 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -135.094 -135.094 0.001 (0) +[14C](4) 9.186e-16 + H[14C]O3- 7.420e-16 6.789e-16 -15.130 -15.168 -0.039 (0) + [14C]O2 1.544e-16 1.547e-16 -15.811 -15.811 0.001 (0) + CaH[14C]O3+ 1.567e-17 1.437e-17 -16.805 -16.842 -0.037 (0) + H[14C]O2[18O]- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) + H[14C]O[18O]O- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) + H[14C][18O]O2- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) + Ca[14C]O3 8.590e-19 8.604e-19 -18.066 -18.065 0.001 (0) + [14C]O[18O] 6.421e-19 6.431e-19 -18.192 -18.192 0.001 (0) + [14C]O3-2 4.407e-19 3.087e-19 -18.356 -18.510 -0.155 (0) + CaH[14C]O2[18O]+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0) + CaH[14C]O[18O]O+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0) + CaH[14C][18O]O2+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0) + Ca[14C]O2[18O] 5.142e-21 5.150e-21 -20.289 -20.288 0.001 (0) + H[14C]O[18O]2- 2.954e-21 2.702e-21 -20.530 -20.568 -0.039 (0) + H[14C][18O]2O- 2.954e-21 2.702e-21 -20.530 -20.568 -0.039 (0) + H[14C][18O]O[18O]- 2.954e-21 2.702e-21 -20.530 -20.568 -0.039 (0) + [14C]O2[18O]-2 2.638e-21 1.848e-21 -20.579 -20.733 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.940e-16 - O[18O] 2.934e-16 2.939e-16 -15.533 -15.532 0.001 (0) - [18O]2 2.927e-19 2.932e-19 -18.534 -18.533 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.274e-17 + O[18O] 2.270e-17 2.274e-17 -16.644 -16.643 0.001 (0) + [18O]2 2.264e-20 2.268e-20 -19.645 -19.644 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]H4(g) -121.38 -124.24 -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) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -134.46 -137.32 -2.86 [14C]H4 + [14C]H4(g) -132.23 -135.09 -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) -16.24 -18.53 -2.29 [18O]2 + [18O]2(g) -17.35 -19.64 -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] @@ -6570,14 +6566,14 @@ O(0) 1.476e-13 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) -121.65 -124.51 -2.86 CH4 + CH4(g) -119.42 -122.28 -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(g) -35.92 -39.07 -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 -13.13 -2.89 O2 - O[18O](g) -12.94 -15.83 -2.89 O[18O] + O2(g) -11.35 -14.24 -2.89 O2 + O[18O](g) -14.05 -16.94 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6601,12 +6597,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 30. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -6653,34 +6643,35 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05 Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07 Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11 - Ca[14C]O3(s) 7.18e-17 7.18e-17 1.44e-13 - Ca[14C]O2[18O](s) 4.42e-19 4.42e-19 8.85e-16 - Ca[14C]O[18O]2(s) 9.08e-22 9.08e-22 1.82e-18 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C]O3(s) 7.17e-17 7.17e-17 1.43e-13 + Ca[14C]O2[18O](s) 4.42e-19 4.42e-19 8.83e-16 + Ca[14C]O[18O]2(s) 9.06e-22 9.06e-22 1.81e-18 + Ca[14C][18O]3(s) 6.20e-25 6.19e-25 1.24e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9929 permil - R(13C) 1.11357e-02 -3.9825 permil - R(14C) 1.45155e-13 12.344 pmc + R(13C) 1.11357e-02 -3.9806 permil + R(14C) 1.44907e-13 12.323 pmc R(18O) H2O(l) 1.99519e-03 -4.9944 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil - R(18O) O2(aq) 1.99519e-03 -4.9944 permil - R(13C) CO2(aq) 1.10560e-02 -11.111 permil - R(14C) CO2(aq) 1.43083e-13 12.168 pmc + R(13C) CO2(aq) 1.10560e-02 -11.109 permil + R(14C) CO2(aq) 1.42838e-13 12.147 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99519e-03 -4.9944 permil - R(13C) HCO3- 1.11522e-02 -2.5074 permil - R(14C) HCO3- 1.45584e-13 12.381 pmc + R(13C) HCO3- 1.11522e-02 -2.5055 permil + R(14C) HCO3- 1.45335e-13 12.36 pmc R(18O) CO3-2 1.99519e-03 -4.9944 permil - R(13C) CO3-2 1.11362e-02 -3.9389 permil - R(14C) CO3-2 1.45166e-13 12.345 pmc + R(13C) CO3-2 1.11362e-02 -3.937 permil + R(14C) CO3-2 1.44918e-13 12.324 pmc + R(13C) CH4(aq) 1.10560e-02 -11.109 permil + R(14C) CH4(aq) 1.42838e-13 12.147 pmc R(18O) Calcite 2.05263e-03 23.652 permil - R(13C) Calcite 1.11743e-02 -0.53171 permil - R(14C) Calcite 1.46161e-13 12.43 pmc + R(13C) Calcite 1.11743e-02 -0.52978 permil + R(14C) Calcite 1.45911e-13 12.409 pmc --------------------------------Isotope Alphas--------------------------------- @@ -6690,14 +6681,15 @@ Calcite 5.00e-04 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 -2.2791e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 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 -1.7167e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7228e-09 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-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-12 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 @@ -6709,41 +6701,41 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.503e-05 6.484e-05 - [14C] 8.477e-16 8.452e-16 + [14C] 8.462e-16 8.438e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.229 Adjusted to redox equilibrium + pe = -1.294 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.843e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 42 (143 overall) + Iterations = 77 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.341 -124.341 0.001 (0) +C(-4) 6.922e-25 + CH4 6.922e-25 6.933e-25 -24.160 -24.159 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -6752,9 +6744,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -6762,23 +6754,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.217e-40 - H2 2.608e-40 2.613e-40 -39.584 -39.583 0.001 (0) -O(0) 1.219e-13 - O2 6.073e-14 6.083e-14 -13.217 -13.216 0.001 (0) - O[18O] 2.423e-16 2.427e-16 -15.616 -15.615 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.298 -126.297 0.001 (0) +H(0) 5.792e-15 + H2 2.896e-15 2.901e-15 -14.538 -14.537 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.307 -63.307 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -65.706 -65.706 0.001 (0) +[13C](-4) 7.653e-27 + [13C]H4 7.653e-27 7.665e-27 -26.116 -26.115 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-08 4.586e-08 -7.339 -7.339 0.001 (0) @@ -6787,56 +6779,56 @@ O(0) 1.219e-13 CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.186 -137.185 0.001 (0) -[14C](4) 8.477e-16 - H[14C]O3- 6.848e-16 6.265e-16 -15.164 -15.203 -0.039 (0) - [14C]O2 1.425e-16 1.427e-16 -15.846 -15.846 0.001 (0) - CaH[14C]O3+ 1.446e-17 1.326e-17 -16.840 -16.877 -0.037 (0) - H[14C][18O]O2- 1.366e-18 1.250e-18 -17.864 -17.903 -0.039 (0) - H[14C]O[18O]O- 1.366e-18 1.250e-18 -17.864 -17.903 -0.039 (0) - H[14C]O2[18O]- 1.366e-18 1.250e-18 -17.864 -17.903 -0.039 (0) - Ca[14C]O3 7.927e-19 7.940e-19 -18.101 -18.100 0.001 (0) - [14C]O[18O] 5.925e-19 5.935e-19 -18.227 -18.227 0.001 (0) - [14C]O3-2 4.066e-19 2.849e-19 -18.391 -18.545 -0.155 (0) - CaH[14C]O2[18O]+ 2.885e-20 2.647e-20 -19.540 -19.577 -0.037 (0) - CaH[14C][18O]O2+ 2.885e-20 2.647e-20 -19.540 -19.577 -0.037 (0) - CaH[14C]O[18O]O+ 2.885e-20 2.647e-20 -19.540 -19.577 -0.037 (0) - Ca[14C]O2[18O] 4.745e-21 4.753e-21 -20.324 -20.323 0.001 (0) - H[14C][18O]2O- 2.726e-21 2.494e-21 -20.564 -20.603 -0.039 (0) - H[14C][18O]O[18O]- 2.726e-21 2.494e-21 -20.564 -20.603 -0.039 (0) - H[14C]O[18O]2- 2.726e-21 2.494e-21 -20.564 -20.603 -0.039 (0) - [14C]O2[18O]-2 2.434e-21 1.705e-21 -20.614 -20.768 -0.155 (0) +[14C](-4) 9.887e-38 + [14C]H4 9.887e-38 9.903e-38 -37.005 -37.004 0.001 (0) +[14C](4) 8.462e-16 + H[14C]O3- 6.836e-16 6.254e-16 -15.165 -15.204 -0.039 (0) + [14C]O2 1.422e-16 1.425e-16 -15.847 -15.846 0.001 (0) + CaH[14C]O3+ 1.444e-17 1.324e-17 -16.841 -16.878 -0.037 (0) + H[14C]O2[18O]- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) + H[14C]O[18O]O- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) + H[14C][18O]O2- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) + Ca[14C]O3 7.913e-19 7.926e-19 -18.102 -18.101 0.001 (0) + [14C]O[18O] 5.915e-19 5.925e-19 -18.228 -18.227 0.001 (0) + [14C]O3-2 4.059e-19 2.844e-19 -18.392 -18.546 -0.155 (0) + CaH[14C]O2[18O]+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0) + CaH[14C]O[18O]O+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0) + CaH[14C][18O]O2+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0) + Ca[14C]O2[18O] 4.737e-21 4.744e-21 -20.325 -20.324 0.001 (0) + H[14C]O[18O]2- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0) + H[14C][18O]2O- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0) + H[14C][18O]O[18O]- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0) + [14C]O2[18O]-2 2.430e-21 1.702e-21 -20.614 -20.769 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.428e-16 - O[18O] 2.423e-16 2.427e-16 -15.616 -15.615 0.001 (0) - [18O]2 2.417e-19 2.421e-19 -18.617 -18.616 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -65.706 -65.706 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -68.708 -68.707 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) -123.44 -126.30 -2.86 [13C]H4 + [13C]H4(g) -23.26 -26.12 -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) -19.74 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -134.33 -137.19 -2.86 [14C]H4 + [14C]H4(g) -34.14 -37.00 -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) -16.33 -18.62 -2.29 [18O]2 + [18O]2(g) -66.42 -68.71 -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] @@ -6850,14 +6842,14 @@ O(0) 1.219e-13 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) -121.48 -124.34 -2.86 CH4 + CH4(g) -21.30 -24.16 -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) -36.43 -39.58 -3.15 H2 + H2(g) -11.39 -14.54 -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) -10.32 -13.22 -2.89 O2 - O[18O](g) -13.02 -15.92 -2.89 O[18O] + O2(g) -60.41 -63.31 -2.89 O2 + O[18O](g) -63.11 -66.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6887,30 +6879,6 @@ WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying reduced tolerance 1e-16 ... -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-14 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling and reduced tolerance 1e-16 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying scaling pure_phase columns 1e-10 ... - Using solution 1. Solution after simulation 31. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -6948,43 +6916,44 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract -Calcite 1.21e-26 - Calcite 1.01e-27 1.01e-29 8.33e-02 - CaCO2[18O](s) 1.01e-27 1.01e-29 8.33e-02 - CaCO[18O]2(s) 1.01e-27 1.01e-29 8.33e-02 - CaC[18O]3(s) 1.01e-27 1.01e-29 8.33e-02 - Ca[13C]O3(s) 1.01e-27 1.01e-29 8.33e-02 - Ca[13C]O2[18O](s) 1.01e-27 1.01e-29 8.33e-02 - Ca[13C]O[18O]2(s) 1.01e-27 1.01e-29 8.33e-02 - Ca[13C][18O]3(s) 1.01e-27 1.01e-29 8.33e-02 - Ca[14C]O3(s) 1.01e-27 1.01e-29 8.33e-02 - Ca[14C]O2[18O](s) 1.01e-27 1.01e-29 8.33e-02 - Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 8.33e-02 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 8.33e-02 +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05 + Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07 + Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11 + Ca[14C]O3(s) 6.61e-17 6.61e-17 1.32e-13 + Ca[14C]O2[18O](s) 4.07e-19 4.07e-19 8.14e-16 + Ca[14C]O[18O]2(s) 8.35e-22 8.35e-22 1.67e-18 + Ca[14C][18O]3(s) 5.71e-25 5.70e-25 1.14e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.992 permil - R(13C) 1.11410e-02 -3.5087 permil - R(14C) 1.33793e-13 11.378 pmc - R(18O) H2O(l) 1.99519e-03 -4.9928 permil - R(18O) OH- 1.92122e-03 -41.88 permil - R(18O) H3O+ 2.04132e-03 18.015 permil - R(18O) O2(aq) 1.99519e-03 -4.9928 permil - R(13C) CO2(aq) 1.10528e-02 -11.397 permil - R(14C) CO2(aq) 1.31683e-13 11.199 pmc - R(18O) CO2(aq) 2.07915e-03 36.881 permil - R(18O) HCO3- 1.99519e-03 -4.9928 permil - R(13C) HCO3- 1.11489e-02 -2.7959 permil - R(14C) HCO3- 1.33984e-13 11.394 pmc - R(18O) CO3-2 1.99519e-03 -4.9928 permil - R(13C) CO3-2 1.11329e-02 -4.227 permil - R(14C) CO3-2 1.33600e-13 11.362 pmc - R(18O) Calcite 9.99999e-01 4.977e+05 permil - R(13C) Calcite 1.00000e+00 88444 permil - R(14C) Calcite 1.00000e+00 8.5042e+13 pmc + R(18O) 1.99519e-03 -4.9927 permil + R(13C) 1.11380e-02 -3.777 permil + R(14C) 1.33492e-13 11.352 pmc + R(18O) H2O(l) 1.99519e-03 -4.9943 permil + R(18O) OH- 1.92122e-03 -41.881 permil + R(18O) H3O+ 2.04132e-03 18.014 permil + R(13C) CO2(aq) 1.10583e-02 -10.907 permil + R(14C) CO2(aq) 1.31587e-13 11.19 pmc + R(18O) CO2(aq) 2.07915e-03 36.88 permil + R(18O) HCO3- 1.99519e-03 -4.9943 permil + R(13C) HCO3- 1.11545e-02 -2.3016 permil + R(14C) HCO3- 1.33887e-13 11.386 pmc + R(18O) CO3-2 1.99519e-03 -4.9943 permil + R(13C) CO3-2 1.11385e-02 -3.7334 permil + R(14C) CO3-2 1.33503e-13 11.353 pmc + R(13C) CH4(aq) 1.10583e-02 -10.907 permil + R(14C) CH4(aq) 1.31587e-13 11.19 pmc + R(18O) Calcite 2.05263e-03 23.652 permil + R(13C) Calcite 1.11766e-02 -0.3255 permil + R(14C) Calcite 1.34417e-13 11.431 pmc --------------------------------Isotope Alphas--------------------------------- @@ -6994,180 +6963,175 @@ Calcite 1.21e-26 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-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5865e-09 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) 501.21 6217 28.383 -Alpha 13C Calcite/CO2(aq) 90.475 4505.1 10.641 -Alpha 14C Calcite/CO2(aq) 7.594e+12 29658 21.282 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.3275e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.1054e-12 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 6.336e-03 6.317e-03 - Ca 2.953e-03 2.944e-03 - [13C] 7.059e-05 7.038e-05 - [14C] 8.477e-16 8.452e-16 + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.505e-05 6.486e-05 + [14C] 7.796e-16 7.773e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- - pH = 7.346 Charge balance - pe = 10.886 Adjusted to redox equilibrium + pH = 6.989 Charge balance + pe = -1.706 Adjusted to redox equilibrium Activity of water = 0.998 - Ionic strength (mol/kgw) = 8.534e-03 + Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 - Total alkalinity (eq/kg) = 5.905e-03 - Total CO2 (mol/kg) = 6.336e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.843e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 67 (972 overall) + Iterations = 86 (187 overall) Total H = 1.110126e+02 - Total O = 5.541146e+01 + Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.438e-07 2.210e-07 -6.613 -6.656 -0.043 (0) - H3O+ 4.912e-08 4.511e-08 -7.309 -7.346 -0.037 0.00 + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.737 -124.736 0.001 (0) -C(4) 6.336e-03 - HCO3- 5.618e-03 5.102e-03 -2.250 -2.292 -0.042 (0) - CO2 5.187e-04 5.197e-04 -3.285 -3.284 0.001 (0) - CaHCO3+ 1.375e-04 1.253e-04 -3.862 -3.902 -0.040 (0) - CaCO3 1.708e-05 1.711e-05 -4.768 -4.767 0.001 (0) - HC[18O]O2- 1.121e-05 1.018e-05 -4.950 -4.992 -0.042 (0) - HCO2[18O]- 1.121e-05 1.018e-05 -4.950 -4.992 -0.042 (0) - HCO[18O]O- 1.121e-05 1.018e-05 -4.950 -4.992 -0.042 (0) - CO3-2 7.783e-06 5.295e-06 -5.109 -5.276 -0.167 (0) - CO[18O] 2.157e-06 2.161e-06 -5.666 -5.665 0.001 (0) - CaHCO2[18O]+ 2.744e-07 2.500e-07 -6.562 -6.602 -0.040 (0) - CaHC[18O]O2+ 2.744e-07 2.500e-07 -6.562 -6.602 -0.040 (0) - CaHCO[18O]O+ 2.744e-07 2.500e-07 -6.562 -6.602 -0.040 (0) - CaCO2[18O] 1.022e-07 1.024e-07 -6.990 -6.990 0.001 (0) - CO2[18O]-2 4.658e-08 3.169e-08 -7.332 -7.499 -0.167 (0) - HC[18O]2O- 2.236e-08 2.031e-08 -7.650 -7.692 -0.042 (0) - HCO[18O]2- 2.236e-08 2.031e-08 -7.650 -7.692 -0.042 (0) - HC[18O]O[18O]- 2.236e-08 2.031e-08 -7.650 -7.692 -0.042 (0) -Ca 2.953e-03 - Ca+2 2.795e-03 1.924e-03 -2.554 -2.716 -0.162 (0) - CaHCO3+ 1.375e-04 1.253e-04 -3.862 -3.902 -0.040 (0) - CaCO3 1.708e-05 1.711e-05 -4.768 -4.767 0.001 (0) - CaH[13C]O3+ 1.533e-06 1.397e-06 -5.814 -5.855 -0.040 (0) - CaHCO2[18O]+ 2.744e-07 2.500e-07 -6.562 -6.602 -0.040 (0) - CaHC[18O]O2+ 2.744e-07 2.500e-07 -6.562 -6.602 -0.040 (0) - CaHCO[18O]O+ 2.744e-07 2.500e-07 -6.562 -6.602 -0.040 (0) - Ca[13C]O3 1.901e-07 1.905e-07 -6.721 -6.720 0.001 (0) - CaCO2[18O] 1.022e-07 1.024e-07 -6.990 -6.990 0.001 (0) - CaH[13C]O[18O]O+ 3.059e-09 2.787e-09 -8.514 -8.555 -0.040 (0) - CaH[13C]O2[18O]+ 3.059e-09 2.787e-09 -8.514 -8.555 -0.040 (0) - CaH[13C][18O]O2+ 3.059e-09 2.787e-09 -8.514 -8.555 -0.040 (0) -H(0) 4.889e-40 - H2 2.445e-40 2.449e-40 -39.612 -39.611 0.001 (0) -O(0) 1.387e-13 - O2 6.906e-14 6.920e-14 -13.161 -13.160 0.001 (0) - O[18O] 2.756e-16 2.761e-16 -15.560 -15.559 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.693 -126.692 0.001 (0) -[13C](4) 7.059e-05 - H[13C]O3- 6.263e-05 5.688e-05 -4.203 -4.245 -0.042 (0) - [13C]O2 5.733e-06 5.745e-06 -5.242 -5.241 0.001 (0) - CaH[13C]O3+ 1.533e-06 1.397e-06 -5.814 -5.855 -0.040 (0) - Ca[13C]O3 1.901e-07 1.905e-07 -6.721 -6.720 0.001 (0) - H[13C][18O]O2- 1.250e-07 1.135e-07 -6.903 -6.945 -0.042 (0) - H[13C]O2[18O]- 1.250e-07 1.135e-07 -6.903 -6.945 -0.042 (0) - H[13C]O[18O]O- 1.250e-07 1.135e-07 -6.903 -6.945 -0.042 (0) - [13C]O3-2 8.665e-08 5.894e-08 -7.062 -7.230 -0.167 (0) - [13C]O[18O] 2.384e-08 2.389e-08 -7.623 -7.622 0.001 (0) - CaH[13C]O2[18O]+ 3.059e-09 2.787e-09 -8.514 -8.555 -0.040 (0) - CaH[13C]O[18O]O+ 3.059e-09 2.787e-09 -8.514 -8.555 -0.040 (0) - CaH[13C][18O]O2+ 3.059e-09 2.787e-09 -8.514 -8.555 -0.040 (0) - Ca[13C]O2[18O] 1.138e-09 1.140e-09 -8.944 -8.943 0.001 (0) - [13C]O2[18O]-2 5.186e-10 3.528e-10 -9.285 -9.452 -0.167 (0) - H[13C]O[18O]2- 2.493e-10 2.264e-10 -9.603 -9.645 -0.042 (0) - H[13C][18O]2O- 2.493e-10 2.264e-10 -9.603 -9.645 -0.042 (0) - H[13C][18O]O[18O]- 2.493e-10 2.264e-10 -9.603 -9.645 -0.042 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.617 -137.616 0.001 (0) -[14C](4) 8.477e-16 - H[14C]O3- 7.527e-16 6.836e-16 -15.123 -15.165 -0.042 (0) - [14C]O2 6.831e-17 6.844e-17 -16.166 -16.165 0.001 (0) - CaH[14C]O3+ 1.843e-17 1.679e-17 -16.735 -16.775 -0.040 (0) - Ca[14C]O3 2.282e-18 2.286e-18 -17.642 -17.641 0.001 (0) - H[14C]O2[18O]- 1.502e-18 1.364e-18 -17.823 -17.865 -0.042 (0) - H[14C]O[18O]O- 1.502e-18 1.364e-18 -17.823 -17.865 -0.042 (0) - H[14C][18O]O2- 1.502e-18 1.364e-18 -17.823 -17.865 -0.042 (0) - [14C]O3-2 1.040e-18 7.074e-19 -17.983 -18.150 -0.167 (0) - [14C]O[18O] 2.840e-19 2.846e-19 -18.547 -18.546 0.001 (0) - CaH[14C][18O]O2+ 3.676e-20 3.349e-20 -19.435 -19.475 -0.040 (0) - CaH[14C]O[18O]O+ 3.676e-20 3.349e-20 -19.435 -19.475 -0.040 (0) - CaH[14C]O2[18O]+ 3.676e-20 3.349e-20 -19.435 -19.475 -0.040 (0) - Ca[14C]O2[18O] 1.366e-20 1.369e-20 -19.865 -19.864 0.001 (0) - [14C]O2[18O]-2 6.224e-21 4.234e-21 -20.206 -20.373 -0.167 (0) - H[14C]O[18O]2- 2.996e-21 2.721e-21 -20.523 -20.565 -0.042 (0) - H[14C][18O]O[18O]- 2.996e-21 2.721e-21 -20.523 -20.565 -0.042 (0) - H[14C][18O]2O- 2.996e-21 2.721e-21 -20.523 -20.565 -0.042 (0) +C(-4) 1.370e-21 + CH4 1.370e-21 1.373e-21 -20.863 -20.862 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.863e-14 + H2 1.932e-14 1.935e-14 -13.714 -13.713 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.956 -64.955 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.355 -67.354 0.001 (0) +[13C](-4) 1.515e-23 + [13C]H4 1.515e-23 1.518e-23 -22.819 -22.819 0.001 (0) +[13C](4) 6.505e-05 + H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 1.803e-34 + [14C]H4 1.803e-34 1.806e-34 -33.744 -33.743 0.001 (0) +[14C](4) 7.796e-16 + H[14C]O3- 6.297e-16 5.761e-16 -15.201 -15.239 -0.039 (0) + [14C]O2 1.310e-16 1.313e-16 -15.883 -15.882 0.001 (0) + CaH[14C]O3+ 1.330e-17 1.220e-17 -16.876 -16.914 -0.037 (0) + H[14C]O2[18O]- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) + H[14C]O[18O]O- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) + H[14C][18O]O2- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) + Ca[14C]O3 7.290e-19 7.302e-19 -18.137 -18.137 0.001 (0) + [14C]O[18O] 5.449e-19 5.458e-19 -18.264 -18.263 0.001 (0) + [14C]O3-2 3.740e-19 2.620e-19 -18.427 -18.582 -0.155 (0) + CaH[14C]O2[18O]+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0) + CaH[14C]O[18O]O+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0) + CaH[14C][18O]O2+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0) + Ca[14C]O2[18O] 4.364e-21 4.371e-21 -20.360 -20.359 0.001 (0) + H[14C]O[18O]2- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0) + H[14C][18O]2O- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0) + H[14C][18O]O[18O]- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0) + [14C]O2[18O]-2 2.238e-21 1.568e-21 -20.650 -20.805 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HC[18O]O2- 1.121e-05 1.018e-05 -4.950 -4.992 -0.042 (0) - HCO[18O]O- 1.121e-05 1.018e-05 -4.950 -4.992 -0.042 (0) - HCO2[18O]- 1.121e-05 1.018e-05 -4.950 -4.992 -0.042 (0) - CO[18O] 2.157e-06 2.161e-06 -5.666 -5.665 0.001 (0) - CaHCO2[18O]+ 2.744e-07 2.500e-07 -6.562 -6.602 -0.040 (0) - CaHC[18O]O2+ 2.744e-07 2.500e-07 -6.562 -6.602 -0.040 (0) - CaHCO[18O]O+ 2.744e-07 2.500e-07 -6.562 -6.602 -0.040 (0) - H[13C]O2[18O]- 1.250e-07 1.135e-07 -6.903 -6.945 -0.042 (0) - H[13C][18O]O2- 1.250e-07 1.135e-07 -6.903 -6.945 -0.042 (0) - H[13C]O[18O]O- 1.250e-07 1.135e-07 -6.903 -6.945 -0.042 (0) -[18O](0) 2.761e-16 - O[18O] 2.756e-16 2.761e-16 -15.560 -15.559 0.001 (0) - [18O]2 2.749e-19 2.755e-19 -18.561 -18.560 0.001 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.355 -67.354 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.356 -70.355 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -9.14 -10.64 -1.50 [13C][18O]2 - [13C]H4(g) -123.83 -126.69 -2.86 [13C]H4 - [13C]O2(g) -3.77 -5.24 -1.47 [13C]O2 - [13C]O[18O](g) -6.15 -7.94 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.06 -21.56 -1.50 [14C][18O]2 - [14C]H4(g) -134.76 -137.62 -2.86 [14C]H4 - [14C]O2(g) -14.70 -16.16 -1.47 [14C]O2 - [14C]O[18O](g) -17.08 -18.86 -1.79 [14C]O[18O] - [18O]2(g) -16.27 -18.56 -2.29 [18O]2 - C[18O]2(g) -7.18 -8.68 -1.50 C[18O]2 - Ca[13C][18O]3(s) -9.53 -1.37 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -3.67 4.03 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.46 6.73 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.36 1.33 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.45 -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) -7.58 0.59 8.16 CaC[18O]3 - CaCO2[18O](s) -1.72 5.99 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.41 3.29 7.70 CaCO[18O]2 - Calcite 0.49 -7.99 -8.48 CaCO3 - CH4(g) -121.88 -124.74 -2.86 CH4 - CO2(g) -1.82 -3.28 -1.47 CO2 - CO[18O](g) -4.20 -5.98 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.96 -22.82 -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) -19.78 -21.28 -1.50 [14C][18O]2 + [14C]H4(g) -30.88 -33.74 -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) -68.06 -70.36 -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) -20.94 -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) -18.00 -20.86 -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) -10.56 -13.71 -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) -10.27 -13.16 -2.89 O2 - O[18O](g) -12.97 -15.86 -2.89 O[18O] + O2(g) -62.06 -64.96 -2.89 O2 + O[18O](g) -64.76 -67.66 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7191,30 +7155,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-14 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling and reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 32. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -7252,43 +7192,44 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract -Calcite 1.00e-03 - Calcite 9.83e-04 9.83e-04 9.83e-01 - CaCO2[18O](s) 6.05e-06 6.05e-06 6.05e-03 - CaCO[18O]2(s) 1.24e-08 1.24e-08 1.24e-05 - CaC[18O]3(s) 8.50e-12 8.50e-12 8.50e-09 - Ca[13C]O3(s) 1.10e-05 1.10e-05 1.10e-02 - Ca[13C]O2[18O](s) 6.77e-08 6.77e-08 6.77e-05 - Ca[13C]O[18O]2(s) 1.39e-10 1.39e-10 1.39e-07 - Ca[13C][18O]3(s) 9.50e-14 9.50e-14 9.50e-11 - Ca[14C]O3(s) 1.23e-16 1.23e-16 1.23e-13 - Ca[14C]O2[18O](s) 7.55e-19 7.55e-19 7.55e-16 - Ca[14C]O[18O]2(s) 1.55e-21 1.55e-21 1.55e-18 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 1.00e-24 +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07 + Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11 + Ca[14C]O3(s) 6.09e-17 6.09e-17 1.22e-13 + Ca[14C]O2[18O](s) 3.75e-19 3.75e-19 7.49e-16 + Ca[14C]O[18O]2(s) 7.69e-22 7.69e-22 1.54e-18 + Ca[14C][18O]3(s) 5.26e-25 5.25e-25 1.05e-21 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9926 permil - R(13C) 1.11399e-02 -3.6048 permil - R(14C) 1.23957e-13 10.542 pmc + R(13C) 1.11401e-02 -3.5895 permil + R(14C) 1.22977e-13 10.458 pmc R(18O) H2O(l) 1.99519e-03 -4.9941 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil - R(18O) O2(aq) 1.99519e-03 -4.9941 permil - R(13C) CO2(aq) 1.10602e-02 -10.736 permil - R(14C) CO2(aq) 1.22188e-13 10.391 pmc + R(13C) CO2(aq) 1.10603e-02 -10.72 permil + R(14C) CO2(aq) 1.21222e-13 10.309 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9941 permil - R(13C) HCO3- 1.11564e-02 -2.1291 permil - R(14C) HCO3- 1.24323e-13 10.573 pmc + R(13C) HCO3- 1.11566e-02 -2.1137 permil + R(14C) HCO3- 1.23340e-13 10.489 pmc R(18O) CO3-2 1.99519e-03 -4.9941 permil - R(13C) CO3-2 1.11404e-02 -3.5611 permil - R(14C) CO3-2 1.23966e-13 10.542 pmc + R(13C) CO3-2 1.11406e-02 -3.5458 permil + R(14C) CO3-2 1.22986e-13 10.459 pmc + R(13C) CH4(aq) 1.10603e-02 -10.72 permil + R(14C) CH4(aq) 1.21222e-13 10.309 pmc R(18O) Calcite 2.05263e-03 23.652 permil - R(13C) Calcite 1.11785e-02 -0.15262 permil - R(14C) Calcite 1.24816e-13 10.615 pmc + R(13C) Calcite 1.11787e-02 -0.13726 permil + R(14C) Calcite 1.23829e-13 10.531 pmc --------------------------------Isotope Alphas--------------------------------- @@ -7298,14 +7239,15 @@ Calcite 1.00e-03 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-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 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 -1.6317e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7131e-09 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-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.8541e-11 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 @@ -7317,42 +7259,42 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.506e-05 6.487e-05 - [14C] 7.239e-16 7.218e-16 + [14C] 7.182e-16 7.161e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.244 Adjusted to redox equilibrium + pe = -1.821 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.843e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 94 (798 overall) + Iterations = 92 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.462 -124.461 0.001 (0) +C(-4) 1.143e-20 + CH4 1.143e-20 1.145e-20 -19.942 -19.941 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -7360,112 +7302,112 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.868e-40 - H2 2.434e-40 2.438e-40 -39.614 -39.613 0.001 (0) -O(0) 1.400e-13 - O2 6.973e-14 6.985e-14 -13.157 -13.156 0.001 (0) - O[18O] 2.783e-16 2.787e-16 -15.556 -15.555 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.418 -126.417 0.001 (0) +H(0) 6.566e-14 + H2 3.283e-14 3.288e-14 -13.484 -13.483 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.416 -65.416 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.815 -67.815 0.001 (0) +[13C](-4) 1.264e-22 + [13C]H4 1.264e-22 1.266e-22 -21.898 -21.897 0.001 (0) [13C](4) 6.506e-05 - H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) + H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.375 -137.374 0.001 (0) -[14C](4) 7.239e-16 - H[14C]O3- 5.848e-16 5.350e-16 -15.233 -15.272 -0.039 (0) - [14C]O2 1.217e-16 1.219e-16 -15.915 -15.914 0.001 (0) - CaH[14C]O3+ 1.235e-17 1.133e-17 -16.908 -16.946 -0.037 (0) - H[14C][18O]O2- 1.167e-18 1.067e-18 -17.933 -17.972 -0.039 (0) - H[14C]O2[18O]- 1.167e-18 1.067e-18 -17.933 -17.972 -0.039 (0) - H[14C]O[18O]O- 1.167e-18 1.067e-18 -17.933 -17.972 -0.039 (0) - Ca[14C]O3 6.769e-19 6.780e-19 -18.169 -18.169 0.001 (0) - [14C]O[18O] 5.060e-19 5.068e-19 -18.296 -18.295 0.001 (0) - [14C]O3-2 3.473e-19 2.433e-19 -18.459 -18.614 -0.155 (0) - CaH[14C][18O]O2+ 2.464e-20 2.260e-20 -19.608 -19.646 -0.037 (0) - CaH[14C]O[18O]O+ 2.464e-20 2.260e-20 -19.608 -19.646 -0.037 (0) - CaH[14C]O2[18O]+ 2.464e-20 2.260e-20 -19.608 -19.646 -0.037 (0) - Ca[14C]O2[18O] 4.052e-21 4.058e-21 -20.392 -20.392 0.001 (0) - H[14C]O[18O]2- 2.328e-21 2.130e-21 -20.633 -20.672 -0.039 (0) - H[14C][18O]O[18O]- 2.328e-21 2.130e-21 -20.633 -20.672 -0.039 (0) - H[14C][18O]2O- 2.328e-21 2.130e-21 -20.633 -20.672 -0.039 (0) - [14C]O2[18O]-2 2.079e-21 1.456e-21 -20.682 -20.837 -0.155 (0) +[14C](-4) 1.386e-33 + [14C]H4 1.386e-33 1.388e-33 -32.858 -32.858 0.001 (0) +[14C](4) 7.182e-16 + H[14C]O3- 5.801e-16 5.307e-16 -15.236 -15.275 -0.039 (0) + [14C]O2 1.207e-16 1.209e-16 -15.918 -15.918 0.001 (0) + CaH[14C]O3+ 1.225e-17 1.124e-17 -16.912 -16.949 -0.037 (0) + H[14C]O2[18O]- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) + H[14C]O[18O]O- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) + H[14C][18O]O2- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) + Ca[14C]O3 6.716e-19 6.727e-19 -18.173 -18.172 0.001 (0) + [14C]O[18O] 5.020e-19 5.028e-19 -18.299 -18.299 0.001 (0) + [14C]O3-2 3.445e-19 2.413e-19 -18.463 -18.617 -0.155 (0) + CaH[14C]O2[18O]+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0) + CaH[14C]O[18O]O+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0) + CaH[14C][18O]O2+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0) + Ca[14C]O2[18O] 4.020e-21 4.026e-21 -20.396 -20.395 0.001 (0) + H[14C]O[18O]2- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039 (0) + H[14C][18O]2O- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039 (0) + H[14C][18O]O[18O]- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039 (0) + [14C]O2[18O]-2 2.062e-21 1.445e-21 -20.686 -20.840 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.788e-16 - O[18O] 2.783e-16 2.787e-16 -15.556 -15.555 0.001 (0) - [18O]2 2.776e-19 2.781e-19 -18.557 -18.556 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.815 -67.815 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.816 -70.816 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]H4(g) -19.04 -21.90 -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) -19.81 -21.31 -1.50 [14C][18O]2 - [14C]H4(g) -134.51 -137.37 -2.86 [14C]H4 - [14C]O2(g) -14.45 -15.91 -1.47 [14C]O2 - [14C]O[18O](g) -16.83 -18.61 -1.79 [14C]O[18O] - [18O]2(g) -16.27 -18.56 -2.29 [18O]2 + [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 + [14C]H4(g) -30.00 -32.86 -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) -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) -20.97 -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][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) -121.60 -124.46 -2.86 CH4 + CH4(g) -17.08 -19.94 -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) -36.46 -39.61 -3.15 H2 + 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) -10.26 -13.16 -2.89 O2 - O[18O](g) -12.96 -15.86 -2.89 O[18O] + O2(g) -62.52 -65.42 -2.89 O2 + O[18O](g) -65.22 -68.12 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7541,34 +7483,35 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05 Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11 - Ca[14C]O3(s) 5.65e-17 5.65e-17 1.13e-13 - Ca[14C]O2[18O](s) 3.48e-19 3.48e-19 6.96e-16 - Ca[14C]O[18O]2(s) 7.14e-22 7.14e-22 1.43e-18 - Ca[14C][18O]3(s) 4.89e-25 4.88e-25 9.77e-22 + Ca[14C]O3(s) 5.61e-17 5.61e-17 1.12e-13 + Ca[14C]O2[18O](s) 3.45e-19 3.45e-19 6.90e-16 + Ca[14C]O[18O]2(s) 7.09e-22 7.09e-22 1.42e-18 + Ca[14C][18O]3(s) 4.85e-25 4.84e-25 9.70e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9925 permil - R(13C) 1.11418e-02 -3.4307 permil - R(14C) 1.14193e-13 9.7112 pmc + R(13C) 1.11420e-02 -3.4166 permil + R(14C) 1.13290e-13 9.6344 pmc R(18O) H2O(l) 1.99519e-03 -4.994 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil - R(18O) O2(aq) 1.99519e-03 -4.994 permil - R(13C) CO2(aq) 1.10621e-02 -10.563 permil - R(14C) CO2(aq) 1.12563e-13 9.5726 pmc + R(13C) CO2(aq) 1.10623e-02 -10.549 permil + R(14C) CO2(aq) 1.11673e-13 9.4969 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.994 permil - R(13C) HCO3- 1.11583e-02 -1.9547 permil - R(14C) HCO3- 1.14530e-13 9.7399 pmc + R(13C) HCO3- 1.11585e-02 -1.9406 permil + R(14C) HCO3- 1.13625e-13 9.6629 pmc R(18O) CO3-2 1.99519e-03 -4.994 permil - R(13C) CO3-2 1.11423e-02 -3.387 permil - R(14C) CO3-2 1.14202e-13 9.7119 pmc + R(13C) CO3-2 1.11425e-02 -3.3729 permil + R(14C) CO3-2 1.13299e-13 9.6352 pmc + R(13C) CH4(aq) 1.10623e-02 -10.549 permil + R(14C) CH4(aq) 1.11673e-13 9.4969 pmc R(18O) Calcite 2.05263e-03 23.652 permil - R(13C) Calcite 1.11804e-02 0.022049 permil - R(14C) Calcite 1.14984e-13 9.7785 pmc + R(13C) Calcite 1.11806e-02 0.036198 permil + R(14C) Calcite 1.14075e-13 9.7012 pmc --------------------------------Isotope Alphas--------------------------------- @@ -7578,14 +7521,15 @@ Calcite 5.00e-04 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-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 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 -1.608e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6374e-09 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-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.3291e-12 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 @@ -7597,35 +7541,35 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.507e-05 6.488e-05 - [14C] 6.669e-16 6.649e-16 + [14C] 6.616e-16 6.597e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.258 Adjusted to redox equilibrium + pe = -1.829 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.296e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 (130 overall) + Iterations = 51 (152 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.578 -124.578 0.001 (0) +C(-4) 1.310e-20 + CH4 1.310e-20 1.312e-20 -19.883 -19.882 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -7637,11 +7581,11 @@ C(4) 5.840e-03 CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 @@ -7650,17 +7594,17 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.551e-40 - H2 2.276e-40 2.279e-40 -39.643 -39.642 0.001 (0) -O(0) 1.602e-13 - O2 7.978e-14 7.991e-14 -13.098 -13.097 0.001 (0) - O[18O] 3.183e-16 3.189e-16 -15.497 -15.496 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.535 -126.534 0.001 (0) +H(0) 6.793e-14 + H2 3.397e-14 3.402e-14 -13.469 -13.468 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.446 -65.445 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.845 -67.844 0.001 (0) +[13C](-4) 1.449e-22 + [13C]H4 1.449e-22 1.452e-22 -21.839 -21.838 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -7671,60 +7615,60 @@ O(0) 1.602e-13 Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.527 -137.526 0.001 (0) -[14C](4) 6.669e-16 - H[14C]O3- 5.387e-16 4.928e-16 -15.269 -15.307 -0.039 (0) - [14C]O2 1.121e-16 1.123e-16 -15.950 -15.950 0.001 (0) - CaH[14C]O3+ 1.138e-17 1.044e-17 -16.944 -16.982 -0.037 (0) - H[14C][18O]O2- 1.075e-18 9.833e-19 -17.969 -18.007 -0.039 (0) - H[14C]O2[18O]- 1.075e-18 9.833e-19 -17.969 -18.007 -0.039 (0) - H[14C]O[18O]O- 1.075e-18 9.833e-19 -17.969 -18.007 -0.039 (0) - Ca[14C]O3 6.236e-19 6.246e-19 -18.205 -18.204 0.001 (0) - [14C]O[18O] 4.661e-19 4.669e-19 -18.332 -18.331 0.001 (0) - [14C]O3-2 3.199e-19 2.241e-19 -18.495 -18.650 -0.155 (0) - CaH[14C][18O]O2+ 2.270e-20 2.082e-20 -19.644 -19.682 -0.037 (0) - CaH[14C]O[18O]O+ 2.270e-20 2.082e-20 -19.644 -19.682 -0.037 (0) - CaH[14C]O2[18O]+ 2.270e-20 2.082e-20 -19.644 -19.682 -0.037 (0) - Ca[14C]O2[18O] 3.733e-21 3.739e-21 -20.428 -20.427 0.001 (0) - H[14C][18O]O[18O]- 2.144e-21 1.962e-21 -20.669 -20.707 -0.039 (0) - H[14C][18O]2O- 2.144e-21 1.962e-21 -20.669 -20.707 -0.039 (0) - H[14C]O[18O]2- 2.144e-21 1.962e-21 -20.669 -20.707 -0.039 (0) - [14C]O2[18O]-2 1.915e-21 1.341e-21 -20.718 -20.872 -0.155 (0) +[14C](-4) 1.463e-33 + [14C]H4 1.463e-33 1.465e-33 -32.835 -32.834 0.001 (0) +[14C](4) 6.616e-16 + H[14C]O3- 5.344e-16 4.889e-16 -15.272 -15.311 -0.039 (0) + [14C]O2 1.112e-16 1.114e-16 -15.954 -15.953 0.001 (0) + CaH[14C]O3+ 1.129e-17 1.035e-17 -16.947 -16.985 -0.037 (0) + H[14C]O2[18O]- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) + H[14C]O[18O]O- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) + H[14C][18O]O2- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) + Ca[14C]O3 6.187e-19 6.197e-19 -18.209 -18.208 0.001 (0) + [14C]O[18O] 4.624e-19 4.632e-19 -18.335 -18.334 0.001 (0) + [14C]O3-2 3.174e-19 2.223e-19 -18.498 -18.653 -0.155 (0) + CaH[14C]O2[18O]+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0) + CaH[14C]O[18O]O+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0) + CaH[14C][18O]O2+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0) + Ca[14C]O2[18O] 3.703e-21 3.709e-21 -20.431 -20.431 0.001 (0) + H[14C]O[18O]2- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) + H[14C][18O]2O- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) + H[14C][18O]O[18O]- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) + [14C]O2[18O]-2 1.900e-21 1.331e-21 -20.721 -20.876 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.190e-16 - O[18O] 3.183e-16 3.189e-16 -15.497 -15.496 0.001 (0) - [18O]2 3.176e-19 3.181e-19 -18.498 -18.497 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.845 -67.844 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.846 -70.845 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) -123.67 -126.53 -2.86 [13C]H4 + [13C]H4(g) -18.98 -21.84 -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) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -134.67 -137.53 -2.86 [14C]H4 + [14C]H4(g) -29.97 -32.83 -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) -16.21 -18.50 -2.29 [18O]2 + [14C]O[18O](g) -16.87 -18.65 -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] @@ -7738,14 +7682,14 @@ O(0) 1.602e-13 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 + CH4(g) -17.02 -19.88 -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) -36.49 -39.64 -3.15 H2 + 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) -10.21 -13.10 -2.89 O2 - O[18O](g) -12.91 -15.80 -2.89 O[18O] + O2(g) -62.55 -65.45 -2.89 O2 + O[18O](g) -65.25 -68.15 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7821,34 +7765,35 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05 Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.51e-11 - Ca[14C]O3(s) 5.21e-17 5.21e-17 1.04e-13 - Ca[14C]O2[18O](s) 3.21e-19 3.21e-19 6.41e-16 - Ca[14C]O[18O]2(s) 6.58e-22 6.58e-22 1.32e-18 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[14C]O3(s) 5.16e-17 5.16e-17 1.03e-13 + Ca[14C]O2[18O](s) 3.18e-19 3.18e-19 6.36e-16 + Ca[14C]O[18O]2(s) 6.53e-22 6.53e-22 1.31e-18 + Ca[14C][18O]3(s) 4.47e-25 4.46e-25 8.93e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9923 permil - R(13C) 1.11436e-02 -3.2703 permil - R(14C) 1.05198e-13 8.9462 pmc + R(13C) 1.11438e-02 -3.2573 permil + R(14C) 1.04366e-13 8.8755 pmc R(18O) H2O(l) 1.99519e-03 -4.9939 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil - R(18O) O2(aq) 1.99519e-03 -4.9939 permil - R(13C) CO2(aq) 1.10639e-02 -10.403 permil - R(14C) CO2(aq) 1.03696e-13 8.8186 pmc + R(13C) CO2(aq) 1.10640e-02 -10.391 permil + R(14C) CO2(aq) 1.02877e-13 8.7488 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9939 permil - R(13C) HCO3- 1.11601e-02 -1.7941 permil - R(14C) HCO3- 1.05508e-13 8.9727 pmc + R(13C) HCO3- 1.11603e-02 -1.7811 permil + R(14C) HCO3- 1.04674e-13 8.9017 pmc R(18O) CO3-2 1.99519e-03 -4.9939 permil - R(13C) CO3-2 1.11441e-02 -3.2266 permil - R(14C) CO3-2 1.05206e-13 8.9469 pmc + R(13C) CO3-2 1.11443e-02 -3.2136 permil + R(14C) CO3-2 1.04374e-13 8.8762 pmc + R(13C) CH4(aq) 1.10640e-02 -10.391 permil + R(14C) CH4(aq) 1.02877e-13 8.7488 pmc R(18O) Calcite 2.05263e-03 23.652 permil - R(13C) Calcite 1.11822e-02 0.18301 permil - R(14C) Calcite 1.05927e-13 9.0082 pmc + R(13C) Calcite 1.11824e-02 0.19604 permil + R(14C) Calcite 1.05089e-13 8.937 pmc --------------------------------Isotope Alphas--------------------------------- @@ -7858,14 +7803,15 @@ Calcite 5.00e-04 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 -2.2725e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 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 -1.6237e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6239e-09 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 -8.4377e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2546e-11 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 @@ -7877,42 +7823,42 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.508e-05 6.489e-05 - [14C] 6.143e-16 6.126e-16 + [14C] 6.095e-16 6.077e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.277 Adjusted to redox equilibrium + pe = -1.784 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.295e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 92 (193 overall) + Iterations = 118 (219 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.724 -124.723 0.001 (0) +C(-4) 5.806e-21 + CH4 5.806e-21 5.815e-21 -20.236 -20.235 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -7920,8 +7866,8 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 @@ -7930,24 +7876,24 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.186e-40 - H2 2.093e-40 2.096e-40 -39.679 -39.679 0.001 (0) -O(0) 1.894e-13 - O2 9.433e-14 9.448e-14 -13.025 -13.025 0.001 (0) - O[18O] 3.764e-16 3.770e-16 -15.424 -15.424 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.680 -126.679 0.001 (0) +H(0) 5.543e-14 + H2 2.771e-14 2.776e-14 -13.557 -13.557 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.269 -65.269 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.668 -67.668 0.001 (0) +[13C](-4) 6.423e-23 + [13C]H4 6.423e-23 6.434e-23 -22.192 -22.192 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) @@ -7955,77 +7901,77 @@ O(0) 1.894e-13 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.708 -137.708 0.001 (0) -[14C](4) 6.143e-16 - H[14C]O3- 4.963e-16 4.540e-16 -15.304 -15.343 -0.039 (0) - [14C]O2 1.033e-16 1.034e-16 -15.986 -15.985 0.001 (0) - CaH[14C]O3+ 1.048e-17 9.613e-18 -16.980 -17.017 -0.037 (0) - H[14C][18O]O2- 9.901e-19 9.058e-19 -18.004 -18.043 -0.039 (0) - H[14C]O2[18O]- 9.901e-19 9.058e-19 -18.004 -18.043 -0.039 (0) - H[14C]O[18O]O- 9.901e-19 9.058e-19 -18.004 -18.043 -0.039 (0) - Ca[14C]O3 5.745e-19 5.754e-19 -18.241 -18.240 0.001 (0) - [14C]O[18O] 4.294e-19 4.301e-19 -18.367 -18.366 0.001 (0) - [14C]O3-2 2.947e-19 2.065e-19 -18.531 -18.685 -0.155 (0) - CaH[14C][18O]O2+ 2.091e-20 1.918e-20 -19.680 -19.717 -0.037 (0) - CaH[14C]O[18O]O+ 2.091e-20 1.918e-20 -19.680 -19.717 -0.037 (0) - CaH[14C]O2[18O]+ 2.091e-20 1.918e-20 -19.680 -19.717 -0.037 (0) - Ca[14C]O2[18O] 3.439e-21 3.444e-21 -20.464 -20.463 0.001 (0) - H[14C][18O]2O- 1.975e-21 1.807e-21 -20.704 -20.743 -0.039 (0) - H[14C]O[18O]2- 1.975e-21 1.807e-21 -20.704 -20.743 -0.039 (0) - H[14C][18O]O[18O]- 1.975e-21 1.807e-21 -20.704 -20.743 -0.039 (0) - [14C]O2[18O]-2 1.764e-21 1.236e-21 -20.754 -20.908 -0.155 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 5.973e-34 + [14C]H4 5.973e-34 5.983e-34 -33.224 -33.223 0.001 (0) +[14C](4) 6.095e-16 + H[14C]O3- 4.923e-16 4.504e-16 -15.308 -15.346 -0.039 (0) + [14C]O2 1.024e-16 1.026e-16 -15.990 -15.989 0.001 (0) + CaH[14C]O3+ 1.040e-17 9.537e-18 -16.983 -17.021 -0.037 (0) + H[14C]O2[18O]- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) + H[14C]O[18O]O- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) + H[14C][18O]O2- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) + Ca[14C]O3 5.699e-19 5.709e-19 -18.244 -18.243 0.001 (0) + [14C]O[18O] 4.260e-19 4.267e-19 -18.371 -18.370 0.001 (0) + [14C]O3-2 2.924e-19 2.048e-19 -18.534 -18.689 -0.155 (0) + CaH[14C]O2[18O]+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0) + CaH[14C]O[18O]O+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0) + CaH[14C][18O]O2+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0) + Ca[14C]O2[18O] 3.411e-21 3.417e-21 -20.467 -20.466 0.001 (0) + H[14C]O[18O]2- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0) + H[14C][18O]2O- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0) + H[14C][18O]O[18O]- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0) + [14C]O2[18O]-2 1.750e-21 1.226e-21 -20.757 -20.912 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.772e-16 - O[18O] 3.764e-16 3.770e-16 -15.424 -15.424 0.001 (0) - [18O]2 3.755e-19 3.761e-19 -18.425 -18.425 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.668 -67.668 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.669 -70.669 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) -123.82 -126.68 -2.86 [13C]H4 + [13C]H4(g) -19.33 -22.19 -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) -134.85 -137.71 -2.86 [14C]H4 + [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 + [14C]H4(g) -30.36 -33.22 -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) -16.13 -18.42 -2.29 [18O]2 + [18O]2(g) -68.38 -70.67 -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) -21.05 -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]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) -121.86 -124.72 -2.86 CH4 + CH4(g) -17.38 -20.24 -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) -36.53 -39.68 -3.15 H2 + H2(g) -10.41 -13.56 -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) -10.13 -13.02 -2.89 O2 - O[18O](g) -12.83 -15.72 -2.89 O[18O] + O2(g) -62.38 -65.27 -2.89 O2 + O[18O](g) -65.08 -67.97 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8101,34 +8047,35 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05 Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.51e-11 - Ca[14C]O3(s) 4.80e-17 4.80e-17 9.59e-14 - Ca[14C]O2[18O](s) 2.95e-19 2.95e-19 5.91e-16 - Ca[14C]O[18O]2(s) 6.06e-22 6.06e-22 1.21e-18 - Ca[14C][18O]3(s) 4.15e-25 4.14e-25 8.29e-22 + Ca[14C]O3(s) 4.76e-17 4.76e-17 9.52e-14 + Ca[14C]O2[18O](s) 2.93e-19 2.93e-19 5.86e-16 + Ca[14C]O[18O]2(s) 6.01e-22 6.01e-22 1.20e-18 + Ca[14C][18O]3(s) 4.11e-25 4.10e-25 8.23e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9922 permil - R(13C) 1.11453e-02 -3.1225 permil - R(14C) 9.69112e-14 8.2415 pmc + R(13C) 1.11454e-02 -3.1105 permil + R(14C) 9.61451e-14 8.1764 pmc R(18O) H2O(l) 1.99519e-03 -4.9937 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil - R(18O) O2(aq) 1.99519e-03 -4.9937 permil - R(13C) CO2(aq) 1.10655e-02 -10.257 permil - R(14C) CO2(aq) 9.55280e-14 8.1239 pmc + R(13C) CO2(aq) 1.10657e-02 -10.245 permil + R(14C) CO2(aq) 9.47729e-14 8.0597 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9937 permil - R(13C) HCO3- 1.11618e-02 -1.6461 permil - R(14C) HCO3- 9.71974e-14 8.2659 pmc + R(13C) HCO3- 1.11619e-02 -1.6341 permil + R(14C) HCO3- 9.64291e-14 8.2005 pmc R(18O) CO3-2 1.99519e-03 -4.9937 permil - R(13C) CO3-2 1.11458e-02 -3.0788 permil - R(14C) CO3-2 9.69186e-14 8.2422 pmc + R(13C) CO3-2 1.11459e-02 -3.0668 permil + R(14C) CO3-2 9.61525e-14 8.177 pmc + R(13C) CH4(aq) 1.10657e-02 -10.245 permil + R(14C) CH4(aq) 9.47729e-14 8.0597 pmc R(18O) Calcite 2.05263e-03 23.653 permil - R(13C) Calcite 1.11839e-02 0.33131 permil - R(14C) Calcite 9.75828e-14 8.2987 pmc + R(13C) Calcite 1.11840e-02 0.34333 permil + R(14C) Calcite 9.68115e-14 8.2331 pmc --------------------------------Isotope Alphas--------------------------------- @@ -8138,14 +8085,15 @@ Calcite 5.00e-04 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 -2.2743e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 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 -1.6394e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6355e-09 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-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1213e-11 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 @@ -8157,51 +8105,51 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.509e-05 6.490e-05 - [14C] 5.660e-16 5.643e-16 + [14C] 5.615e-16 5.598e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.269 Adjusted to redox equilibrium + pe = -1.775 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.295e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 35 (136 overall) + Iterations = 113 (214 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.668 -124.667 0.001 (0) +C(-4) 4.840e-21 + CH4 4.840e-21 4.848e-21 -20.315 -20.314 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 @@ -8210,81 +8158,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.324e-40 - H2 2.162e-40 2.165e-40 -39.665 -39.664 0.001 (0) -O(0) 1.775e-13 - O2 8.841e-14 8.855e-14 -13.054 -13.053 0.001 (0) - O[18O] 3.528e-16 3.534e-16 -15.453 -15.452 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.624 -126.623 0.001 (0) +H(0) 5.296e-14 + H2 2.648e-14 2.653e-14 -13.577 -13.576 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.230 -65.229 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.629 -67.628 0.001 (0) +[13C](-4) 5.356e-23 + [13C]H4 5.356e-23 5.365e-23 -22.271 -22.270 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.688 -137.687 0.001 (0) -[14C](4) 5.660e-16 - H[14C]O3- 4.572e-16 4.182e-16 -15.340 -15.379 -0.039 (0) - [14C]O2 9.513e-17 9.528e-17 -16.022 -16.021 0.001 (0) - CaH[14C]O3+ 9.654e-18 8.856e-18 -17.015 -17.053 -0.037 (0) - H[14C][18O]O2- 9.121e-19 8.345e-19 -18.040 -18.079 -0.039 (0) - H[14C]O2[18O]- 9.121e-19 8.345e-19 -18.040 -18.079 -0.039 (0) - H[14C]O[18O]O- 9.121e-19 8.345e-19 -18.040 -18.079 -0.039 (0) - Ca[14C]O3 5.292e-19 5.301e-19 -18.276 -18.276 0.001 (0) - [14C]O[18O] 3.956e-19 3.962e-19 -18.403 -18.402 0.001 (0) - [14C]O3-2 2.715e-19 1.902e-19 -18.566 -18.721 -0.155 (0) - CaH[14C][18O]O2+ 1.926e-20 1.767e-20 -19.715 -19.753 -0.037 (0) - CaH[14C]O[18O]O+ 1.926e-20 1.767e-20 -19.715 -19.753 -0.037 (0) - CaH[14C]O2[18O]+ 1.926e-20 1.767e-20 -19.715 -19.753 -0.037 (0) - Ca[14C]O2[18O] 3.168e-21 3.173e-21 -20.499 -20.499 0.001 (0) - H[14C]O[18O]2- 1.820e-21 1.665e-21 -20.740 -20.779 -0.039 (0) - H[14C][18O]O[18O]- 1.820e-21 1.665e-21 -20.740 -20.779 -0.039 (0) - H[14C][18O]2O- 1.820e-21 1.665e-21 -20.740 -20.779 -0.039 (0) - [14C]O2[18O]-2 1.625e-21 1.138e-21 -20.789 -20.944 -0.155 (0) +[14C](-4) 4.587e-34 + [14C]H4 4.587e-34 4.595e-34 -33.338 -33.338 0.001 (0) +[14C](4) 5.615e-16 + H[14C]O3- 4.536e-16 4.149e-16 -15.343 -15.382 -0.039 (0) + [14C]O2 9.438e-17 9.453e-17 -16.025 -16.024 0.001 (0) + CaH[14C]O3+ 9.578e-18 8.786e-18 -17.019 -17.056 -0.037 (0) + H[14C]O2[18O]- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) + H[14C]O[18O]O- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) + H[14C][18O]O2- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) + Ca[14C]O3 5.250e-19 5.259e-19 -18.280 -18.279 0.001 (0) + [14C]O[18O] 3.924e-19 3.931e-19 -18.406 -18.406 0.001 (0) + [14C]O3-2 2.693e-19 1.887e-19 -18.570 -18.724 -0.155 (0) + CaH[14C]O2[18O]+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0) + CaH[14C]O[18O]O+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0) + CaH[14C][18O]O2+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0) + Ca[14C]O2[18O] 3.143e-21 3.148e-21 -20.503 -20.502 0.001 (0) + H[14C]O[18O]2- 1.805e-21 1.652e-21 -20.743 -20.782 -0.039 (0) + H[14C][18O]2O- 1.805e-21 1.652e-21 -20.743 -20.782 -0.039 (0) + H[14C][18O]O[18O]- 1.805e-21 1.652e-21 -20.743 -20.782 -0.039 (0) + [14C]O2[18O]-2 1.612e-21 1.129e-21 -20.793 -20.947 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.535e-16 - O[18O] 3.528e-16 3.534e-16 -15.453 -15.452 0.001 (0) - [18O]2 3.519e-19 3.525e-19 -18.454 -18.453 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.629 -67.628 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.630 -70.629 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) -123.76 -126.62 -2.86 [13C]H4 + [13C]H4(g) -19.41 -22.27 -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) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -134.83 -137.69 -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) -16.16 -18.45 -2.29 [18O]2 + [14C]H4(g) -30.48 -33.34 -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) -68.34 -70.63 -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] @@ -8298,14 +8246,14 @@ O(0) 1.775e-13 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) -121.81 -124.67 -2.86 CH4 + CH4(g) -17.45 -20.31 -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) -36.51 -39.66 -3.15 H2 + H2(g) -10.43 -13.58 -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) -10.16 -13.05 -2.89 O2 - O[18O](g) -12.86 -15.75 -2.89 O[18O] + O2(g) -62.34 -65.23 -2.89 O2 + O[18O](g) -65.04 -67.93 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8381,34 +8329,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05 Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.51e-11 - Ca[14C]O3(s) 4.42e-17 4.42e-17 8.84e-14 - Ca[14C]O2[18O](s) 2.72e-19 2.72e-19 5.44e-16 - Ca[14C]O[18O]2(s) 5.58e-22 5.58e-22 1.12e-18 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[14C]O3(s) 4.38e-17 4.38e-17 8.77e-14 + Ca[14C]O2[18O](s) 2.70e-19 2.70e-19 5.40e-16 + Ca[14C]O[18O]2(s) 5.54e-22 5.54e-22 1.11e-18 + Ca[14C][18O]3(s) 3.79e-25 3.78e-25 7.58e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9921 permil - R(13C) 1.11468e-02 -2.9863 permil - R(14C) 8.92774e-14 7.5923 pmc + R(13C) 1.11469e-02 -2.9753 permil + R(14C) 8.85717e-14 7.5323 pmc R(18O) H2O(l) 1.99519e-03 -4.9936 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9936 permil - R(13C) CO2(aq) 1.10670e-02 -10.122 permil - R(14C) CO2(aq) 8.80032e-14 7.484 pmc + R(13C) CO2(aq) 1.10672e-02 -10.111 permil + R(14C) CO2(aq) 8.73076e-14 7.4248 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9936 permil - R(13C) HCO3- 1.11633e-02 -1.5097 permil - R(14C) HCO3- 8.95411e-14 7.6148 pmc + R(13C) HCO3- 1.11634e-02 -1.4986 permil + R(14C) HCO3- 8.88333e-14 7.5546 pmc R(18O) CO3-2 1.99519e-03 -4.9936 permil - R(13C) CO3-2 1.11473e-02 -2.9426 permil - R(14C) CO3-2 8.92843e-14 7.5929 pmc + R(13C) CO3-2 1.11474e-02 -2.9316 permil + R(14C) CO3-2 8.85785e-14 7.5329 pmc R(18O) Calcite 2.05263e-03 23.653 permil - R(13C) Calcite 1.11854e-02 0.46798 permil - R(14C) Calcite 8.98961e-14 7.645 pmc + R(13C) Calcite 1.11856e-02 0.47905 permil + R(14C) Calcite 8.91855e-14 7.5845 pmc --------------------------------Isotope Alphas--------------------------------- @@ -8418,12 +8366,12 @@ Calcite 5.00e-04 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 -2.2351e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2539e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 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 -1.5361e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6162e-09 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 @@ -8437,35 +8385,35 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.510e-05 6.491e-05 - [14C] 5.214e-16 5.198e-16 + [14C] 5.172e-16 5.157e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.278 Adjusted to redox equilibrium + pe = 10.740 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.295e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 54 (155 overall) + Iterations = 81 (182 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.738 -124.737 0.001 (0) + CH4 0.000e+00 0.000e+00 -120.436 -120.435 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -8480,8 +8428,8 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 @@ -8490,17 +8438,17 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.152e-40 - H2 2.076e-40 2.079e-40 -39.683 -39.682 0.001 (0) -O(0) 1.925e-13 - O2 9.587e-14 9.603e-14 -13.018 -13.018 0.001 (0) - O[18O] 3.826e-16 3.832e-16 -15.417 -15.417 0.001 (0) +H(0) 4.942e-39 + H2 2.471e-39 2.475e-39 -38.607 -38.606 0.001 (0) +O(0) 1.359e-15 + O2 6.767e-16 6.779e-16 -15.170 -15.169 0.001 (0) + O[18O] 2.700e-18 2.705e-18 -17.569 -17.568 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.694 -126.693 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -122.392 -122.391 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -8510,82 +8458,82 @@ O(0) 1.925e-13 H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-08 2.187e-08 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.794 -137.793 0.001 (0) -[14C](4) 5.214e-16 - H[14C]O3- 4.212e-16 3.853e-16 -15.376 -15.414 -0.039 (0) - [14C]O2 8.763e-17 8.778e-17 -16.057 -16.057 0.001 (0) - CaH[14C]O3+ 8.893e-18 8.158e-18 -17.051 -17.088 -0.037 (0) - H[14C][18O]O2- 8.403e-19 7.688e-19 -18.076 -18.114 -0.039 (0) - H[14C]O2[18O]- 8.403e-19 7.688e-19 -18.076 -18.114 -0.039 (0) - H[14C]O[18O]O- 8.403e-19 7.688e-19 -18.076 -18.114 -0.039 (0) - Ca[14C]O3 4.875e-19 4.883e-19 -18.312 -18.311 0.001 (0) - [14C]O[18O] 3.644e-19 3.650e-19 -18.438 -18.438 0.001 (0) - [14C]O3-2 2.501e-19 1.752e-19 -18.602 -18.756 -0.155 (0) - CaH[14C][18O]O2+ 1.774e-20 1.628e-20 -19.751 -19.788 -0.037 (0) - CaH[14C]O[18O]O+ 1.774e-20 1.628e-20 -19.751 -19.788 -0.037 (0) - CaH[14C]O2[18O]+ 1.774e-20 1.628e-20 -19.751 -19.788 -0.037 (0) - Ca[14C]O2[18O] 2.918e-21 2.923e-21 -20.535 -20.534 0.001 (0) - H[14C][18O]O[18O]- 1.677e-21 1.534e-21 -20.776 -20.814 -0.039 (0) - H[14C][18O]2O- 1.677e-21 1.534e-21 -20.776 -20.814 -0.039 (0) - H[14C]O[18O]2- 1.677e-21 1.534e-21 -20.776 -20.814 -0.039 (0) - [14C]O2[18O]-2 1.497e-21 1.049e-21 -20.825 -20.979 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -133.495 -133.494 0.001 (0) +[14C](4) 5.172e-16 + H[14C]O3- 4.178e-16 3.823e-16 -15.379 -15.418 -0.039 (0) + [14C]O2 8.694e-17 8.708e-17 -16.061 -16.060 0.001 (0) + CaH[14C]O3+ 8.823e-18 8.094e-18 -17.054 -17.092 -0.037 (0) + H[14C]O2[18O]- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) + H[14C]O[18O]O- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) + H[14C][18O]O2- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) + Ca[14C]O3 4.837e-19 4.845e-19 -18.315 -18.315 0.001 (0) + [14C]O[18O] 3.615e-19 3.621e-19 -18.442 -18.441 0.001 (0) + [14C]O3-2 2.481e-19 1.738e-19 -18.605 -18.760 -0.155 (0) + CaH[14C]O2[18O]+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0) + CaH[14C]O[18O]O+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0) + CaH[14C][18O]O2+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0) + Ca[14C]O2[18O] 2.895e-21 2.900e-21 -20.538 -20.538 0.001 (0) + H[14C]O[18O]2- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0) + H[14C][18O]2O- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0) + H[14C][18O]O[18O]- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0) + [14C]O2[18O]-2 1.485e-21 1.040e-21 -20.828 -20.983 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.833e-16 - O[18O] 3.826e-16 3.832e-16 -15.417 -15.417 0.001 (0) - [18O]2 3.816e-19 3.823e-19 -18.418 -18.418 0.001 (0) +[18O](0) 2.706e-18 + O[18O] 2.700e-18 2.705e-18 -17.569 -17.568 0.001 (0) + [18O]2 2.694e-21 2.698e-21 -20.570 -20.569 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) -123.83 -126.69 -2.86 [13C]H4 + [13C]H4(g) -119.53 -122.39 -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) -134.93 -137.79 -2.86 [14C]H4 + [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 + [14C]H4(g) -130.63 -133.49 -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) -16.13 -18.42 -2.29 [18O]2 + [18O]2(g) -18.28 -20.57 -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) -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 + 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) -121.88 -124.74 -2.86 CH4 + CH4(g) -117.57 -120.43 -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) -36.53 -39.68 -3.15 H2 + H2(g) -35.46 -38.61 -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) -10.13 -13.02 -2.89 O2 - O[18O](g) -12.83 -15.72 -2.89 O[18O] + O2(g) -12.28 -15.17 -2.89 O2 + O[18O](g) -14.98 -17.87 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8655,34 +8603,35 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.51e-11 - Ca[14C]O3(s) 4.07e-17 4.07e-17 8.14e-14 - Ca[14C]O2[18O](s) 2.51e-19 2.51e-19 5.01e-16 - Ca[14C]O[18O]2(s) 5.14e-22 5.14e-22 1.03e-18 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[14C]O3(s) 4.04e-17 4.04e-17 8.08e-14 + Ca[14C]O2[18O](s) 2.49e-19 2.49e-19 4.97e-16 + Ca[14C]O[18O]2(s) 5.10e-22 5.10e-22 1.02e-18 + Ca[14C][18O]3(s) 3.49e-25 3.48e-25 6.98e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9919 permil - R(13C) 1.11482e-02 -2.8608 permil - R(14C) 8.22449e-14 6.9943 pmc + R(13C) 1.11483e-02 -2.8506 permil + R(14C) 8.15948e-14 6.939 pmc R(18O) H2O(l) 1.99519e-03 -4.9934 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil - R(18O) O2(aq) 1.99519e-03 -4.9934 permil - R(13C) CO2(aq) 1.10684e-02 -9.9969 permil - R(14C) CO2(aq) 8.10711e-14 6.8945 pmc + R(13C) CO2(aq) 1.10685e-02 -9.9868 permil + R(14C) CO2(aq) 8.04302e-14 6.84 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9934 permil - R(13C) HCO3- 1.11647e-02 -1.384 permil - R(14C) HCO3- 8.24878e-14 7.0149 pmc + R(13C) HCO3- 1.11648e-02 -1.3738 permil + R(14C) HCO3- 8.18358e-14 6.9595 pmc R(18O) CO3-2 1.99519e-03 -4.9934 permil - R(13C) CO3-2 1.11487e-02 -2.8171 permil - R(14C) CO3-2 8.22513e-14 6.9948 pmc + R(13C) CO3-2 1.11488e-02 -2.8069 permil + R(14C) CO3-2 8.16011e-14 6.9395 pmc + R(13C) CH4(aq) 1.10685e-02 -9.9868 permil + R(14C) CH4(aq) 8.04302e-14 6.84 pmc R(18O) Calcite 2.05263e-03 23.653 permil - R(13C) Calcite 1.11868e-02 0.59393 permil - R(14C) Calcite 8.28149e-14 7.0428 pmc + R(13C) Calcite 1.11870e-02 0.60412 permil + R(14C) Calcite 8.21603e-14 6.9871 pmc --------------------------------Isotope Alphas--------------------------------- @@ -8692,14 +8641,15 @@ Calcite 5.00e-04 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-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 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 -1.6698e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6684e-09 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-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-11 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 @@ -8711,51 +8661,51 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.510e-05 6.491e-05 - [14C] 4.803e-16 4.789e-16 + [14C] 4.765e-16 4.751e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.282 Adjusted to redox equilibrium + pe = -1.375 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.295e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 64 + Iterations = 71 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.767 -124.766 0.001 (0) +C(-4) 3.093e-24 + CH4 3.093e-24 3.099e-24 -23.510 -23.509 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 @@ -8764,87 +8714,87 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.083e-40 - H2 2.042e-40 2.045e-40 -39.690 -39.689 0.001 (0) -O(0) 1.990e-13 - O2 9.912e-14 9.928e-14 -13.004 -13.003 0.001 (0) - O[18O] 3.955e-16 3.962e-16 -15.403 -15.402 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.723 -126.722 0.001 (0) +H(0) 8.421e-15 + H2 4.211e-15 4.218e-15 -14.376 -14.375 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.633 -63.632 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.032 -66.031 0.001 (0) +[13C](-4) 3.424e-26 + [13C]H4 3.424e-26 3.430e-26 -25.465 -25.465 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.858 -137.857 0.001 (0) -[14C](4) 4.803e-16 - H[14C]O3- 3.880e-16 3.550e-16 -15.411 -15.450 -0.039 (0) - [14C]O2 8.073e-17 8.086e-17 -16.093 -16.092 0.001 (0) - CaH[14C]O3+ 8.193e-18 7.516e-18 -17.087 -17.124 -0.037 (0) - H[14C][18O]O2- 7.741e-19 7.082e-19 -18.111 -18.150 -0.039 (0) - H[14C]O2[18O]- 7.741e-19 7.082e-19 -18.111 -18.150 -0.039 (0) - H[14C]O[18O]O- 7.741e-19 7.082e-19 -18.111 -18.150 -0.039 (0) - Ca[14C]O3 4.491e-19 4.499e-19 -18.348 -18.347 0.001 (0) - [14C]O[18O] 3.357e-19 3.363e-19 -18.474 -18.473 0.001 (0) - [14C]O3-2 2.304e-19 1.614e-19 -18.638 -18.792 -0.155 (0) - CaH[14C][18O]O2+ 1.635e-20 1.500e-20 -19.787 -19.824 -0.037 (0) - CaH[14C]O[18O]O+ 1.635e-20 1.500e-20 -19.787 -19.824 -0.037 (0) - CaH[14C]O2[18O]+ 1.635e-20 1.500e-20 -19.787 -19.824 -0.037 (0) - Ca[14C]O2[18O] 2.688e-21 2.693e-21 -20.571 -20.570 0.001 (0) - H[14C][18O]2O- 1.544e-21 1.413e-21 -20.811 -20.850 -0.039 (0) - H[14C]O[18O]2- 1.544e-21 1.413e-21 -20.811 -20.850 -0.039 (0) - H[14C][18O]O[18O]- 1.544e-21 1.413e-21 -20.811 -20.850 -0.039 (0) - [14C]O2[18O]-2 1.379e-21 9.661e-22 -20.860 -21.015 -0.155 (0) +[14C](-4) 2.488e-37 + [14C]H4 2.488e-37 2.492e-37 -36.604 -36.603 0.001 (0) +[14C](4) 4.765e-16 + H[14C]O3- 3.849e-16 3.521e-16 -15.415 -15.453 -0.039 (0) + [14C]O2 8.009e-17 8.022e-17 -16.096 -16.096 0.001 (0) + CaH[14C]O3+ 8.128e-18 7.456e-18 -17.090 -17.127 -0.037 (0) + H[14C]O2[18O]- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) + H[14C]O[18O]O- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) + H[14C][18O]O2- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) + Ca[14C]O3 4.456e-19 4.463e-19 -18.351 -18.350 0.001 (0) + [14C]O[18O] 3.330e-19 3.336e-19 -18.477 -18.477 0.001 (0) + [14C]O3-2 2.286e-19 1.601e-19 -18.641 -18.796 -0.155 (0) + CaH[14C]O2[18O]+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0) + CaH[14C]O[18O]O+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0) + CaH[14C][18O]O2+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0) + Ca[14C]O2[18O] 2.667e-21 2.671e-21 -20.574 -20.573 0.001 (0) + H[14C]O[18O]2- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0) + H[14C][18O]2O- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0) + H[14C][18O]O[18O]- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0) + [14C]O2[18O]-2 1.368e-21 9.585e-22 -20.864 -21.018 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.963e-16 - O[18O] 3.955e-16 3.962e-16 -15.403 -15.402 0.001 (0) - [18O]2 3.946e-19 3.952e-19 -18.404 -18.403 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.032 -66.031 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.033 -69.032 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) -123.86 -126.72 -2.86 [13C]H4 + [13C]H4(g) -22.60 -25.46 -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) -19.99 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -135.00 -137.86 -2.86 [14C]H4 - [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 - [14C]O[18O](g) -17.01 -18.79 -1.79 [14C]O[18O] - [18O]2(g) -16.11 -18.40 -2.29 [18O]2 + [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 + [14C]H4(g) -33.74 -36.60 -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) -66.74 -69.03 -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) -21.15 -13.00 8.15 Ca[14C][18O]3 + 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 @@ -8852,14 +8802,14 @@ O(0) 1.990e-13 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) -121.91 -124.77 -2.86 CH4 + CH4(g) -20.65 -23.51 -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) -36.54 -39.69 -3.15 H2 + H2(g) -11.22 -14.37 -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) -10.11 -13.00 -2.89 O2 - O[18O](g) -12.81 -15.70 -2.89 O[18O] + O2(g) -60.74 -63.63 -2.89 O2 + O[18O](g) -63.44 -66.33 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8883,12 +8833,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 38. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -8935,34 +8879,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11 - Ca[14C]O3(s) 3.75e-17 3.75e-17 7.50e-14 - Ca[14C]O2[18O](s) 2.31e-19 2.31e-19 4.62e-16 - Ca[14C]O[18O]2(s) 4.74e-22 4.74e-22 9.48e-19 - Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 + Ca[14C]O3(s) 3.72e-17 3.72e-17 7.44e-14 + Ca[14C]O2[18O](s) 2.29e-19 2.29e-19 4.58e-16 + Ca[14C]O[18O]2(s) 4.70e-22 4.70e-22 9.40e-19 + Ca[14C][18O]3(s) 3.22e-25 3.21e-25 6.43e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9918 permil - R(13C) 1.11495e-02 -2.7451 permil - R(14C) 7.57664e-14 6.4433 pmc + R(13C) 1.11496e-02 -2.7358 permil + R(14C) 7.51675e-14 6.3924 pmc R(18O) H2O(l) 1.99519e-03 -4.9933 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9933 permil - R(13C) CO2(aq) 1.10697e-02 -9.8821 permil - R(14C) CO2(aq) 7.46850e-14 6.3514 pmc + R(13C) CO2(aq) 1.10698e-02 -9.8728 permil + R(14C) CO2(aq) 7.40947e-14 6.3012 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9933 permil - R(13C) HCO3- 1.11660e-02 -1.2682 permil - R(14C) HCO3- 7.59902e-14 6.4624 pmc + R(13C) HCO3- 1.11661e-02 -1.2588 permil + R(14C) HCO3- 7.53895e-14 6.4113 pmc R(18O) CO3-2 1.99519e-03 -4.9933 permil - R(13C) CO3-2 1.11500e-02 -2.7014 permil - R(14C) CO3-2 7.57722e-14 6.4438 pmc + R(13C) CO3-2 1.11501e-02 -2.6921 permil + R(14C) CO3-2 7.51733e-14 6.3929 pmc R(18O) Calcite 2.05263e-03 23.653 permil - R(13C) Calcite 1.11881e-02 0.70997 permil - R(14C) Calcite 7.62915e-14 6.488 pmc + R(13C) Calcite 1.11882e-02 0.71937 permil + R(14C) Calcite 7.56884e-14 6.4367 pmc --------------------------------Isotope Alphas--------------------------------- @@ -8972,12 +8916,12 @@ Calcite 5.00e-04 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 -2.2554e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2675e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 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 -1.6704e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6194e-09 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 @@ -8991,42 +8935,42 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.511e-05 6.492e-05 - [14C] 4.425e-16 4.412e-16 + [14C] 4.390e-16 4.377e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.266 Adjusted to redox equilibrium + pe = 11.034 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.296e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 67 (168 overall) + Iterations = 100 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.640 -124.640 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.787 -122.786 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -9034,8 +8978,8 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 @@ -9044,102 +8988,102 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.392e-40 - H2 2.196e-40 2.200e-40 -39.658 -39.658 0.001 (0) -O(0) 1.720e-13 - O2 8.566e-14 8.580e-14 -13.067 -13.067 0.001 (0) - O[18O] 3.418e-16 3.424e-16 -15.466 -15.465 0.001 (0) +H(0) 1.277e-39 + H2 6.384e-40 6.394e-40 -39.195 -39.194 0.001 (0) +O(0) 2.036e-14 + O2 1.014e-14 1.015e-14 -13.994 -13.993 0.001 (0) + O[18O] 4.045e-17 4.052e-17 -16.393 -16.392 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.596 -126.595 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.742 -124.742 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.767 -137.766 0.001 (0) -[14C](4) 4.425e-16 - H[14C]O3- 3.574e-16 3.270e-16 -15.447 -15.485 -0.039 (0) - [14C]O2 7.437e-17 7.449e-17 -16.129 -16.128 0.001 (0) - CaH[14C]O3+ 7.548e-18 6.924e-18 -17.122 -17.160 -0.037 (0) - H[14C][18O]O2- 7.131e-19 6.524e-19 -18.147 -18.185 -0.039 (0) - H[14C]O2[18O]- 7.131e-19 6.524e-19 -18.147 -18.185 -0.039 (0) - H[14C]O[18O]O- 7.131e-19 6.524e-19 -18.147 -18.185 -0.039 (0) - Ca[14C]O3 4.138e-19 4.144e-19 -18.383 -18.383 0.001 (0) - [14C]O[18O] 3.093e-19 3.098e-19 -18.510 -18.509 0.001 (0) - [14C]O3-2 2.123e-19 1.487e-19 -18.673 -18.828 -0.155 (0) - CaH[14C][18O]O2+ 1.506e-20 1.381e-20 -19.822 -19.860 -0.037 (0) - CaH[14C]O[18O]O+ 1.506e-20 1.381e-20 -19.822 -19.860 -0.037 (0) - CaH[14C]O2[18O]+ 1.506e-20 1.381e-20 -19.822 -19.860 -0.037 (0) - Ca[14C]O2[18O] 2.477e-21 2.481e-21 -20.606 -20.605 0.001 (0) - H[14C]O[18O]2- 1.423e-21 1.302e-21 -20.847 -20.885 -0.039 (0) - H[14C][18O]O[18O]- 1.423e-21 1.302e-21 -20.847 -20.885 -0.039 (0) - H[14C][18O]2O- 1.423e-21 1.302e-21 -20.847 -20.885 -0.039 (0) - [14C]O2[18O]-2 1.270e-21 8.900e-22 -20.896 -21.051 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -135.917 -135.916 0.001 (0) +[14C](4) 4.390e-16 + H[14C]O3- 3.546e-16 3.244e-16 -15.450 -15.489 -0.039 (0) + [14C]O2 7.378e-17 7.390e-17 -16.132 -16.131 0.001 (0) + CaH[14C]O3+ 7.488e-18 6.869e-18 -17.126 -17.163 -0.037 (0) + H[14C]O2[18O]- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) + H[14C]O[18O]O- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) + H[14C][18O]O2- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) + Ca[14C]O3 4.105e-19 4.112e-19 -18.387 -18.386 0.001 (0) + [14C]O[18O] 3.068e-19 3.073e-19 -18.513 -18.512 0.001 (0) + [14C]O3-2 2.106e-19 1.475e-19 -18.677 -18.831 -0.155 (0) + CaH[14C]O2[18O]+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0) + CaH[14C]O[18O]O+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0) + CaH[14C][18O]O2+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0) + Ca[14C]O2[18O] 2.457e-21 2.461e-21 -20.610 -20.609 0.001 (0) + H[14C]O[18O]2- 1.412e-21 1.291e-21 -20.850 -20.889 -0.039 (0) + H[14C][18O]2O- 1.412e-21 1.291e-21 -20.850 -20.889 -0.039 (0) + H[14C][18O]O[18O]- 1.412e-21 1.291e-21 -20.850 -20.889 -0.039 (0) + [14C]O2[18O]-2 1.260e-21 8.830e-22 -20.899 -21.054 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.425e-16 - O[18O] 3.418e-16 3.424e-16 -15.466 -15.465 0.001 (0) - [18O]2 3.410e-19 3.416e-19 -18.467 -18.467 0.001 (0) +[18O](0) 4.053e-17 + O[18O] 4.045e-17 4.052e-17 -16.393 -16.392 0.001 (0) + [18O]2 4.035e-20 4.042e-20 -19.394 -19.393 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]H4(g) -121.88 -124.74 -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) -20.02 -21.53 -1.50 [14C][18O]2 - [14C]H4(g) -134.91 -137.77 -2.86 [14C]H4 + [14C][18O]2(g) -20.03 -21.53 -1.50 [14C][18O]2 + [14C]H4(g) -133.06 -135.92 -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) -16.18 -18.47 -2.29 [18O]2 + [18O]2(g) -17.10 -19.39 -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) -21.19 -13.03 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.34 -7.63 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.13 -4.93 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.02 -10.33 7.69 Ca[14C]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) -121.78 -124.64 -2.86 CH4 + CH4(g) -119.93 -122.79 -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) -36.51 -39.66 -3.15 H2 + H2(g) -36.04 -39.19 -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) -10.17 -13.07 -2.89 O2 - O[18O](g) -12.87 -15.77 -2.89 O[18O] + O2(g) -11.10 -13.99 -2.89 O2 + O[18O](g) -13.80 -16.69 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9163,12 +9107,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 39. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -9215,34 +9153,34 @@ Calcite 5.00e-04 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11 - Ca[14C]O3(s) 3.45e-17 3.45e-17 6.91e-14 - Ca[14C]O2[18O](s) 2.13e-19 2.13e-19 4.25e-16 - Ca[14C]O[18O]2(s) 4.37e-22 4.37e-22 8.73e-19 - Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 + Ca[14C]O3(s) 3.43e-17 3.43e-17 6.85e-14 + Ca[14C]O2[18O](s) 2.11e-19 2.11e-19 4.22e-16 + Ca[14C]O[18O]2(s) 4.33e-22 4.33e-22 8.66e-19 + Ca[14C][18O]3(s) 2.96e-25 2.95e-25 5.93e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-03 -4.9916 permil - R(13C) 1.11507e-02 -2.6386 permil - R(14C) 6.97982e-14 5.9358 pmc + R(13C) 1.11508e-02 -2.6299 permil + R(14C) 6.92465e-14 5.8889 pmc R(18O) H2O(l) 1.99519e-03 -4.9932 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9932 permil - R(13C) CO2(aq) 1.10709e-02 -9.7763 permil - R(14C) CO2(aq) 6.88020e-14 5.8511 pmc + R(13C) CO2(aq) 1.10710e-02 -9.7677 permil + R(14C) CO2(aq) 6.82581e-14 5.8048 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9932 permil - R(13C) HCO3- 1.11672e-02 -1.1614 permil - R(14C) HCO3- 7.00043e-14 5.9533 pmc + R(13C) HCO3- 1.11673e-02 -1.1528 permil + R(14C) HCO3- 6.94510e-14 5.9063 pmc R(18O) CO3-2 1.99519e-03 -4.9932 permil - R(13C) CO3-2 1.11512e-02 -2.5949 permil - R(14C) CO3-2 6.98036e-14 5.9362 pmc + R(13C) CO3-2 1.11513e-02 -2.5862 permil + R(14C) CO3-2 6.92518e-14 5.8893 pmc R(18O) Calcite 2.05263e-03 23.653 permil - R(13C) Calcite 1.11893e-02 0.8169 permil - R(14C) Calcite 7.02819e-14 5.9769 pmc + R(13C) Calcite 1.11894e-02 0.82557 permil + R(14C) Calcite 6.97264e-14 5.9297 pmc --------------------------------Isotope Alphas--------------------------------- @@ -9252,12 +9190,12 @@ Calcite 5.00e-04 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 -2.2512e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.241e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 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 -1.6426e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.758e-09 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 @@ -9271,35 +9209,35 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.512e-05 6.493e-05 - [14C] 4.076e-16 4.064e-16 + [14C] 4.044e-16 4.032e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.235 Adjusted to redox equilibrium + pe = 11.084 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.295e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 61 (162 overall) + Iterations = 70 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.389 -124.389 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.182 -123.181 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -9311,11 +9249,11 @@ C(4) 5.840e-03 CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 @@ -9324,19 +9262,19 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.075e-40 - H2 2.537e-40 2.542e-40 -39.596 -39.595 0.001 (0) -O(0) 1.288e-13 - O2 6.416e-14 6.427e-14 -13.193 -13.192 0.001 (0) - O[18O] 2.560e-16 2.565e-16 -15.592 -15.591 0.001 (0) +H(0) 1.017e-39 + H2 5.084e-40 5.093e-40 -39.294 -39.293 0.001 (0) +O(0) 3.209e-14 + O2 1.598e-14 1.601e-14 -13.796 -13.796 0.001 (0) + O[18O] 6.377e-17 6.388e-17 -16.195 -16.195 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.345 -126.344 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.138 -125.137 0.001 (0) [13C](4) 6.512e-05 - H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) + H[13C]O3- 5.253e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0) @@ -9345,66 +9283,66 @@ O(0) 1.288e-13 Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.592e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.124e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.552 -137.551 0.001 (0) -[14C](4) 4.076e-16 - H[14C]O3- 3.293e-16 3.012e-16 -15.482 -15.521 -0.039 (0) - [14C]O2 6.851e-17 6.863e-17 -16.164 -16.164 0.001 (0) - CaH[14C]O3+ 6.953e-18 6.378e-18 -17.158 -17.195 -0.037 (0) - H[14C][18O]O2- 6.569e-19 6.010e-19 -18.182 -18.221 -0.039 (0) - H[14C]O2[18O]- 6.569e-19 6.010e-19 -18.182 -18.221 -0.039 (0) - H[14C]O[18O]O- 6.569e-19 6.010e-19 -18.182 -18.221 -0.039 (0) - Ca[14C]O3 3.812e-19 3.818e-19 -18.419 -18.418 0.001 (0) - [14C]O[18O] 2.849e-19 2.854e-19 -18.545 -18.545 0.001 (0) - [14C]O3-2 1.955e-19 1.370e-19 -18.709 -18.863 -0.155 (0) - CaH[14C][18O]O2+ 1.387e-20 1.273e-20 -19.858 -19.895 -0.037 (0) - CaH[14C]O[18O]O+ 1.387e-20 1.273e-20 -19.858 -19.895 -0.037 (0) - CaH[14C]O2[18O]+ 1.387e-20 1.273e-20 -19.858 -19.895 -0.037 (0) - Ca[14C]O2[18O] 2.281e-21 2.285e-21 -20.642 -20.641 0.001 (0) - H[14C][18O]O[18O]- 1.311e-21 1.199e-21 -20.882 -20.921 -0.039 (0) - H[14C][18O]2O- 1.311e-21 1.199e-21 -20.882 -20.921 -0.039 (0) - H[14C]O[18O]2- 1.311e-21 1.199e-21 -20.882 -20.921 -0.039 (0) - [14C]O2[18O]-2 1.170e-21 8.199e-22 -20.932 -21.086 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -136.348 -136.347 0.001 (0) +[14C](4) 4.044e-16 + H[14C]O3- 3.267e-16 2.989e-16 -15.486 -15.525 -0.039 (0) + [14C]O2 6.797e-17 6.808e-17 -16.168 -16.167 0.001 (0) + CaH[14C]O3+ 6.898e-18 6.328e-18 -17.161 -17.199 -0.037 (0) + H[14C]O2[18O]- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) + H[14C]O[18O]O- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) + H[14C][18O]O2- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) + Ca[14C]O3 3.782e-19 3.788e-19 -18.422 -18.422 0.001 (0) + [14C]O[18O] 2.826e-19 2.831e-19 -18.549 -18.548 0.001 (0) + [14C]O3-2 1.940e-19 1.359e-19 -18.712 -18.867 -0.155 (0) + CaH[14C]O2[18O]+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0) + CaH[14C]O[18O]O+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0) + CaH[14C][18O]O2+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0) + Ca[14C]O2[18O] 2.263e-21 2.267e-21 -20.645 -20.645 0.001 (0) + H[14C]O[18O]2- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0) + H[14C][18O]2O- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0) + H[14C][18O]O[18O]- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0) + [14C]O2[18O]-2 1.161e-21 8.134e-22 -20.935 -21.090 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.566e-16 - O[18O] 2.560e-16 2.565e-16 -15.592 -15.591 0.001 (0) - [18O]2 2.554e-19 2.558e-19 -18.593 -18.592 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 6.390e-17 + O[18O] 6.377e-17 6.388e-17 -16.195 -16.195 0.001 (0) + [18O]2 6.362e-20 6.372e-20 -19.196 -19.196 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) -123.48 -126.34 -2.86 [13C]H4 + [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) -20.06 -21.56 -1.50 [14C][18O]2 - [14C]H4(g) -134.69 -137.55 -2.86 [14C]H4 - [14C]O2(g) -14.69 -16.16 -1.47 [14C]O2 - [14C]O[18O](g) -17.08 -18.86 -1.79 [14C]O[18O] - [18O]2(g) -16.30 -18.59 -2.29 [18O]2 + [14C][18O]2(g) -20.06 -21.57 -1.50 [14C][18O]2 + [14C]H4(g) -133.49 -136.35 -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) -16.91 -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) -21.22 -13.07 8.15 Ca[14C][18O]3 + 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 @@ -9412,14 +9350,14 @@ O(0) 1.288e-13 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 + 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) -36.44 -39.59 -3.15 H2 + 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) -10.30 -13.19 -2.89 O2 - O[18O](g) -13.00 -15.89 -2.89 O[18O] + O2(g) -10.90 -13.80 -2.89 O2 + O[18O](g) -13.60 -16.50 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9486,43 +9424,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract -Calcite 4.94e-04 - Calcite 4.91e-04 4.91e-04 9.94e-01 - CaCO2[18O](s) 3.02e-06 3.02e-06 6.12e-03 - CaCO[18O]2(s) 6.21e-09 6.21e-09 1.26e-05 - CaC[18O]3(s) 4.25e-12 4.25e-12 8.59e-09 - Ca[13C]O3(s) 1.00e-27 0.00e+00 2.02e-24 - Ca[13C]O2[18O](s) 3.67e-08 3.67e-08 7.43e-05 - Ca[13C]O[18O]2(s) 7.53e-11 7.53e-11 1.52e-07 - Ca[13C][18O]3(s) 5.16e-14 5.16e-14 1.04e-10 - Ca[14C]O3(s) 3.18e-17 3.18e-17 6.43e-14 - Ca[14C]O2[18O](s) 1.96e-19 1.96e-19 3.96e-16 - Ca[14C]O[18O]2(s) 4.02e-22 4.02e-22 8.13e-19 - Ca[14C][18O]3(s) 2.75e-25 2.74e-25 5.56e-22 +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.16e-17 3.16e-17 6.31e-14 + Ca[14C]O2[18O](s) 1.94e-19 1.94e-19 3.89e-16 + Ca[14C]O[18O]2(s) 3.99e-22 3.99e-22 7.98e-19 + Ca[14C][18O]3(s) 2.73e-25 2.72e-25 5.46e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9918 permil - R(13C) 1.20951e-02 81.836 permil - R(14C) 6.43002e-14 5.4682 pmc - R(18O) H2O(l) 1.99519e-03 -4.9933 permil - R(18O) OH- 1.92122e-03 -41.881 permil - R(18O) H3O+ 2.04132e-03 18.014 permil - R(18O) O2(aq) 1.99519e-03 -4.9933 permil - R(13C) CO2(aq) 1.20085e-02 74.084 permil - R(14C) CO2(aq) 6.33813e-14 5.3901 pmc + R(18O) 1.99519e-03 -4.9915 permil + R(13C) 1.11519e-02 -2.5324 permil + R(14C) 6.37918e-14 5.425 pmc + R(18O) H2O(l) 1.99519e-03 -4.993 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.993 permil + R(13C) CO2(aq) 1.10721e-02 -9.6709 permil + R(14C) CO2(aq) 6.28814e-14 5.3476 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil - R(18O) HCO3- 1.99519e-03 -4.9933 permil - R(13C) HCO3- 1.21129e-02 83.428 permil - R(14C) HCO3- 6.44889e-14 5.4843 pmc - R(18O) CO3-2 1.99519e-03 -4.9933 permil - R(13C) CO3-2 1.20956e-02 81.873 permil - R(14C) CO3-2 6.43039e-14 5.4685 pmc - R(18O) Calcite 2.07744e-03 36.026 permil - R(13C) Calcite 7.44321e-05 -993.34 permil - R(14C) Calcite 6.47446e-14 5.506 pmc + R(18O) HCO3- 1.99519e-03 -4.993 permil + R(13C) HCO3- 1.11684e-02 -1.0551 permil + R(14C) HCO3- 6.39802e-14 5.441 pmc + R(18O) CO3-2 1.99519e-03 -4.993 permil + R(13C) CO3-2 1.11524e-02 -2.4887 permil + R(14C) CO3-2 6.37967e-14 5.4254 pmc + R(18O) Calcite 2.05263e-03 23.653 permil + R(13C) Calcite 1.11905e-02 0.92343 permil + R(14C) Calcite 6.42339e-14 5.4626 pmc --------------------------------Isotope Alphas--------------------------------- @@ -9532,16 +9470,16 @@ Calcite 4.94e-04 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2811e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 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 -1.5365e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.753e-09 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) 1.0412 40.398 28.383 -Alpha 13C Calcite/CO2(aq) 0.0061983 -5083.5 10.641 +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------------------------------ @@ -9549,160 +9487,157 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles C 5.840e-03 5.823e-03 - Ca 2.457e-03 2.450e-03 - [13C] 7.064e-05 7.043e-05 - [14C] 3.755e-16 3.744e-16 + Ca 2.451e-03 2.444e-03 + [13C] 6.513e-05 6.494e-05 + [14C] 3.725e-16 3.714e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- - pH = 6.992 Charge balance - pe = 11.225 Adjusted to redox equilibrium + pH = 6.989 Charge balance + pe = 10.786 Adjusted to redox equilibrium Activity of water = 0.998 - Ionic strength (mol/kgw) = 7.154e-03 + Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 - Total alkalinity (eq/kg) = 4.914e-03 + Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.295e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 62 (163 overall) + Iterations = 163 (264 overall) Total H = 1.110126e+02 - Total O = 5.540998e+01 + Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H3O+ 1.103e-07 1.018e-07 -6.958 -6.992 -0.035 0.00 - OH- 1.072e-07 9.789e-08 -6.970 -7.009 -0.039 (0) + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.341 -124.341 0.001 (0) + CH4 0.000e+00 0.000e+00 -120.803 -120.802 0.001 (0) C(4) 5.840e-03 - HCO3- 4.710e-03 4.309e-03 -2.327 -2.366 -0.039 (0) - CO2 9.893e-04 9.909e-04 -3.005 -3.004 0.001 (0) - CaHCO3+ 9.965e-05 9.140e-05 -4.002 -4.039 -0.038 (0) - HCO[18O]O- 9.397e-06 8.596e-06 -5.027 -5.066 -0.039 (0) - HC[18O]O2- 9.397e-06 8.596e-06 -5.027 -5.066 -0.039 (0) - HCO2[18O]- 9.397e-06 8.596e-06 -5.027 -5.066 -0.039 (0) - CaCO3 5.521e-06 5.530e-06 -5.258 -5.257 0.001 (0) - CO[18O] 4.114e-06 4.120e-06 -5.386 -5.385 0.001 (0) - CO3-2 2.828e-06 1.980e-06 -5.549 -5.703 -0.155 (0) - CaHCO2[18O]+ 1.988e-07 1.824e-07 -6.702 -6.739 -0.038 (0) - CaHCO[18O]O+ 1.988e-07 1.824e-07 -6.702 -6.739 -0.038 (0) - CaHC[18O]O2+ 1.988e-07 1.824e-07 -6.702 -6.739 -0.038 (0) - CaCO2[18O] 3.305e-08 3.310e-08 -7.481 -7.480 0.001 (0) - HC[18O]2O- 1.875e-08 1.715e-08 -7.727 -7.766 -0.039 (0) - HCO[18O]2- 1.875e-08 1.715e-08 -7.727 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.875e-08 1.715e-08 -7.727 -7.766 -0.039 (0) - CO2[18O]-2 1.693e-08 1.185e-08 -7.771 -7.926 -0.155 (0) -Ca 2.457e-03 - Ca+2 2.350e-03 1.662e-03 -2.629 -2.779 -0.150 (0) - CaHCO3+ 9.965e-05 9.140e-05 -4.002 -4.039 -0.038 (0) - CaCO3 5.521e-06 5.530e-06 -5.258 -5.257 0.001 (0) - CaH[13C]O3+ 1.207e-06 1.107e-06 -5.918 -5.956 -0.038 (0) - CaHCO2[18O]+ 1.988e-07 1.824e-07 -6.702 -6.739 -0.038 (0) - CaHC[18O]O2+ 1.988e-07 1.824e-07 -6.702 -6.739 -0.038 (0) - CaHCO[18O]O+ 1.988e-07 1.824e-07 -6.702 -6.739 -0.038 (0) - Ca[13C]O3 6.678e-08 6.689e-08 -7.175 -7.175 0.001 (0) - CaCO2[18O] 3.305e-08 3.310e-08 -7.481 -7.480 0.001 (0) -H(0) 5.226e-40 - H2 2.613e-40 2.617e-40 -39.583 -39.582 0.001 (0) -O(0) 1.215e-13 - O2 6.051e-14 6.061e-14 -13.218 -13.217 0.001 (0) - O[18O] 2.415e-16 2.419e-16 -15.617 -15.616 0.001 (0) + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.000e-39 + H2 2.000e-39 2.003e-39 -38.699 -38.698 0.001 (0) +O(0) 2.074e-15 + O2 1.033e-15 1.035e-15 -14.986 -14.985 0.001 (0) + O[18O] 4.122e-18 4.129e-18 -17.385 -17.384 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.262 -126.261 0.001 (0) -[13C](4) 7.064e-05 - H[13C]O3- 5.705e-05 5.219e-05 -4.244 -4.282 -0.039 (0) - [13C]O2 1.188e-05 1.190e-05 -4.925 -4.924 0.001 (0) - CaH[13C]O3+ 1.207e-06 1.107e-06 -5.918 -5.956 -0.038 (0) - H[13C]O[18O]O- 1.138e-07 1.041e-07 -6.944 -6.982 -0.039 (0) - H[13C][18O]O2- 1.138e-07 1.041e-07 -6.944 -6.982 -0.039 (0) - H[13C]O2[18O]- 1.138e-07 1.041e-07 -6.944 -6.982 -0.039 (0) - Ca[13C]O3 6.678e-08 6.689e-08 -7.175 -7.175 0.001 (0) - [13C]O[18O] 4.940e-08 4.948e-08 -7.306 -7.306 0.001 (0) - [13C]O3-2 3.420e-08 2.395e-08 -7.466 -7.621 -0.155 (0) - CaH[13C]O2[18O]+ 2.408e-09 2.209e-09 -8.618 -8.656 -0.038 (0) - CaH[13C]O[18O]O+ 2.408e-09 2.209e-09 -8.618 -8.656 -0.038 (0) - CaH[13C][18O]O2+ 2.408e-09 2.209e-09 -8.618 -8.656 -0.038 (0) - Ca[13C]O2[18O] 3.997e-10 4.004e-10 -9.398 -9.398 0.001 (0) - H[13C][18O]O[18O]- 2.271e-10 2.078e-10 -9.644 -9.682 -0.039 (0) - H[13C]O[18O]2- 2.271e-10 2.078e-10 -9.644 -9.682 -0.039 (0) - H[13C][18O]2O- 2.271e-10 2.078e-10 -9.644 -9.682 -0.039 (0) - [13C]O2[18O]-2 2.047e-10 1.434e-10 -9.689 -9.844 -0.155 (0) + [13C]H4 0.000e+00 0.000e+00 -122.759 -122.758 0.001 (0) +[13C](4) 6.513e-05 + H[13C]O3- 5.253e-05 4.806e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.585e-08 4.592e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.124e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.539 -137.539 0.001 (0) -[14C](4) 3.755e-16 - H[14C]O3- 3.037e-16 2.779e-16 -15.518 -15.556 -0.039 (0) - [14C]O2 6.270e-17 6.280e-17 -16.203 -16.202 0.001 (0) - CaH[14C]O3+ 6.426e-18 5.894e-18 -17.192 -17.230 -0.038 (0) - H[14C][18O]O2- 6.060e-19 5.544e-19 -18.218 -18.256 -0.039 (0) - H[14C]O2[18O]- 6.060e-19 5.544e-19 -18.218 -18.256 -0.039 (0) - H[14C]O[18O]O- 6.060e-19 5.544e-19 -18.218 -18.256 -0.039 (0) - Ca[14C]O3 3.550e-19 3.556e-19 -18.450 -18.449 0.001 (0) - [14C]O[18O] 2.607e-19 2.612e-19 -18.584 -18.583 0.001 (0) - [14C]O3-2 1.818e-19 1.273e-19 -18.740 -18.895 -0.155 (0) - CaH[14C]O[18O]O+ 1.282e-20 1.176e-20 -19.892 -19.930 -0.038 (0) - CaH[14C]O2[18O]+ 1.282e-20 1.176e-20 -19.892 -19.930 -0.038 (0) - CaH[14C][18O]O2+ 1.282e-20 1.176e-20 -19.892 -19.930 -0.038 (0) - Ca[14C]O2[18O] 2.125e-21 2.129e-21 -20.673 -20.672 0.001 (0) - H[14C][18O]2O- 1.209e-21 1.106e-21 -20.918 -20.956 -0.039 (0) - H[14C]O[18O]2- 1.209e-21 1.106e-21 -20.918 -20.956 -0.039 (0) - H[14C][18O]O[18O]- 1.209e-21 1.106e-21 -20.918 -20.956 -0.039 (0) - [14C]O2[18O]-2 1.088e-21 7.622e-22 -20.963 -21.118 -0.155 (0) + [14C]H4 0.000e+00 0.000e+00 -134.004 -134.004 0.001 (0) +[14C](4) 3.725e-16 + H[14C]O3- 3.009e-16 2.753e-16 -15.522 -15.560 -0.039 (0) + [14C]O2 6.262e-17 6.272e-17 -16.203 -16.203 0.001 (0) + CaH[14C]O3+ 6.355e-18 5.829e-18 -17.197 -17.234 -0.037 (0) + H[14C]O2[18O]- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) + H[14C]O[18O]O- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) + H[14C][18O]O2- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) + Ca[14C]O3 3.484e-19 3.489e-19 -18.458 -18.457 0.001 (0) + [14C]O[18O] 2.604e-19 2.608e-19 -18.584 -18.584 0.001 (0) + [14C]O3-2 1.787e-19 1.252e-19 -18.748 -18.902 -0.155 (0) + CaH[14C]O2[18O]+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0) + CaH[14C]O[18O]O+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0) + CaH[14C][18O]O2+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0) + Ca[14C]O2[18O] 2.085e-21 2.089e-21 -20.681 -20.680 0.001 (0) + H[14C]O[18O]2- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0) + H[14C][18O]2O- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0) + H[14C][18O]O[18O]- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0) + [14C]O2[18O]-2 1.070e-21 7.493e-22 -20.971 -21.125 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.397e-06 8.596e-06 -5.027 -5.066 -0.039 (0) - HCO2[18O]- 9.397e-06 8.596e-06 -5.027 -5.066 -0.039 (0) - HC[18O]O2- 9.397e-06 8.596e-06 -5.027 -5.066 -0.039 (0) - CO[18O] 4.114e-06 4.120e-06 -5.386 -5.385 0.001 (0) - CaHCO2[18O]+ 1.988e-07 1.824e-07 -6.702 -6.739 -0.038 (0) - CaHCO[18O]O+ 1.988e-07 1.824e-07 -6.702 -6.739 -0.038 (0) - CaHC[18O]O2+ 1.988e-07 1.824e-07 -6.702 -6.739 -0.038 (0) - H[13C][18O]O2- 1.138e-07 1.041e-07 -6.944 -6.982 -0.039 (0) - H[13C]O[18O]O- 1.138e-07 1.041e-07 -6.944 -6.982 -0.039 (0) - H[13C]O2[18O]- 1.138e-07 1.041e-07 -6.944 -6.982 -0.039 (0) -[18O](0) 2.419e-16 - O[18O] 2.415e-16 2.419e-16 -15.617 -15.616 0.001 (0) - [18O]2 2.409e-19 2.413e-19 -18.618 -18.617 0.001 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.131e-18 + O[18O] 4.122e-18 4.129e-18 -17.385 -17.384 0.001 (0) + [18O]2 4.112e-21 4.119e-21 -20.386 -20.385 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.82 -10.32 -1.50 [13C][18O]2 - [13C]H4(g) -123.40 -126.26 -2.86 [13C]H4 - [13C]O2(g) -3.46 -4.92 -1.47 [13C]O2 - [13C]O[18O](g) -5.84 -7.62 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -119.90 -122.76 -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) -20.10 -21.60 -1.50 [14C][18O]2 - [14C]H4(g) -134.68 -137.54 -2.86 [14C]H4 + [14C]H4(g) -131.14 -134.00 -2.86 [14C]H4 [14C]O2(g) -14.73 -16.20 -1.47 [14C]O2 - [14C]O[18O](g) -17.11 -18.90 -1.79 [14C]O[18O] - [18O]2(g) -16.33 -18.62 -2.29 [18O]2 + [14C]O[18O](g) -17.12 -18.90 -1.79 [14C]O[18O] + [18O]2(g) -18.09 -20.39 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -9.98 -1.82 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.13 3.58 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.92 6.28 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.82 0.88 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.25 -13.10 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.40 -7.70 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.19 -5.00 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.09 -10.40 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.10 8.16 CaC[18O]3 - CaCO2[18O](s) -2.21 5.50 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2 - Calcite -0.00 -8.48 -8.48 CaCO3 - CH4(g) -121.48 -124.34 -2.86 CH4 - CO2(g) -1.54 -3.00 -1.47 CO2 - CO[18O](g) -3.92 -5.70 -1.79 CO[18O] - H2(g) -36.43 -39.58 -3.15 H2 + 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) -117.94 -120.80 -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) -35.55 -38.70 -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] + O2(g) -12.09 -14.99 -2.89 O2 + O[18O](g) -14.79 -17.69 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9726,6 +9661,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 41. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -9763,43 +9704,44 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract -Calcite 5.06e-04 - Calcite 4.97e-04 4.97e-04 9.82e-01 - CaCO2[18O](s) 3.06e-06 3.06e-06 6.05e-03 - CaCO[18O]2(s) 6.28e-09 6.28e-09 1.24e-05 - CaC[18O]3(s) 4.30e-12 4.30e-12 8.49e-09 - Ca[13C]O3(s) 5.99e-06 5.99e-06 1.18e-02 - Ca[13C]O2[18O](s) 3.69e-08 3.69e-08 7.30e-05 - Ca[13C]O[18O]2(s) 7.57e-11 7.57e-11 1.50e-07 - Ca[13C][18O]3(s) 5.18e-14 5.18e-14 1.02e-10 - Ca[14C]O3(s) 2.96e-17 2.96e-17 5.86e-14 - Ca[14C]O2[18O](s) 1.82e-19 1.82e-19 3.61e-16 - Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.00e-24 - Ca[14C][18O]3(s) 2.56e-25 2.55e-25 5.07e-22 +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11 + Ca[14C]O3(s) 2.91e-17 2.91e-17 5.82e-14 + Ca[14C]O2[18O](s) 1.79e-19 1.79e-19 3.58e-16 + Ca[14C]O[18O]2(s) 3.68e-22 3.68e-22 7.35e-19 + Ca[14C][18O]3(s) 2.51e-25 2.50e-25 5.03e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9917 permil - R(13C) 1.20221e-02 75.299 permil - R(14C) 5.92351e-14 5.0375 pmc - R(18O) H2O(l) 1.99519e-03 -4.9932 permil + R(18O) 1.99519e-03 -4.9914 permil + R(13C) 1.11529e-02 -2.4426 permil + R(14C) 5.87668e-14 4.9977 pmc + R(18O) H2O(l) 1.99519e-03 -4.9929 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil - R(18O) O2(aq) 1.99519e-03 -4.9932 permil - R(13C) CO2(aq) 1.19360e-02 67.603 permil - R(14C) CO2(aq) 5.83897e-14 4.9656 pmc + R(13C) CO2(aq) 1.10731e-02 -9.5817 permil + R(14C) CO2(aq) 5.79281e-14 4.9263 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil - R(18O) HCO3- 1.99519e-03 -4.9932 permil - R(13C) HCO3- 1.20399e-02 76.891 permil - R(14C) HCO3- 5.94101e-14 5.0524 pmc - R(18O) CO3-2 1.99519e-03 -4.9932 permil - R(13C) CO3-2 1.20226e-02 75.346 permil - R(14C) CO3-2 5.92397e-14 5.0379 pmc + R(18O) HCO3- 1.99519e-03 -4.9929 permil + R(13C) HCO3- 1.11694e-02 -0.96514 permil + R(14C) HCO3- 5.89404e-14 5.0124 pmc + R(18O) CO3-2 1.99519e-03 -4.9929 permil + R(13C) CO3-2 1.11534e-02 -2.3988 permil + R(14C) CO3-2 5.87714e-14 4.998 pmc + R(13C) CH4(aq) 1.10731e-02 -9.5817 permil + R(14C) CH4(aq) 5.79281e-14 4.9263 pmc R(18O) Calcite 2.05263e-03 23.653 permil - R(13C) Calcite 1.20637e-02 79.024 permil - R(14C) Calcite 5.96449e-14 5.0723 pmc + R(13C) Calcite 1.11915e-02 1.0136 permil + R(14C) Calcite 5.91741e-14 5.0323 pmc --------------------------------Isotope Alphas--------------------------------- @@ -9809,177 +9751,175 @@ Calcite 5.06e-04 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 -2.2419e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 1.5543e-12 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 -1.7542e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7878e-09 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 -1.4988e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1324e-11 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 21.269 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.835e-03 5.818e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 7.015e-05 6.994e-05 - [14C] 3.456e-16 3.446e-16 + [13C] 6.513e-05 6.494e-05 + [14C] 3.432e-16 3.422e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.236 Adjusted to redox equilibrium + pe = -1.842 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.835e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.295e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 56 + Iterations = 65 (166 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.401 -124.400 0.001 (0) -C(4) 5.835e-03 - HCO3- 4.699e-03 4.299e-03 -2.328 -2.367 -0.039 (0) - CO2 9.949e-04 9.966e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.924e-05 9.103e-05 -4.003 -4.041 -0.037 (0) - HC[18O]O2- 9.376e-06 8.578e-06 -5.028 -5.067 -0.039 (0) - HCO2[18O]- 9.376e-06 8.578e-06 -5.028 -5.067 -0.039 (0) - HCO[18O]O- 9.376e-06 8.578e-06 -5.028 -5.067 -0.039 (0) - CaCO3 5.456e-06 5.465e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.137e-06 4.144e-06 -5.383 -5.383 0.001 (0) - CO3-2 2.799e-06 1.961e-06 -5.553 -5.708 -0.155 (0) - CaHCO2[18O]+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.266e-08 3.271e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.871e-08 1.711e-08 -7.728 -7.767 -0.039 (0) - HCO[18O]2- 1.871e-08 1.711e-08 -7.728 -7.767 -0.039 (0) - HC[18O]O[18O]- 1.871e-08 1.711e-08 -7.728 -7.767 -0.039 (0) - CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.155 (0) +C(-4) 1.685e-20 + CH4 1.685e-20 1.687e-20 -19.774 -19.773 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.924e-05 9.103e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.456e-06 5.465e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.195e-06 1.096e-06 -5.923 -5.960 -0.037 (0) - CaHCO2[18O]+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.559e-08 6.570e-08 -7.183 -7.182 0.001 (0) - CaCO2[18O] 3.266e-08 3.271e-08 -7.486 -7.485 0.001 (0) -H(0) 5.043e-40 - H2 2.522e-40 2.526e-40 -39.598 -39.598 0.001 (0) -O(0) 1.305e-13 - O2 6.497e-14 6.508e-14 -13.187 -13.187 0.001 (0) - O[18O] 2.592e-16 2.597e-16 -15.586 -15.586 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.324 -126.323 0.001 (0) -[13C](4) 7.015e-05 - H[13C]O3- 5.658e-05 5.176e-05 -4.247 -4.286 -0.039 (0) - [13C]O2 1.188e-05 1.190e-05 -4.925 -4.925 0.001 (0) - CaH[13C]O3+ 1.195e-06 1.096e-06 -5.923 -5.960 -0.037 (0) - H[13C][18O]O2- 1.129e-07 1.033e-07 -6.947 -6.986 -0.039 (0) - H[13C]O2[18O]- 1.129e-07 1.033e-07 -6.947 -6.986 -0.039 (0) - H[13C]O[18O]O- 1.129e-07 1.033e-07 -6.947 -6.986 -0.039 (0) - Ca[13C]O3 6.559e-08 6.570e-08 -7.183 -7.182 0.001 (0) - [13C]O[18O] 4.938e-08 4.946e-08 -7.306 -7.306 0.001 (0) - [13C]O3-2 3.365e-08 2.357e-08 -7.473 -7.628 -0.155 (0) - CaH[13C]O[18O]O+ 2.384e-09 2.187e-09 -8.623 -8.660 -0.037 (0) - CaH[13C][18O]O2+ 2.384e-09 2.187e-09 -8.623 -8.660 -0.037 (0) - CaH[13C]O2[18O]+ 2.384e-09 2.187e-09 -8.623 -8.660 -0.037 (0) - Ca[13C]O2[18O] 3.926e-10 3.933e-10 -9.406 -9.405 0.001 (0) - H[13C][18O]O[18O]- 2.252e-10 2.061e-10 -9.647 -9.686 -0.039 (0) - H[13C]O[18O]2- 2.252e-10 2.061e-10 -9.647 -9.686 -0.039 (0) - H[13C][18O]2O- 2.252e-10 2.061e-10 -9.647 -9.686 -0.039 (0) - [13C]O2[18O]-2 2.014e-10 1.411e-10 -9.696 -9.850 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.634 -137.633 0.001 (0) -[14C](4) 3.456e-16 - H[14C]O3- 2.792e-16 2.554e-16 -15.554 -15.593 -0.039 (0) - [14C]O2 5.809e-17 5.819e-17 -16.236 -16.235 0.001 (0) - CaH[14C]O3+ 5.896e-18 5.408e-18 -17.229 -17.267 -0.037 (0) - H[14C][18O]O2- 5.570e-19 5.096e-19 -18.254 -18.293 -0.039 (0) - H[14C]O2[18O]- 5.570e-19 5.096e-19 -18.254 -18.293 -0.039 (0) - H[14C]O[18O]O- 5.570e-19 5.096e-19 -18.254 -18.293 -0.039 (0) - Ca[14C]O3 3.232e-19 3.237e-19 -18.491 -18.490 0.001 (0) - [14C]O[18O] 2.416e-19 2.420e-19 -18.617 -18.616 0.001 (0) - [14C]O3-2 1.658e-19 1.161e-19 -18.780 -18.935 -0.155 (0) - CaH[14C]O[18O]O+ 1.176e-20 1.079e-20 -19.929 -19.967 -0.037 (0) - CaH[14C]O2[18O]+ 1.176e-20 1.079e-20 -19.929 -19.967 -0.037 (0) - CaH[14C][18O]O2+ 1.176e-20 1.079e-20 -19.929 -19.967 -0.037 (0) - Ca[14C]O2[18O] 1.935e-21 1.938e-21 -20.713 -20.713 0.001 (0) - H[14C]O[18O]2- 1.111e-21 1.017e-21 -20.954 -20.993 -0.039 (0) - H[14C][18O]O[18O]- 1.111e-21 1.017e-21 -20.954 -20.993 -0.039 (0) - H[14C][18O]2O- 1.111e-21 1.017e-21 -20.954 -20.993 -0.039 (0) - [14C]O2[18O]-2 9.924e-22 6.952e-22 -21.003 -21.158 -0.155 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.234e-14 + H2 3.617e-14 3.623e-14 -13.442 -13.441 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.501 -65.500 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.900 -67.899 0.001 (0) +[13C](-4) 1.865e-22 + [13C]H4 1.865e-22 1.868e-22 -21.729 -21.729 0.001 (0) +[13C](4) 6.513e-05 + H[13C]O3- 5.253e-05 4.806e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.585e-08 4.593e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.124e-08 2.189e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 9.758e-34 + [14C]H4 9.758e-34 9.774e-34 -33.011 -33.010 0.001 (0) +[14C](4) 3.432e-16 + H[14C]O3- 2.772e-16 2.536e-16 -15.557 -15.596 -0.039 (0) + [14C]O2 5.768e-17 5.778e-17 -16.239 -16.238 0.001 (0) + CaH[14C]O3+ 5.854e-18 5.370e-18 -17.233 -17.270 -0.037 (0) + H[14C]O2[18O]- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) + H[14C]O[18O]O- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) + H[14C][18O]O2- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) + Ca[14C]O3 3.209e-19 3.215e-19 -18.494 -18.493 0.001 (0) + [14C]O[18O] 2.399e-19 2.403e-19 -18.620 -18.619 0.001 (0) + [14C]O3-2 1.646e-19 1.153e-19 -18.783 -18.938 -0.155 (0) + CaH[14C]O2[18O]+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0) + CaH[14C]O[18O]O+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0) + CaH[14C][18O]O2+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0) + Ca[14C]O2[18O] 1.921e-21 1.924e-21 -20.716 -20.716 0.001 (0) + H[14C]O[18O]2- 1.104e-21 1.010e-21 -20.957 -20.996 -0.039 (0) + H[14C][18O]2O- 1.104e-21 1.010e-21 -20.957 -20.996 -0.039 (0) + H[14C][18O]O[18O]- 1.104e-21 1.010e-21 -20.957 -20.996 -0.039 (0) + [14C]O2[18O]-2 9.854e-22 6.903e-22 -21.006 -21.161 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.376e-06 8.578e-06 -5.028 -5.067 -0.039 (0) - HCO2[18O]- 9.376e-06 8.578e-06 -5.028 -5.067 -0.039 (0) - HC[18O]O2- 9.376e-06 8.578e-06 -5.028 -5.067 -0.039 (0) - CO[18O] 4.137e-06 4.144e-06 -5.383 -5.383 0.001 (0) - CaHCO2[18O]+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) - H[13C][18O]O2- 1.129e-07 1.033e-07 -6.947 -6.986 -0.039 (0) - H[13C]O[18O]O- 1.129e-07 1.033e-07 -6.947 -6.986 -0.039 (0) - H[13C]O2[18O]- 1.129e-07 1.033e-07 -6.947 -6.986 -0.039 (0) -[18O](0) 2.598e-16 - O[18O] 2.592e-16 2.597e-16 -15.586 -15.586 0.001 (0) - [18O]2 2.586e-19 2.591e-19 -18.587 -18.587 0.001 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.900 -67.899 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.901 -70.900 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.82 -10.32 -1.50 [13C][18O]2 - [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 - [13C]O2(g) -3.46 -4.92 -1.47 [13C]O2 - [13C]O[18O](g) -5.84 -7.62 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.87 -21.73 -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) -20.13 -21.64 -1.50 [14C][18O]2 - [14C]H4(g) -134.77 -137.63 -2.86 [14C]H4 + [14C]H4(g) -30.15 -33.01 -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) -16.30 -18.59 -2.29 [18O]2 + [18O]2(g) -68.61 -70.90 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -9.99 -1.83 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.14 3.57 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.93 6.27 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.82 0.87 7.69 Ca[13C]O[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) -15.44 -7.74 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.23 -5.04 8.19 Ca[14C]O3 + 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) -121.54 -124.40 -2.86 CH4 + CH4(g) -16.91 -19.77 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.92 -5.70 -1.79 CO[18O] - H2(g) -36.45 -39.60 -3.15 H2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.29 -13.44 -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) -10.29 -13.19 -2.89 O2 - O[18O](g) -12.99 -15.89 -2.89 O[18O] + O2(g) -62.61 -65.50 -2.89 O2 + O[18O](g) -65.31 -68.20 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10003,12 +9943,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 42. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -10047,42 +9981,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.82e-01 - CaCO2[18O](s) 3.02e-06 3.02e-06 6.05e-03 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 - CaC[18O]3(s) 4.25e-12 4.25e-12 8.49e-09 - Ca[13C]O3(s) 5.89e-06 5.89e-06 1.18e-02 - Ca[13C]O2[18O](s) 3.63e-08 3.63e-08 7.25e-05 - Ca[13C]O[18O]2(s) 7.45e-11 7.45e-11 1.49e-07 - Ca[13C][18O]3(s) 5.09e-14 5.09e-14 1.02e-10 - Ca[14C]O3(s) 2.70e-17 2.70e-17 5.40e-14 - Ca[14C]O2[18O](s) 1.66e-19 1.66e-19 3.32e-16 - Ca[14C]O[18O]2(s) 3.41e-22 3.41e-22 6.82e-19 - Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11 + Ca[14C]O3(s) 2.68e-17 2.68e-17 5.36e-14 + Ca[14C]O2[18O](s) 1.65e-19 1.65e-19 3.30e-16 + Ca[14C]O[18O]2(s) 3.39e-22 3.39e-22 6.77e-19 + Ca[14C][18O]3(s) 2.32e-25 2.31e-25 4.63e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9916 permil - R(13C) 1.19547e-02 69.273 permil - R(14C) 5.45654e-14 4.6404 pmc - R(18O) H2O(l) 1.99519e-03 -4.9931 permil + R(18O) 1.99519e-03 -4.9912 permil + R(13C) 1.11538e-02 -2.3598 permil + R(14C) 5.41377e-14 4.604 pmc + R(18O) H2O(l) 1.99519e-03 -4.9927 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil - R(18O) O2(aq) 1.99519e-03 -4.9931 permil - R(13C) CO2(aq) 1.18691e-02 61.62 permil - R(14C) CO2(aq) 5.37867e-14 4.5741 pmc + R(13C) CO2(aq) 1.10740e-02 -9.4994 permil + R(14C) CO2(aq) 5.33650e-14 4.5383 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil - R(18O) HCO3- 1.99519e-03 -4.9931 permil - R(13C) HCO3- 1.19724e-02 70.856 permil - R(14C) HCO3- 5.47266e-14 4.6541 pmc - R(18O) CO3-2 1.99519e-03 -4.9931 permil - R(13C) CO3-2 1.19552e-02 69.319 permil - R(14C) CO3-2 5.45696e-14 4.6407 pmc - R(18O) Calcite 2.05263e-03 23.653 permil - R(13C) Calcite 1.19961e-02 72.977 permil - R(14C) Calcite 5.49436e-14 4.6725 pmc + R(18O) HCO3- 1.99519e-03 -4.9927 permil + R(13C) HCO3- 1.11703e-02 -0.88221 permil + R(14C) HCO3- 5.42976e-14 4.6176 pmc + R(18O) CO3-2 1.99519e-03 -4.9927 permil + R(13C) CO3-2 1.11543e-02 -2.316 permil + R(14C) CO3-2 5.41419e-14 4.6043 pmc + R(13C) CH4(aq) 1.10740e-02 -9.4994 permil + R(14C) CH4(aq) 5.33650e-14 4.5383 pmc + R(18O) Calcite 2.05263e-03 23.654 permil + R(13C) Calcite 1.11925e-02 1.0967 permil + R(14C) Calcite 5.45129e-14 4.6359 pmc --------------------------------Isotope Alphas--------------------------------- @@ -10092,14 +10027,15 @@ Calcite 5.00e-04 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 -2.2621e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 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 -1.5894e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6321e-09 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 -9.992e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.4322e-11 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 @@ -10108,145 +10044,142 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.835e-03 5.818e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.976e-05 6.955e-05 - [14C] 3.184e-16 3.175e-16 + [13C] 6.514e-05 6.495e-05 + [14C] 3.162e-16 3.152e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.188 Adjusted to redox equilibrium + pe = -1.910 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.835e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.295e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 52 (153 overall) + Iterations = 57 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.017 -124.016 0.001 (0) -C(4) 5.835e-03 - HCO3- 4.700e-03 4.300e-03 -2.328 -2.367 -0.039 (0) - CO2 9.950e-04 9.966e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.924e-05 9.104e-05 -4.003 -4.041 -0.037 (0) - HCO2[18O]- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) - HCO[18O]O- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) - HC[18O]O2- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) - CaCO3 5.456e-06 5.465e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.138e-06 4.144e-06 -5.383 -5.383 0.001 (0) - CO3-2 2.799e-06 1.961e-06 -5.553 -5.708 -0.155 (0) - CaHCO2[18O]+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.266e-08 3.271e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) - HCO[18O]2- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) - HC[18O]O[18O]- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) - CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.155 (0) +C(-4) 5.915e-20 + CH4 5.915e-20 5.925e-20 -19.228 -19.227 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.924e-05 9.104e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.456e-06 5.465e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.188e-06 1.090e-06 -5.925 -5.963 -0.037 (0) - CaHCO2[18O]+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.523e-08 6.534e-08 -7.186 -7.185 0.001 (0) - CaCO2[18O] 3.266e-08 3.271e-08 -7.486 -7.485 0.001 (0) -H(0) 6.291e-40 - H2 3.145e-40 3.151e-40 -39.502 -39.502 0.001 (0) -O(0) 8.385e-14 - O2 4.176e-14 4.183e-14 -13.379 -13.379 0.001 (0) - O[18O] 1.666e-16 1.669e-16 -15.778 -15.778 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.942 -125.941 0.001 (0) -[13C](4) 6.976e-05 - H[13C]O3- 5.627e-05 5.148e-05 -4.250 -4.288 -0.039 (0) - [13C]O2 1.181e-05 1.183e-05 -4.928 -4.927 0.001 (0) - CaH[13C]O3+ 1.188e-06 1.090e-06 -5.925 -5.963 -0.037 (0) - H[13C]O2[18O]- 1.123e-07 1.027e-07 -6.950 -6.988 -0.039 (0) - H[13C]O[18O]O- 1.123e-07 1.027e-07 -6.950 -6.988 -0.039 (0) - H[13C][18O]O2- 1.123e-07 1.027e-07 -6.950 -6.988 -0.039 (0) - Ca[13C]O3 6.523e-08 6.534e-08 -7.186 -7.185 0.001 (0) - [13C]O[18O] 4.911e-08 4.919e-08 -7.309 -7.308 0.001 (0) - [13C]O3-2 3.346e-08 2.344e-08 -7.475 -7.630 -0.155 (0) - CaH[13C][18O]O2+ 2.371e-09 2.175e-09 -8.625 -8.663 -0.037 (0) - CaH[13C]O2[18O]+ 2.371e-09 2.175e-09 -8.625 -8.663 -0.037 (0) - CaH[13C]O[18O]O+ 2.371e-09 2.175e-09 -8.625 -8.663 -0.037 (0) - Ca[13C]O2[18O] 3.904e-10 3.911e-10 -9.408 -9.408 0.001 (0) - H[13C][18O]O[18O]- 2.240e-10 2.049e-10 -9.650 -9.688 -0.039 (0) - H[13C]O[18O]2- 2.240e-10 2.049e-10 -9.650 -9.688 -0.039 (0) - H[13C][18O]2O- 2.240e-10 2.049e-10 -9.650 -9.688 -0.039 (0) - [13C]O2[18O]-2 2.003e-10 1.403e-10 -9.698 -9.853 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.286 -137.285 0.001 (0) -[14C](4) 3.184e-16 - H[14C]O3- 2.572e-16 2.353e-16 -15.590 -15.628 -0.039 (0) - [14C]O2 5.352e-17 5.361e-17 -16.271 -16.271 0.001 (0) - CaH[14C]O3+ 5.431e-18 4.982e-18 -17.265 -17.303 -0.037 (0) - H[14C][18O]O2- 5.132e-19 4.695e-19 -18.290 -18.328 -0.039 (0) - H[14C]O2[18O]- 5.132e-19 4.695e-19 -18.290 -18.328 -0.039 (0) - H[14C]O[18O]O- 5.132e-19 4.695e-19 -18.290 -18.328 -0.039 (0) - Ca[14C]O3 2.977e-19 2.982e-19 -18.526 -18.525 0.001 (0) - [14C]O[18O] 2.225e-19 2.229e-19 -18.653 -18.652 0.001 (0) - [14C]O3-2 1.527e-19 1.070e-19 -18.816 -18.971 -0.155 (0) - CaH[14C]O[18O]O+ 1.084e-20 9.941e-21 -19.965 -20.003 -0.037 (0) - CaH[14C]O2[18O]+ 1.084e-20 9.941e-21 -19.965 -20.003 -0.037 (0) - CaH[14C][18O]O2+ 1.084e-20 9.941e-21 -19.965 -20.003 -0.037 (0) - Ca[14C]O2[18O] 1.782e-21 1.785e-21 -20.749 -20.748 0.001 (0) - H[14C][18O]O[18O]- 1.024e-21 9.367e-22 -20.990 -21.028 -0.039 (0) - H[14C][18O]2O- 1.024e-21 9.367e-22 -20.990 -21.028 -0.039 (0) - H[14C]O[18O]2- 1.024e-21 9.367e-22 -20.990 -21.028 -0.039 (0) - [14C]O2[18O]-2 9.142e-22 6.405e-22 -21.039 -21.194 -0.155 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 9.903e-14 + H2 4.951e-14 4.960e-14 -13.305 -13.305 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.773 -65.773 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.172 -68.172 0.001 (0) +[13C](-4) 6.551e-22 + [13C]H4 6.551e-22 6.561e-22 -21.184 -21.183 0.001 (0) +[13C](4) 6.514e-05 + H[13C]O3- 5.254e-05 4.807e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.586e-08 4.593e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.124e-08 2.189e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.438 0.001 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 3.157e-33 + [14C]H4 3.157e-33 3.162e-33 -32.501 -32.500 0.001 (0) +[14C](4) 3.162e-16 + H[14C]O3- 2.554e-16 2.336e-16 -15.593 -15.631 -0.039 (0) + [14C]O2 5.314e-17 5.323e-17 -16.275 -16.274 0.001 (0) + CaH[14C]O3+ 5.393e-18 4.947e-18 -17.268 -17.306 -0.037 (0) + H[14C]O2[18O]- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) + H[14C]O[18O]O- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) + H[14C][18O]O2- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) + Ca[14C]O3 2.956e-19 2.961e-19 -18.529 -18.529 0.001 (0) + [14C]O[18O] 2.210e-19 2.213e-19 -18.656 -18.655 0.001 (0) + [14C]O3-2 1.517e-19 1.062e-19 -18.819 -18.974 -0.155 (0) + CaH[14C]O2[18O]+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0) + CaH[14C]O[18O]O+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0) + CaH[14C][18O]O2+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0) + Ca[14C]O2[18O] 1.770e-21 1.773e-21 -20.752 -20.751 0.001 (0) + H[14C]O[18O]2- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0) + H[14C][18O]2O- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0) + H[14C][18O]O[18O]- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0) + [14C]O2[18O]-2 9.078e-22 6.359e-22 -21.042 -21.197 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) - HCO2[18O]- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) - HC[18O]O2- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) - CO[18O] 4.138e-06 4.144e-06 -5.383 -5.383 0.001 (0) - CaHCO2[18O]+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.980e-07 1.816e-07 -6.703 -6.741 -0.037 (0) - H[13C][18O]O2- 1.123e-07 1.027e-07 -6.950 -6.988 -0.039 (0) - H[13C]O[18O]O- 1.123e-07 1.027e-07 -6.950 -6.988 -0.039 (0) - H[13C]O2[18O]- 1.123e-07 1.027e-07 -6.950 -6.988 -0.039 (0) -[18O](0) 1.670e-16 - O[18O] 1.666e-16 1.669e-16 -15.778 -15.778 0.001 (0) - [18O]2 1.662e-19 1.665e-19 -18.779 -18.779 0.001 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.172 -68.172 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.173 -71.173 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.82 -10.33 -1.50 [13C][18O]2 - [13C]H4(g) -123.08 -125.94 -2.86 [13C]H4 - [13C]O2(g) -3.46 -4.93 -1.47 [13C]O2 - [13C]O[18O](g) -5.84 -7.63 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.32 -21.18 -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) -20.17 -21.67 -1.50 [14C][18O]2 - [14C]H4(g) -134.43 -137.29 -2.86 [14C]H4 - [14C]O2(g) -14.80 -16.27 -1.47 [14C]O2 - [14C]O[18O](g) -17.18 -18.97 -1.79 [14C]O[18O] - [18O]2(g) -16.49 -18.78 -2.29 [18O]2 + [14C]H4(g) -29.64 -32.50 -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) -68.88 -71.17 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -9.99 -1.83 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.14 3.57 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.93 6.27 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.83 0.87 7.69 Ca[13C]O[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 @@ -10255,14 +10188,14 @@ O(0) 8.385e-14 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 + CH4(g) -16.37 -19.23 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.92 -5.70 -1.79 CO[18O] - H2(g) -36.35 -39.50 -3.15 H2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.15 -13.30 -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) -10.49 -13.38 -2.89 O2 - O[18O](g) -13.19 -16.08 -2.89 O[18O] + O2(g) -62.88 -65.77 -2.89 O2 + O[18O](g) -65.58 -68.47 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10330,42 +10263,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.82e-01 - CaCO2[18O](s) 3.02e-06 3.02e-06 6.05e-03 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 - CaC[18O]3(s) 4.25e-12 4.25e-12 8.49e-09 - Ca[13C]O3(s) 5.86e-06 5.86e-06 1.17e-02 - Ca[13C]O2[18O](s) 3.61e-08 3.61e-08 7.22e-05 - Ca[13C]O[18O]2(s) 7.41e-11 7.41e-11 1.48e-07 - Ca[13C][18O]3(s) 5.07e-14 5.07e-14 1.01e-10 - Ca[14C]O3(s) 2.49e-17 2.49e-17 4.97e-14 - Ca[14C]O2[18O](s) 1.53e-19 1.53e-19 3.06e-16 - Ca[14C]O[18O]2(s) 3.14e-22 3.14e-22 6.28e-19 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11 + Ca[14C]O3(s) 2.47e-17 2.47e-17 4.94e-14 + Ca[14C]O2[18O](s) 1.52e-19 1.52e-19 3.04e-16 + Ca[14C]O[18O]2(s) 3.12e-22 3.12e-22 6.24e-19 + Ca[14C][18O]3(s) 2.13e-25 2.12e-25 4.27e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9914 permil - R(13C) 1.18926e-02 63.72 permil - R(14C) 5.02641e-14 4.2746 pmc - R(18O) H2O(l) 1.99519e-03 -4.9929 permil + R(18O) 1.99519e-03 -4.9911 permil + R(13C) 1.11547e-02 -2.2834 permil + R(14C) 4.98732e-14 4.2413 pmc + R(18O) H2O(l) 1.99519e-03 -4.9926 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil - R(18O) O2(aq) 1.99519e-03 -4.9929 permil - R(13C) CO2(aq) 1.18075e-02 56.108 permil - R(14C) CO2(aq) 4.95467e-14 4.2136 pmc + R(13C) CO2(aq) 1.10748e-02 -9.4237 permil + R(14C) CO2(aq) 4.91614e-14 4.1808 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil - R(18O) HCO3- 1.99519e-03 -4.9929 permil - R(13C) HCO3- 1.19102e-02 65.296 permil - R(14C) HCO3- 5.04126e-14 4.2872 pmc - R(18O) CO3-2 1.99519e-03 -4.9929 permil - R(13C) CO3-2 1.18931e-02 63.767 permil - R(14C) CO3-2 5.02680e-14 4.2749 pmc - R(18O) Calcite 2.05263e-03 23.653 permil - R(13C) Calcite 1.19338e-02 67.406 permil - R(14C) Calcite 5.06125e-14 4.3042 pmc + R(18O) HCO3- 1.99519e-03 -4.9926 permil + R(13C) HCO3- 1.11712e-02 -0.80578 permil + R(14C) HCO3- 5.00205e-14 4.2539 pmc + R(18O) CO3-2 1.99519e-03 -4.9926 permil + R(13C) CO3-2 1.11552e-02 -2.2397 permil + R(14C) CO3-2 4.98770e-14 4.2416 pmc + R(13C) CH4(aq) 1.10748e-02 -9.4237 permil + R(14C) CH4(aq) 4.91614e-14 4.1808 pmc + R(18O) Calcite 2.05263e-03 23.654 permil + R(13C) Calcite 1.11933e-02 1.1733 permil + R(14C) Calcite 5.02188e-14 4.2707 pmc --------------------------------Isotope Alphas--------------------------------- @@ -10375,14 +10309,15 @@ Calcite 5.00e-04 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 -2.2695e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 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 -1.6622e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7408e-09 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-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-12 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 @@ -10391,161 +10326,158 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.836e-03 5.819e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.940e-05 6.920e-05 - [14C] 2.933e-16 2.925e-16 + [13C] 6.514e-05 6.495e-05 + [14C] 2.913e-16 2.904e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.166 Adjusted to redox equilibrium + pe = -1.907 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.836e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.295e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 74 (175 overall) + Iterations = 96 (197 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.838 -123.837 0.001 (0) -C(4) 5.836e-03 - HCO3- 4.700e-03 4.300e-03 -2.328 -2.367 -0.039 (0) - CO2 9.951e-04 9.967e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.925e-05 9.104e-05 -4.003 -4.041 -0.037 (0) - HCO[18O]O- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) - HC[18O]O2- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) - HCO2[18O]- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) - CaCO3 5.457e-06 5.465e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.138e-06 4.145e-06 -5.383 -5.383 0.001 (0) - CO3-2 2.799e-06 1.961e-06 -5.553 -5.708 -0.155 (0) - CaHCO2[18O]+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.266e-08 3.271e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) - HCO[18O]2- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) - HC[18O]O[18O]- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) - CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.155 (0) +C(-4) 5.580e-20 + CH4 5.580e-20 5.589e-20 -19.253 -19.253 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.925e-05 9.104e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.457e-06 5.465e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.182e-06 1.084e-06 -5.927 -5.965 -0.037 (0) - CaHCO2[18O]+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.490e-08 6.500e-08 -7.188 -7.187 0.001 (0) - CaCO2[18O] 3.266e-08 3.271e-08 -7.486 -7.485 0.001 (0) -H(0) 6.973e-40 - H2 3.487e-40 3.492e-40 -39.458 -39.457 0.001 (0) -O(0) 6.824e-14 - O2 3.399e-14 3.404e-14 -13.469 -13.468 0.001 (0) - O[18O] 1.356e-16 1.358e-16 -15.868 -15.867 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.765 -125.765 0.001 (0) -[13C](4) 6.940e-05 - H[13C]O3- 5.598e-05 5.121e-05 -4.252 -4.291 -0.039 (0) - [13C]O2 1.175e-05 1.177e-05 -4.930 -4.929 0.001 (0) - CaH[13C]O3+ 1.182e-06 1.084e-06 -5.927 -5.965 -0.037 (0) - H[13C]O[18O]O- 1.117e-07 1.022e-07 -6.952 -6.991 -0.039 (0) - H[13C][18O]O2- 1.117e-07 1.022e-07 -6.952 -6.991 -0.039 (0) - H[13C]O2[18O]- 1.117e-07 1.022e-07 -6.952 -6.991 -0.039 (0) - Ca[13C]O3 6.490e-08 6.500e-08 -7.188 -7.187 0.001 (0) - [13C]O[18O] 4.886e-08 4.894e-08 -7.311 -7.310 0.001 (0) - [13C]O3-2 3.329e-08 2.332e-08 -7.478 -7.632 -0.155 (0) - CaH[13C]O2[18O]+ 2.358e-09 2.164e-09 -8.627 -8.665 -0.037 (0) - CaH[13C]O[18O]O+ 2.358e-09 2.164e-09 -8.627 -8.665 -0.037 (0) - CaH[13C][18O]O2+ 2.358e-09 2.164e-09 -8.627 -8.665 -0.037 (0) - Ca[13C]O2[18O] 3.884e-10 3.891e-10 -9.411 -9.410 0.001 (0) - H[13C][18O]O[18O]- 2.228e-10 2.039e-10 -9.652 -9.691 -0.039 (0) - H[13C]O[18O]2- 2.228e-10 2.039e-10 -9.652 -9.691 -0.039 (0) - H[13C][18O]2O- 2.228e-10 2.039e-10 -9.652 -9.691 -0.039 (0) - [13C]O2[18O]-2 1.993e-10 1.396e-10 -9.701 -9.855 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.143 -137.142 0.001 (0) -[14C](4) 2.933e-16 - H[14C]O3- 2.369e-16 2.168e-16 -15.625 -15.664 -0.039 (0) - [14C]O2 4.930e-17 4.938e-17 -16.307 -16.306 0.001 (0) - CaH[14C]O3+ 5.003e-18 4.590e-18 -17.301 -17.338 -0.037 (0) - H[14C][18O]O2- 4.727e-19 4.325e-19 -18.325 -18.364 -0.039 (0) - H[14C]O2[18O]- 4.727e-19 4.325e-19 -18.325 -18.364 -0.039 (0) - H[14C]O[18O]O- 4.727e-19 4.325e-19 -18.325 -18.364 -0.039 (0) - Ca[14C]O3 2.743e-19 2.747e-19 -18.562 -18.561 0.001 (0) - [14C]O[18O] 2.050e-19 2.054e-19 -18.688 -18.688 0.001 (0) - [14C]O3-2 1.407e-19 9.857e-20 -18.852 -19.006 -0.155 (0) - CaH[14C]O[18O]O+ 9.983e-21 9.158e-21 -20.001 -20.038 -0.037 (0) - CaH[14C]O2[18O]+ 9.983e-21 9.158e-21 -20.001 -20.038 -0.037 (0) - CaH[14C][18O]O2+ 9.983e-21 9.158e-21 -20.001 -20.038 -0.037 (0) - Ca[14C]O2[18O] 1.642e-21 1.644e-21 -20.785 -20.784 0.001 (0) - H[14C][18O]2O- 9.432e-22 8.629e-22 -21.025 -21.064 -0.039 (0) - H[14C]O[18O]2- 9.432e-22 8.629e-22 -21.025 -21.064 -0.039 (0) - H[14C][18O]O[18O]- 9.432e-22 8.629e-22 -21.025 -21.064 -0.039 (0) - [14C]O2[18O]-2 8.422e-22 5.900e-22 -21.075 -21.229 -0.155 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 9.759e-14 + H2 4.880e-14 4.888e-14 -13.312 -13.311 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.761 -65.760 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.160 -68.159 0.001 (0) +[13C](-4) 6.179e-22 + [13C]H4 6.179e-22 6.189e-22 -21.209 -21.208 0.001 (0) +[13C](4) 6.514e-05 + H[13C]O3- 5.254e-05 4.807e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.586e-08 4.593e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 2.743e-33 + [14C]H4 2.743e-33 2.748e-33 -32.562 -32.561 0.001 (0) +[14C](4) 2.913e-16 + H[14C]O3- 2.353e-16 2.152e-16 -15.628 -15.667 -0.039 (0) + [14C]O2 4.895e-17 4.904e-17 -16.310 -16.309 0.001 (0) + CaH[14C]O3+ 4.968e-18 4.557e-18 -17.304 -17.341 -0.037 (0) + H[14C]O2[18O]- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) + H[14C]O[18O]O- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) + H[14C][18O]O2- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) + Ca[14C]O3 2.724e-19 2.728e-19 -18.565 -18.564 0.001 (0) + [14C]O[18O] 2.036e-19 2.039e-19 -18.691 -18.691 0.001 (0) + [14C]O3-2 1.397e-19 9.788e-20 -18.855 -19.009 -0.155 (0) + CaH[14C]O2[18O]+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0) + CaH[14C]O[18O]O+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0) + CaH[14C][18O]O2+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0) + Ca[14C]O2[18O] 1.630e-21 1.633e-21 -20.788 -20.787 0.001 (0) + H[14C]O[18O]2- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0) + H[14C][18O]2O- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0) + H[14C][18O]O[18O]- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0) + [14C]O2[18O]-2 8.363e-22 5.858e-22 -21.078 -21.232 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) - HCO2[18O]- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) - HC[18O]O2- 9.377e-06 8.579e-06 -5.028 -5.067 -0.039 (0) - CO[18O] 4.138e-06 4.145e-06 -5.383 -5.383 0.001 (0) - CaHCO2[18O]+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - H[13C][18O]O2- 1.117e-07 1.022e-07 -6.952 -6.991 -0.039 (0) - H[13C]O[18O]O- 1.117e-07 1.022e-07 -6.952 -6.991 -0.039 (0) - H[13C]O2[18O]- 1.117e-07 1.022e-07 -6.952 -6.991 -0.039 (0) -[18O](0) 1.359e-16 - O[18O] 1.356e-16 1.358e-16 -15.868 -15.867 0.001 (0) - [18O]2 1.353e-19 1.355e-19 -18.869 -18.868 0.001 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.160 -68.159 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.161 -71.160 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.83 -10.33 -1.50 [13C][18O]2 - [13C]H4(g) -122.90 -125.76 -2.86 [13C]H4 - [13C]O2(g) -3.46 -4.93 -1.47 [13C]O2 - [13C]O[18O](g) -5.84 -7.63 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.20 -21.71 -1.50 [14C][18O]2 - [14C]H4(g) -134.28 -137.14 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.35 -21.21 -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) -20.21 -21.71 -1.50 [14C][18O]2 + [14C]H4(g) -29.70 -32.56 -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) -16.58 -18.87 -2.29 [18O]2 + [18O]2(g) -68.87 -71.16 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -9.99 -1.83 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.14 3.57 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.93 6.27 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.83 0.87 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.37 -13.21 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.51 -7.81 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.30 -5.11 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.20 -10.51 7.69 Ca[14C]O[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) -120.98 -123.84 -2.86 CH4 + CH4(g) -16.39 -19.25 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.92 -5.70 -1.79 CO[18O] - H2(g) -36.31 -39.46 -3.15 H2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.16 -13.31 -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) -10.58 -13.47 -2.89 O2 - O[18O](g) -13.28 -16.17 -2.89 O[18O] + O2(g) -62.87 -65.76 -2.89 O2 + O[18O](g) -65.57 -68.46 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10569,6 +10501,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 44. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -10607,42 +10545,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.82e-01 - CaCO2[18O](s) 3.02e-06 3.02e-06 6.05e-03 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 - CaC[18O]3(s) 4.25e-12 4.25e-12 8.49e-09 - Ca[13C]O3(s) 5.83e-06 5.83e-06 1.17e-02 - Ca[13C]O2[18O](s) 3.59e-08 3.59e-08 7.18e-05 - Ca[13C]O[18O]2(s) 7.37e-11 7.37e-11 1.47e-07 - Ca[13C][18O]3(s) 5.04e-14 5.04e-14 1.01e-10 - Ca[14C]O3(s) 2.29e-17 2.29e-17 4.58e-14 - Ca[14C]O2[18O](s) 1.41e-19 1.41e-19 2.82e-16 - Ca[14C]O[18O]2(s) 2.89e-22 2.89e-22 5.79e-19 - Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.27e-17 2.27e-17 4.55e-14 + Ca[14C]O2[18O](s) 1.40e-19 1.40e-19 2.80e-16 + Ca[14C]O[18O]2(s) 2.87e-22 2.87e-22 5.75e-19 + Ca[14C][18O]3(s) 1.97e-25 1.96e-25 3.93e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9913 permil - R(13C) 1.18354e-02 58.605 permil - R(14C) 4.63021e-14 3.9376 pmc - R(18O) H2O(l) 1.99519e-03 -4.9928 permil + R(18O) 1.99519e-03 -4.9909 permil + R(13C) 1.11555e-02 -2.2131 permil + R(14C) 4.59446e-14 3.9072 pmc + R(18O) H2O(l) 1.99519e-03 -4.9925 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil - R(18O) O2(aq) 1.99519e-03 -4.9928 permil - R(13C) CO2(aq) 1.17507e-02 51.029 permil - R(14C) CO2(aq) 4.56413e-14 3.8814 pmc + R(13C) CO2(aq) 1.10756e-02 -9.3539 permil + R(14C) CO2(aq) 4.52889e-14 3.8515 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil - R(18O) HCO3- 1.99519e-03 -4.9928 permil - R(13C) HCO3- 1.18529e-02 60.172 permil - R(14C) HCO3- 4.64389e-14 3.9493 pmc - R(18O) CO3-2 1.99519e-03 -4.9928 permil - R(13C) CO3-2 1.18359e-02 58.651 permil - R(14C) CO3-2 4.63057e-14 3.9379 pmc + R(18O) HCO3- 1.99519e-03 -4.9925 permil + R(13C) HCO3- 1.11720e-02 -0.73536 permil + R(14C) HCO3- 4.60803e-14 3.9188 pmc + R(18O) CO3-2 1.99519e-03 -4.9925 permil + R(13C) CO3-2 1.11559e-02 -2.1694 permil + R(14C) CO3-2 4.59481e-14 3.9075 pmc + R(13C) CH4(aq) 1.10756e-02 -9.3539 permil + R(14C) CH4(aq) 4.52889e-14 3.8515 pmc R(18O) Calcite 2.05263e-03 23.654 permil - R(13C) Calcite 1.18764e-02 62.272 permil - R(14C) Calcite 4.66230e-14 3.9649 pmc + R(13C) Calcite 1.11941e-02 1.2438 permil + R(14C) Calcite 4.62630e-14 3.9343 pmc --------------------------------Isotope Alphas--------------------------------- @@ -10652,14 +10591,15 @@ Calcite 5.00e-04 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 -2.2914e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 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 -1.5559e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6745e-09 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-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-11 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 @@ -10668,146 +10608,143 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.836e-03 5.819e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.907e-05 6.887e-05 - [14C] 2.702e-16 2.694e-16 + [13C] 6.515e-05 6.496e-05 + [14C] 2.683e-16 2.675e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.165 Adjusted to redox equilibrium + pe = -1.847 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.836e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.295e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 38 + Iterations = 115 (216 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.829 -123.828 0.001 (0) -C(4) 5.836e-03 - HCO3- 4.700e-03 4.300e-03 -2.328 -2.367 -0.039 (0) - CO2 9.951e-04 9.968e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.926e-05 9.105e-05 -4.003 -4.041 -0.037 (0) - HC[18O]O2- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) - HCO2[18O]- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) - HCO[18O]O- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) - CaCO3 5.457e-06 5.466e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.138e-06 4.145e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.799e-06 1.961e-06 -5.553 -5.708 -0.155 (0) - CaHCO2[18O]+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.266e-08 3.272e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) - HCO[18O]2- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) - HC[18O]O[18O]- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) +C(-4) 1.831e-20 + CH4 1.831e-20 1.834e-20 -19.737 -19.737 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.926e-05 9.105e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.457e-06 5.466e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.176e-06 1.079e-06 -5.929 -5.967 -0.037 (0) - CaHCO2[18O]+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.459e-08 6.469e-08 -7.190 -7.189 0.001 (0) - CaCO2[18O] 3.266e-08 3.272e-08 -7.486 -7.485 0.001 (0) -H(0) 7.008e-40 - H2 3.504e-40 3.510e-40 -39.455 -39.455 0.001 (0) -O(0) 6.757e-14 - O2 3.365e-14 3.371e-14 -13.473 -13.472 0.001 (0) - O[18O] 1.343e-16 1.345e-16 -15.872 -15.871 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.759 -125.758 0.001 (0) -[13C](4) 6.907e-05 - H[13C]O3- 5.571e-05 5.097e-05 -4.254 -4.293 -0.039 (0) - [13C]O2 1.169e-05 1.171e-05 -4.932 -4.931 0.001 (0) - CaH[13C]O3+ 1.176e-06 1.079e-06 -5.929 -5.967 -0.037 (0) - H[13C][18O]O2- 1.112e-07 1.017e-07 -6.954 -6.993 -0.039 (0) - H[13C]O2[18O]- 1.112e-07 1.017e-07 -6.954 -6.993 -0.039 (0) - H[13C]O[18O]O- 1.112e-07 1.017e-07 -6.954 -6.993 -0.039 (0) - Ca[13C]O3 6.459e-08 6.469e-08 -7.190 -7.189 0.001 (0) - [13C]O[18O] 4.862e-08 4.870e-08 -7.313 -7.312 0.001 (0) - [13C]O3-2 3.313e-08 2.321e-08 -7.480 -7.634 -0.155 (0) - CaH[13C]O[18O]O+ 2.347e-09 2.153e-09 -8.629 -8.667 -0.037 (0) - CaH[13C][18O]O2+ 2.347e-09 2.153e-09 -8.629 -8.667 -0.037 (0) - CaH[13C]O2[18O]+ 2.347e-09 2.153e-09 -8.629 -8.667 -0.037 (0) - Ca[13C]O2[18O] 3.866e-10 3.872e-10 -9.413 -9.412 0.001 (0) - H[13C][18O]O[18O]- 2.218e-10 2.029e-10 -9.654 -9.693 -0.039 (0) - H[13C]O[18O]2- 2.218e-10 2.029e-10 -9.654 -9.693 -0.039 (0) - H[13C][18O]2O- 2.218e-10 2.029e-10 -9.654 -9.693 -0.039 (0) - [13C]O2[18O]-2 1.983e-10 1.389e-10 -9.703 -9.857 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.170 -137.169 0.001 (0) -[14C](4) 2.702e-16 - H[14C]O3- 2.183e-16 1.997e-16 -15.661 -15.700 -0.039 (0) - [14C]O2 4.542e-17 4.549e-17 -16.343 -16.342 0.001 (0) - CaH[14C]O3+ 4.609e-18 4.228e-18 -17.336 -17.374 -0.037 (0) - H[14C][18O]O2- 4.355e-19 3.984e-19 -18.361 -18.400 -0.039 (0) - H[14C]O2[18O]- 4.355e-19 3.984e-19 -18.361 -18.400 -0.039 (0) - H[14C]O[18O]O- 4.355e-19 3.984e-19 -18.361 -18.400 -0.039 (0) - Ca[14C]O3 2.527e-19 2.531e-19 -18.597 -18.597 0.001 (0) - [14C]O[18O] 1.889e-19 1.892e-19 -18.724 -18.723 0.001 (0) - [14C]O3-2 1.296e-19 9.081e-20 -18.887 -19.042 -0.155 (0) - CaH[14C]O[18O]O+ 9.196e-21 8.436e-21 -20.036 -20.074 -0.037 (0) - CaH[14C]O2[18O]+ 9.196e-21 8.436e-21 -20.036 -20.074 -0.037 (0) - CaH[14C][18O]O2+ 9.196e-21 8.436e-21 -20.036 -20.074 -0.037 (0) - Ca[14C]O2[18O] 1.512e-21 1.515e-21 -20.820 -20.820 0.001 (0) - H[14C]O[18O]2- 8.689e-22 7.949e-22 -21.061 -21.100 -0.039 (0) - H[14C][18O]O[18O]- 8.689e-22 7.949e-22 -21.061 -21.100 -0.039 (0) - H[14C][18O]2O- 8.689e-22 7.949e-22 -21.061 -21.100 -0.039 (0) - [14C]O2[18O]-2 7.759e-22 5.435e-22 -21.110 -21.265 -0.155 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.387e-14 + H2 3.693e-14 3.699e-14 -13.433 -13.432 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.519 -65.518 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.918 -67.917 0.001 (0) +[13C](-4) 2.028e-22 + [13C]H4 2.028e-22 2.032e-22 -21.693 -21.692 0.001 (0) +[13C](4) 6.515e-05 + H[13C]O3- 5.255e-05 4.807e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.586e-08 4.594e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 8.294e-34 + [14C]H4 8.294e-34 8.308e-34 -33.081 -33.081 0.001 (0) +[14C](4) 2.683e-16 + H[14C]O3- 2.167e-16 1.983e-16 -15.664 -15.703 -0.039 (0) + [14C]O2 4.510e-17 4.517e-17 -16.346 -16.345 0.001 (0) + CaH[14C]O3+ 4.577e-18 4.198e-18 -17.339 -17.377 -0.037 (0) + H[14C]O2[18O]- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) + H[14C]O[18O]O- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) + H[14C][18O]O2- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) + Ca[14C]O3 2.509e-19 2.513e-19 -18.600 -18.600 0.001 (0) + [14C]O[18O] 1.875e-19 1.878e-19 -18.727 -18.726 0.001 (0) + [14C]O3-2 1.287e-19 9.017e-20 -18.890 -19.045 -0.155 (0) + CaH[14C]O2[18O]+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0) + CaH[14C]O[18O]O+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0) + CaH[14C][18O]O2+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0) + Ca[14C]O2[18O] 1.502e-21 1.504e-21 -20.823 -20.823 0.001 (0) + H[14C]O[18O]2- 8.628e-22 7.893e-22 -21.064 -21.103 -0.039 (0) + H[14C][18O]2O- 8.628e-22 7.893e-22 -21.064 -21.103 -0.039 (0) + H[14C][18O]O[18O]- 8.628e-22 7.893e-22 -21.064 -21.103 -0.039 (0) + [14C]O2[18O]-2 7.704e-22 5.397e-22 -21.113 -21.268 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) - HCO2[18O]- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) - HC[18O]O2- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) - CO[18O] 4.138e-06 4.145e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - H[13C][18O]O2- 1.112e-07 1.017e-07 -6.954 -6.993 -0.039 (0) - H[13C]O[18O]O- 1.112e-07 1.017e-07 -6.954 -6.993 -0.039 (0) - H[13C]O2[18O]- 1.112e-07 1.017e-07 -6.954 -6.993 -0.039 (0) -[18O](0) 1.346e-16 - O[18O] 1.343e-16 1.345e-16 -15.872 -15.871 0.001 (0) - [18O]2 1.340e-19 1.342e-19 -18.873 -18.872 0.001 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.918 -67.917 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.919 -70.918 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.83 -10.33 -1.50 [13C][18O]2 - [13C]H4(g) -122.90 -125.76 -2.86 [13C]H4 - [13C]O2(g) -3.46 -4.93 -1.47 [13C]O2 - [13C]O[18O](g) -5.84 -7.63 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.24 -21.74 -1.50 [14C][18O]2 - [14C]H4(g) -134.31 -137.17 -2.86 [14C]H4 - [14C]O2(g) -14.87 -16.34 -1.47 [14C]O2 - [14C]O[18O](g) -17.25 -19.04 -1.79 [14C]O[18O] - [18O]2(g) -16.58 -18.87 -2.29 [18O]2 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.83 -21.69 -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) -20.24 -21.75 -1.50 [14C][18O]2 + [14C]H4(g) -30.22 -33.08 -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) -68.63 -70.92 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.00 -1.84 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.14 3.56 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.93 6.26 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.83 0.86 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.40 -13.25 8.15 Ca[14C][18O]3 + 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 @@ -10815,14 +10752,14 @@ O(0) 6.757e-14 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) -120.97 -123.83 -2.86 CH4 + CH4(g) -16.88 -19.74 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.92 -5.70 -1.79 CO[18O] - H2(g) -36.30 -39.45 -3.15 H2 + 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) -10.58 -13.47 -2.89 O2 - O[18O](g) -13.28 -16.17 -2.89 O[18O] + O2(g) -62.63 -65.52 -2.89 O2 + O[18O](g) -65.33 -68.22 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10846,12 +10783,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 45. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -10890,42 +10821,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.82e-01 - CaCO2[18O](s) 3.02e-06 3.02e-06 6.05e-03 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 - CaC[18O]3(s) 4.25e-12 4.25e-12 8.49e-09 - Ca[13C]O3(s) 5.81e-06 5.81e-06 1.16e-02 - Ca[13C]O2[18O](s) 3.58e-08 3.58e-08 7.15e-05 - Ca[13C]O[18O]2(s) 7.34e-11 7.34e-11 1.47e-07 - Ca[13C][18O]3(s) 5.02e-14 5.02e-14 1.00e-10 - Ca[14C]O3(s) 2.11e-17 2.11e-17 4.22e-14 - Ca[14C]O2[18O](s) 1.01e-27 1.00e-29 2.02e-24 - Ca[14C]O[18O]2(s) 2.67e-22 2.67e-22 5.33e-19 - Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.09e-17 2.09e-17 4.19e-14 + Ca[14C]O2[18O](s) 1.29e-19 1.29e-19 2.58e-16 + Ca[14C]O[18O]2(s) 2.65e-22 2.65e-22 5.29e-19 + Ca[14C][18O]3(s) 1.81e-25 1.80e-25 3.62e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9911 permil - R(13C) 1.17827e-02 53.891 permil - R(14C) 4.26731e-14 3.629 pmc - R(18O) H2O(l) 1.99519e-03 -4.9927 permil + R(18O) 1.99519e-03 -4.9908 permil + R(13C) 1.11562e-02 -2.1483 permil + R(14C) 4.23255e-14 3.5994 pmc + R(18O) H2O(l) 1.99519e-03 -4.9923 permil R(18O) OH- 1.92122e-03 -41.88 permil - R(18O) H3O+ 2.04132e-03 18.015 permil - R(18O) O2(aq) 1.99519e-03 -4.9927 permil - R(13C) CO2(aq) 1.16984e-02 46.349 permil - R(14C) CO2(aq) 4.20641e-14 3.5772 pmc - R(18O) CO2(aq) 2.07915e-03 36.881 permil - R(18O) HCO3- 1.99519e-03 -4.9927 permil - R(13C) HCO3- 1.18002e-02 55.452 permil - R(14C) HCO3- 4.27992e-14 3.6397 pmc - R(18O) CO3-2 1.99519e-03 -4.9927 permil - R(13C) CO3-2 1.17832e-02 53.937 permil - R(14C) CO3-2 4.26764e-14 3.6293 pmc + R(18O) H3O+ 2.04132e-03 18.016 permil + R(13C) CO2(aq) 1.10763e-02 -9.2895 permil + R(14C) CO2(aq) 4.17214e-14 3.5481 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9923 permil + R(13C) HCO3- 1.11727e-02 -0.67047 permil + R(14C) HCO3- 4.24505e-14 3.6101 pmc + R(18O) CO3-2 1.99519e-03 -4.9923 permil + R(13C) CO3-2 1.11567e-02 -2.1046 permil + R(14C) CO3-2 4.23287e-14 3.5997 pmc + R(13C) CH4(aq) 1.10763e-02 -9.2895 permil + R(14C) CH4(aq) 4.17214e-14 3.5481 pmc R(18O) Calcite 2.05263e-03 23.654 permil - R(13C) Calcite 1.18235e-02 57.543 permil - R(14C) Calcite 4.27059e-14 3.6318 pmc + R(13C) Calcite 1.11948e-02 1.3089 permil + R(14C) Calcite 4.26188e-14 3.6244 pmc --------------------------------Isotope Alphas--------------------------------- @@ -10935,174 +10867,175 @@ Calcite 5.00e-04 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 -2.2328e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 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 -1.6934e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6444e-09 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-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-12 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) 1.0153 15.143 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.836e-03 5.819e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.877e-05 6.857e-05 - [14C] 2.490e-16 2.483e-16 + [13C] 6.515e-05 6.496e-05 + [14C] 2.472e-16 2.465e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.134 Adjusted to redox equilibrium + pe = -1.882 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.836e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.295e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 75 (176 overall) + Iterations = 49 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.586 -123.585 0.001 (0) -C(4) 5.836e-03 - HCO3- 4.701e-03 4.300e-03 -2.328 -2.366 -0.039 (0) - CO2 9.952e-04 9.968e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.926e-05 9.105e-05 -4.003 -4.041 -0.037 (0) - HCO2[18O]- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) - HCO[18O]O- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) - HC[18O]O2- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) - CaCO3 5.457e-06 5.466e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.138e-06 4.145e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.799e-06 1.961e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.266e-08 3.272e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) - HCO[18O]2- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) - HC[18O]O[18O]- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) +C(-4) 3.534e-20 + CH4 3.534e-20 3.540e-20 -19.452 -19.451 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.926e-05 9.105e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.457e-06 5.466e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.171e-06 1.074e-06 -5.931 -5.969 -0.037 (0) - CaHCO2[18O]+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.430e-08 6.441e-08 -7.192 -7.191 0.001 (0) - CaCO2[18O] 3.266e-08 3.272e-08 -7.486 -7.485 0.001 (0) -H(0) 8.060e-40 - H2 4.030e-40 4.036e-40 -39.395 -39.394 0.001 (0) -O(0) 5.108e-14 - O2 2.544e-14 2.548e-14 -13.594 -13.594 0.001 (0) - O[18O] 1.015e-16 1.017e-16 -15.993 -15.993 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.518 -125.517 0.001 (0) -[13C](4) 6.877e-05 - H[13C]O3- 5.547e-05 5.075e-05 -4.256 -4.295 -0.039 (0) - [13C]O2 1.164e-05 1.166e-05 -4.934 -4.933 0.001 (0) - CaH[13C]O3+ 1.171e-06 1.074e-06 -5.931 -5.969 -0.037 (0) - H[13C]O2[18O]- 1.107e-07 1.012e-07 -6.956 -6.995 -0.039 (0) - H[13C]O[18O]O- 1.107e-07 1.012e-07 -6.956 -6.995 -0.039 (0) - H[13C][18O]O2- 1.107e-07 1.012e-07 -6.956 -6.995 -0.039 (0) - Ca[13C]O3 6.430e-08 6.441e-08 -7.192 -7.191 0.001 (0) - [13C]O[18O] 4.841e-08 4.849e-08 -7.315 -7.314 0.001 (0) - [13C]O3-2 3.299e-08 2.311e-08 -7.482 -7.636 -0.155 (0) - CaH[13C][18O]O2+ 2.337e-09 2.144e-09 -8.631 -8.669 -0.037 (0) - CaH[13C]O2[18O]+ 2.337e-09 2.144e-09 -8.631 -8.669 -0.037 (0) - CaH[13C]O[18O]O+ 2.337e-09 2.144e-09 -8.631 -8.669 -0.037 (0) - Ca[13C]O2[18O] 3.849e-10 3.855e-10 -9.415 -9.414 0.001 (0) - H[13C][18O]O[18O]- 2.208e-10 2.020e-10 -9.656 -9.695 -0.039 (0) - H[13C]O[18O]2- 2.208e-10 2.020e-10 -9.656 -9.695 -0.039 (0) - H[13C][18O]2O- 2.208e-10 2.020e-10 -9.656 -9.695 -0.039 (0) - [13C]O2[18O]-2 1.974e-10 1.383e-10 -9.705 -9.859 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.962 -136.961 0.001 (0) -[14C](4) 2.490e-16 - H[14C]O3- 2.012e-16 1.841e-16 -15.696 -15.735 -0.039 (0) - [14C]O2 4.186e-17 4.193e-17 -16.378 -16.377 0.001 (0) - CaH[14C]O3+ 4.248e-18 3.897e-18 -17.372 -17.409 -0.037 (0) - H[14C][18O]O2- 4.014e-19 3.672e-19 -18.396 -18.435 -0.039 (0) - H[14C]O2[18O]- 4.014e-19 3.672e-19 -18.396 -18.435 -0.039 (0) - H[14C]O[18O]O- 4.014e-19 3.672e-19 -18.396 -18.435 -0.039 (0) - Ca[14C]O3 2.329e-19 2.333e-19 -18.633 -18.632 0.001 (0) - [14C]O[18O] 1.741e-19 1.744e-19 -18.759 -18.759 0.001 (0) - [14C]O3-2 1.195e-19 8.369e-20 -18.923 -19.077 -0.155 (0) - CaH[14C]O[18O]O+ 8.476e-21 7.775e-21 -20.072 -20.109 -0.037 (0) - CaH[14C]O2[18O]+ 8.476e-21 7.775e-21 -20.072 -20.109 -0.037 (0) - CaH[14C][18O]O2+ 8.476e-21 7.775e-21 -20.072 -20.109 -0.037 (0) - Ca[14C]O2[18O] 1.394e-21 1.396e-21 -20.856 -20.855 0.001 (0) - H[14C][18O]O[18O]- 8.008e-22 7.327e-22 -21.096 -21.135 -0.039 (0) - H[14C][18O]2O- 8.008e-22 7.327e-22 -21.096 -21.135 -0.039 (0) - H[14C]O[18O]2- 8.008e-22 7.327e-22 -21.096 -21.135 -0.039 (0) - [14C]O2[18O]-2 7.151e-22 5.010e-22 -21.146 -21.300 -0.155 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 8.706e-14 + H2 4.353e-14 4.360e-14 -13.361 -13.360 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.661 -65.661 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.060 -68.060 0.001 (0) +[13C](-4) 3.914e-22 + [13C]H4 3.914e-22 3.921e-22 -21.407 -21.407 0.001 (0) +[13C](4) 6.515e-05 + H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.587e-08 4.594e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 1.474e-33 + [14C]H4 1.474e-33 1.477e-33 -32.831 -32.831 0.001 (0) +[14C](4) 2.472e-16 + H[14C]O3- 1.997e-16 1.827e-16 -15.700 -15.738 -0.039 (0) + [14C]O2 4.155e-17 4.161e-17 -16.381 -16.381 0.001 (0) + CaH[14C]O3+ 4.216e-18 3.868e-18 -17.375 -17.413 -0.037 (0) + H[14C]O2[18O]- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) + H[14C]O[18O]O- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) + H[14C][18O]O2- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) + Ca[14C]O3 2.311e-19 2.315e-19 -18.636 -18.635 0.001 (0) + [14C]O[18O] 1.728e-19 1.730e-19 -18.763 -18.762 0.001 (0) + [14C]O3-2 1.186e-19 8.306e-20 -18.926 -19.081 -0.155 (0) + CaH[14C]O2[18O]+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0) + CaH[14C]O[18O]O+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0) + CaH[14C][18O]O2+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0) + Ca[14C]O2[18O] 1.383e-21 1.386e-21 -20.859 -20.858 0.001 (0) + H[14C]O[18O]2- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0) + H[14C][18O]2O- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0) + H[14C][18O]O[18O]- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0) + [14C]O2[18O]-2 7.097e-22 4.972e-22 -21.149 -21.303 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) - HCO2[18O]- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) - HC[18O]O2- 9.378e-06 8.580e-06 -5.028 -5.067 -0.039 (0) - CO[18O] 4.138e-06 4.145e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.980e-07 1.817e-07 -6.703 -6.741 -0.037 (0) -[18O](0) 1.017e-16 - O[18O] 1.015e-16 1.017e-16 -15.993 -15.993 0.001 (0) - [18O]2 1.013e-19 1.014e-19 -18.994 -18.994 0.001 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.060 -68.060 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.062 -71.061 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.83 -10.33 -1.50 [13C][18O]2 - [13C]H4(g) -122.66 -125.52 -2.86 [13C]H4 - [13C]O2(g) -3.46 -4.93 -1.47 [13C]O2 - [13C]O[18O](g) -5.85 -7.63 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.27 -21.78 -1.50 [14C][18O]2 - [14C]H4(g) -134.10 -136.96 -2.86 [14C]H4 + [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) -20.28 -21.78 -1.50 [14C][18O]2 + [14C]H4(g) -29.97 -32.83 -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) -16.70 -18.99 -2.29 [18O]2 + [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) -10.00 -1.84 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.15 3.56 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.94 6.26 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.83 0.86 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.44 -13.28 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.59 -7.88 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.37 -5.18 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.27 -10.58 7.69 Ca[14C]O[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) -120.73 -123.59 -2.86 CH4 + 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) -36.24 -39.39 -3.15 H2 + 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) -10.70 -13.59 -2.89 O2 - O[18O](g) -13.40 -16.29 -2.89 O[18O] + O2(g) -62.77 -65.66 -2.89 O2 + O[18O](g) -65.47 -68.36 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11126,12 +11059,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 46. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -11170,42 +11097,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.82e-01 - CaCO2[18O](s) 3.02e-06 3.02e-06 6.05e-03 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.78e-06 5.78e-06 1.16e-02 - Ca[13C]O2[18O](s) 3.56e-08 3.56e-08 7.12e-05 - Ca[13C]O[18O]2(s) 7.31e-11 7.31e-11 1.46e-07 - Ca[13C][18O]3(s) 5.00e-14 5.00e-14 1.00e-10 - Ca[14C]O3(s) 1.94e-17 1.94e-17 3.89e-14 - Ca[14C]O2[18O](s) 1.20e-19 1.20e-19 2.39e-16 - Ca[14C]O[18O]2(s) 2.46e-22 2.46e-22 4.91e-19 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.93e-17 1.93e-17 3.86e-14 + Ca[14C]O2[18O](s) 1.19e-19 1.19e-19 2.38e-16 + Ca[14C]O[18O]2(s) 2.44e-22 2.44e-22 4.88e-19 + Ca[14C][18O]3(s) 1.67e-25 1.66e-25 3.34e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.991 permil - R(13C) 1.17342e-02 49.548 permil - R(14C) 3.93098e-14 3.343 pmc - R(18O) H2O(l) 1.99519e-03 -4.9925 permil - R(18O) OH- 1.92122e-03 -41.88 permil - R(18O) H3O+ 2.04132e-03 18.015 permil - R(18O) O2(aq) 1.99519e-03 -4.9925 permil - R(13C) CO2(aq) 1.16502e-02 42.037 permil - R(14C) CO2(aq) 3.87488e-14 3.2953 pmc - R(18O) CO2(aq) 2.07915e-03 36.881 permil - R(18O) HCO3- 1.99519e-03 -4.9925 permil - R(13C) HCO3- 1.17515e-02 51.103 permil - R(14C) HCO3- 3.94259e-14 3.3529 pmc - R(18O) CO3-2 1.99519e-03 -4.9925 permil - R(13C) CO3-2 1.17347e-02 49.594 permil - R(14C) CO3-2 3.93128e-14 3.3432 pmc + R(18O) 1.99519e-03 -4.9907 permil + R(13C) 1.11568e-02 -2.0886 permil + R(14C) 3.89914e-14 3.3159 pmc + R(18O) H2O(l) 1.99519e-03 -4.9922 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.016 permil + R(13C) CO2(aq) 1.10770e-02 -9.2303 permil + R(14C) CO2(aq) 3.84349e-14 3.2686 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9922 permil + R(13C) HCO3- 1.11734e-02 -0.61068 permil + R(14C) HCO3- 3.91066e-14 3.3257 pmc + R(18O) CO3-2 1.99519e-03 -4.9922 permil + R(13C) CO3-2 1.11573e-02 -2.0449 permil + R(14C) CO3-2 3.89944e-14 3.3162 pmc + R(13C) CH4(aq) 1.10770e-02 -9.2303 permil + R(14C) CH4(aq) 3.84349e-14 3.2686 pmc R(18O) Calcite 2.05263e-03 23.654 permil - R(13C) Calcite 1.17748e-02 53.185 permil - R(14C) Calcite 3.95822e-14 3.3662 pmc + R(13C) Calcite 1.11955e-02 1.3688 permil + R(14C) Calcite 3.92617e-14 3.3389 pmc --------------------------------Isotope Alphas--------------------------------- @@ -11215,14 +11143,15 @@ Calcite 5.00e-04 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 -2.2417e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 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 -1.7308e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6011e-09 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-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.9968e-12 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 @@ -11231,143 +11160,143 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.836e-03 5.819e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.849e-05 6.829e-05 - [14C] 2.294e-16 2.288e-16 + [13C] 6.515e-05 6.496e-05 + [14C] 2.277e-16 2.270e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.934 Adjusted to redox equilibrium + pe = -1.928 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.836e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.295e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 38 (139 overall) + Iterations = 58 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.987 -121.986 0.001 (0) -C(4) 5.836e-03 - HCO3- 4.701e-03 4.301e-03 -2.328 -2.366 -0.039 (0) - CO2 9.952e-04 9.969e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.926e-05 9.106e-05 -4.003 -4.041 -0.037 (0) - HCO[18O]O- 9.379e-06 8.580e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.379e-06 8.580e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.379e-06 8.580e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.457e-06 5.466e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.138e-06 4.145e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.800e-06 1.961e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) - HCO[18O]2- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) - HC[18O]O[18O]- 1.871e-08 1.712e-08 -7.728 -7.767 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) +C(-4) 8.216e-20 + CH4 8.216e-20 8.229e-20 -19.085 -19.085 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.926e-05 9.106e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.457e-06 5.466e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.167e-06 1.070e-06 -5.933 -5.971 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.404e-08 6.415e-08 -7.194 -7.193 0.001 (0) - CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) -H(0) 2.024e-39 - H2 1.012e-39 1.014e-39 -38.995 -38.994 0.001 (0) -O(0) 8.101e-15 - O2 4.035e-15 4.041e-15 -14.394 -14.393 0.001 (0) - O[18O] 1.610e-17 1.613e-17 -16.793 -16.792 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.920 -123.920 0.001 (0) -[13C](4) 6.849e-05 - H[13C]O3- 5.524e-05 5.054e-05 -4.258 -4.296 -0.039 (0) - [13C]O2 1.159e-05 1.161e-05 -4.936 -4.935 0.001 (0) - CaH[13C]O3+ 1.167e-06 1.070e-06 -5.933 -5.971 -0.037 (0) - H[13C]O[18O]O- 1.102e-07 1.008e-07 -6.958 -6.996 -0.039 (0) - H[13C][18O]O2- 1.102e-07 1.008e-07 -6.958 -6.996 -0.039 (0) - H[13C]O2[18O]- 1.102e-07 1.008e-07 -6.958 -6.996 -0.039 (0) - Ca[13C]O3 6.404e-08 6.415e-08 -7.194 -7.193 0.001 (0) - [13C]O[18O] 4.821e-08 4.829e-08 -7.317 -7.316 0.001 (0) - [13C]O3-2 3.285e-08 2.301e-08 -7.483 -7.638 -0.155 (0) - CaH[13C]O2[18O]+ 2.327e-09 2.135e-09 -8.633 -8.671 -0.037 (0) - CaH[13C]O[18O]O+ 2.327e-09 2.135e-09 -8.633 -8.671 -0.037 (0) - CaH[13C][18O]O2+ 2.327e-09 2.135e-09 -8.633 -8.671 -0.037 (0) - Ca[13C]O2[18O] 3.833e-10 3.839e-10 -9.416 -9.416 0.001 (0) - H[13C][18O]O[18O]- 2.199e-10 2.012e-10 -9.658 -9.696 -0.039 (0) - H[13C]O[18O]2- 2.199e-10 2.012e-10 -9.658 -9.696 -0.039 (0) - H[13C][18O]2O- 2.199e-10 2.012e-10 -9.658 -9.696 -0.039 (0) - [13C]O2[18O]-2 1.966e-10 1.378e-10 -9.706 -9.861 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.398 -135.398 0.001 (0) -[14C](4) 2.294e-16 - H[14C]O3- 1.853e-16 1.696e-16 -15.732 -15.771 -0.039 (0) - [14C]O2 3.856e-17 3.863e-17 -16.414 -16.413 0.001 (0) - CaH[14C]O3+ 3.914e-18 3.590e-18 -17.407 -17.445 -0.037 (0) - H[14C][18O]O2- 3.698e-19 3.383e-19 -18.432 -18.471 -0.039 (0) - H[14C]O2[18O]- 3.698e-19 3.383e-19 -18.432 -18.471 -0.039 (0) - H[14C]O[18O]O- 3.698e-19 3.383e-19 -18.432 -18.471 -0.039 (0) - Ca[14C]O3 2.145e-19 2.149e-19 -18.668 -18.668 0.001 (0) - [14C]O[18O] 1.604e-19 1.606e-19 -18.795 -18.794 0.001 (0) - [14C]O3-2 1.101e-19 7.710e-20 -18.958 -19.113 -0.155 (0) - CaH[14C]O[18O]O+ 7.808e-21 7.163e-21 -20.107 -20.145 -0.037 (0) - CaH[14C]O2[18O]+ 7.808e-21 7.163e-21 -20.107 -20.145 -0.037 (0) - CaH[14C][18O]O2+ 7.808e-21 7.163e-21 -20.107 -20.145 -0.037 (0) - Ca[14C]O2[18O] 1.284e-21 1.286e-21 -20.891 -20.891 0.001 (0) - H[14C][18O]2O- 7.378e-22 6.750e-22 -21.132 -21.171 -0.039 (0) - H[14C]O[18O]2- 7.378e-22 6.750e-22 -21.132 -21.171 -0.039 (0) - H[14C][18O]O[18O]- 7.378e-22 6.750e-22 -21.132 -21.171 -0.039 (0) - [14C]O2[18O]-2 6.588e-22 4.615e-22 -21.181 -21.336 -0.155 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.075e-13 + H2 5.375e-14 5.384e-14 -13.270 -13.269 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.845 -65.844 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.244 -68.243 0.001 (0) +[13C](-4) 9.101e-22 + [13C]H4 9.101e-22 9.116e-22 -21.041 -21.040 0.001 (0) +[13C](4) 6.515e-05 + H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.587e-08 4.594e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 3.158e-33 + [14C]H4 3.158e-33 3.163e-33 -32.501 -32.500 0.001 (0) +[14C](4) 2.277e-16 + H[14C]O3- 1.839e-16 1.683e-16 -15.735 -15.774 -0.039 (0) + [14C]O2 3.827e-17 3.834e-17 -16.417 -16.416 0.001 (0) + CaH[14C]O3+ 3.884e-18 3.563e-18 -17.411 -17.448 -0.037 (0) + H[14C]O2[18O]- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) + H[14C]O[18O]O- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) + H[14C][18O]O2- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) + Ca[14C]O3 2.129e-19 2.133e-19 -18.672 -18.671 0.001 (0) + [14C]O[18O] 1.592e-19 1.594e-19 -18.798 -18.797 0.001 (0) + [14C]O3-2 1.092e-19 7.652e-20 -18.962 -19.116 -0.155 (0) + CaH[14C]O2[18O]+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0) + CaH[14C]O[18O]O+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0) + CaH[14C][18O]O2+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0) + Ca[14C]O2[18O] 1.275e-21 1.277e-21 -20.895 -20.894 0.001 (0) + H[14C]O[18O]2- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0) + H[14C][18O]2O- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0) + H[14C][18O]O[18O]- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0) + [14C]O2[18O]-2 6.538e-22 4.580e-22 -21.185 -21.339 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.379e-06 8.580e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.379e-06 8.580e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.379e-06 8.580e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.138e-06 4.145e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) -[18O](0) 1.613e-17 - O[18O] 1.610e-17 1.613e-17 -16.793 -16.792 0.001 (0) - [18O]2 1.606e-20 1.609e-20 -19.794 -19.794 0.001 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.244 -68.243 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.245 -71.244 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.83 -10.34 -1.50 [13C][18O]2 - [13C]H4(g) -121.06 -123.92 -2.86 [13C]H4 - [13C]O2(g) -3.47 -4.94 -1.47 [13C]O2 - [13C]O[18O](g) -5.85 -7.64 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.31 -21.81 -1.50 [14C][18O]2 - [14C]H4(g) -132.54 -135.40 -2.86 [14C]H4 - [14C]O2(g) -14.94 -16.41 -1.47 [14C]O2 - [14C]O[18O](g) -17.33 -19.11 -1.79 [14C]O[18O] - [18O]2(g) -17.50 -19.79 -2.29 [18O]2 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.18 -21.04 -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) -20.31 -21.82 -1.50 [14C][18O]2 + [14C]H4(g) -29.64 -32.50 -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) -68.95 -71.24 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.00 -1.84 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.15 3.56 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.94 6.26 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.84 0.86 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.47 -13.32 8.15 Ca[14C][18O]3 + 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 @@ -11375,14 +11304,14 @@ O(0) 8.101e-15 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) -119.13 -121.99 -2.86 CH4 + CH4(g) -16.22 -19.08 -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) -35.84 -38.99 -3.15 H2 + H2(g) -10.12 -13.27 -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) -11.50 -14.39 -2.89 O2 - O[18O](g) -14.20 -17.09 -2.89 O[18O] + O2(g) -62.95 -65.84 -2.89 O2 + O[18O](g) -65.65 -68.54 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11406,12 +11335,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 47. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -11450,43 +11373,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.82e-01 - CaCO2[18O](s) 3.02e-06 3.02e-06 6.05e-03 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.76e-06 5.76e-06 1.15e-02 - Ca[13C]O2[18O](s) 3.55e-08 3.55e-08 7.10e-05 - Ca[13C]O[18O]2(s) 7.28e-11 7.28e-11 1.46e-07 - Ca[13C][18O]3(s) 4.98e-14 4.98e-14 9.97e-11 - Ca[14C]O3(s) 1.79e-17 1.79e-17 3.58e-14 - Ca[14C]O2[18O](s) 1.00e-27 0.00e+00 2.00e-24 - Ca[14C]O[18O]2(s) 2.26e-22 2.26e-22 4.53e-19 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.78e-17 1.78e-17 3.55e-14 + Ca[14C]O2[18O](s) 1.09e-19 1.09e-19 2.19e-16 + Ca[14C]O[18O]2(s) 2.25e-22 2.25e-22 4.49e-19 + Ca[14C][18O]3(s) 1.54e-25 1.53e-25 3.07e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9909 permil - R(13C) 1.16894e-02 45.547 permil - R(14C) 3.62291e-14 3.081 pmc - R(18O) H2O(l) 1.99519e-03 -4.9924 permil - R(18O) OH- 1.92122e-03 -41.88 permil - R(18O) H3O+ 2.04132e-03 18.015 permil - R(13C) CO2(aq) 1.16058e-02 38.064 permil - R(14C) CO2(aq) 3.57121e-14 3.037 pmc - R(18O) CO2(aq) 2.07915e-03 36.882 permil - R(18O) HCO3- 1.99519e-03 -4.9924 permil - R(13C) HCO3- 1.17067e-02 47.095 permil - R(14C) HCO3- 3.63362e-14 3.0901 pmc - R(18O) CO3-2 1.99519e-03 -4.9924 permil - R(13C) CO3-2 1.16899e-02 45.593 permil - R(14C) CO3-2 3.62319e-14 3.0812 pmc - R(13C) CH4(aq) 1.16058e-02 38.064 permil - R(14C) CH4(aq) 3.57121e-14 3.037 pmc + R(18O) 1.99519e-03 -4.9905 permil + R(13C) 1.11575e-02 -2.0336 permil + R(14C) 3.59200e-14 3.0547 pmc + R(18O) H2O(l) 1.99519e-03 -4.9921 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.016 permil + R(13C) CO2(aq) 1.10776e-02 -9.1756 permil + R(14C) CO2(aq) 3.54073e-14 3.0111 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9921 permil + R(13C) HCO3- 1.11740e-02 -0.55558 permil + R(14C) HCO3- 3.60261e-14 3.0637 pmc + R(18O) CO3-2 1.99519e-03 -4.9921 permil + R(13C) CO3-2 1.11580e-02 -1.9899 permil + R(14C) CO3-2 3.59228e-14 3.0549 pmc + R(13C) CH4(aq) 1.10776e-02 -9.1756 permil + R(14C) CH4(aq) 3.54073e-14 3.0111 pmc R(18O) Calcite 2.05263e-03 23.654 permil - R(13C) Calcite 1.17299e-02 49.169 permil - R(14C) Calcite 3.62570e-14 3.0834 pmc + R(13C) Calcite 1.11961e-02 1.424 permil + R(14C) Calcite 3.61689e-14 3.0759 pmc --------------------------------Isotope Alphas--------------------------------- @@ -11497,174 +11420,174 @@ Calcite 5.00e-04 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-13 0 +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 -1.6048e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6854e-09 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 -1.4544e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-12 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) 1.0153 15.143 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.837e-03 5.820e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.823e-05 6.803e-05 - [14C] 2.115e-16 2.108e-16 + [13C] 6.516e-05 6.497e-05 + [14C] 2.098e-16 2.092e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.755 Adjusted to redox equilibrium + pe = -1.845 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.837e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.316e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 184 (285 overall) + Iterations = 55 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.362e-21 - CH4 3.362e-21 3.368e-21 -20.473 -20.473 0.001 (0) -C(4) 5.837e-03 - HCO3- 4.701e-03 4.301e-03 -2.328 -2.366 -0.039 (0) - CO2 9.953e-04 9.969e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.927e-05 9.106e-05 -4.003 -4.041 -0.037 (0) - HC[18O]O2- 9.379e-06 8.581e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.379e-06 8.581e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.379e-06 8.581e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.139e-06 4.145e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.800e-06 1.961e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.871e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.871e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.871e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) +C(-4) 1.773e-20 + CH4 1.773e-20 1.775e-20 -19.751 -19.751 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.927e-05 9.106e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.162e-06 1.066e-06 -5.935 -5.972 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.380e-08 6.390e-08 -7.195 -7.194 0.001 (0) - CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) -H(0) 4.836e-14 - H2 2.418e-14 2.422e-14 -13.617 -13.616 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.327e-14 + H2 3.663e-14 3.669e-14 -13.436 -13.435 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.151 -65.150 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.550 -67.549 0.001 (0) -[13C](-4) 3.902e-23 - [13C]H4 3.902e-23 3.909e-23 -22.409 -22.408 0.001 (0) -[13C](4) 6.823e-05 - H[13C]O3- 5.503e-05 5.035e-05 -4.259 -4.298 -0.039 (0) - [13C]O2 1.155e-05 1.157e-05 -4.937 -4.937 0.001 (0) - CaH[13C]O3+ 1.162e-06 1.066e-06 -5.935 -5.972 -0.037 (0) - H[13C][18O]O2- 1.098e-07 1.005e-07 -6.959 -6.998 -0.039 (0) - H[13C]O2[18O]- 1.098e-07 1.005e-07 -6.959 -6.998 -0.039 (0) - H[13C]O[18O]O- 1.098e-07 1.005e-07 -6.959 -6.998 -0.039 (0) - Ca[13C]O3 6.380e-08 6.390e-08 -7.195 -7.194 0.001 (0) - [13C]O[18O] 4.803e-08 4.811e-08 -7.318 -7.318 0.001 (0) - [13C]O3-2 3.273e-08 2.293e-08 -7.485 -7.640 -0.155 (0) - CaH[13C]O[18O]O+ 2.319e-09 2.127e-09 -8.635 -8.672 -0.037 (0) - CaH[13C][18O]O2+ 2.319e-09 2.127e-09 -8.635 -8.672 -0.037 (0) - CaH[13C]O2[18O]+ 2.319e-09 2.127e-09 -8.635 -8.672 -0.037 (0) - Ca[13C]O2[18O] 3.819e-10 3.825e-10 -9.418 -9.417 0.001 (0) - H[13C][18O]O[18O]- 2.191e-10 2.004e-10 -9.659 -9.698 -0.039 (0) - H[13C]O[18O]2- 2.191e-10 2.004e-10 -9.659 -9.698 -0.039 (0) - H[13C][18O]2O- 2.191e-10 2.004e-10 -9.659 -9.698 -0.039 (0) - [13C]O2[18O]-2 1.959e-10 1.372e-10 -9.708 -9.863 -0.155 (0) -[14C](-4) 1.201e-34 - [14C]H4 1.201e-34 1.203e-34 -33.921 -33.920 0.001 (0) -[14C](4) 2.115e-16 - H[14C]O3- 1.708e-16 1.563e-16 -15.767 -15.806 -0.039 (0) - [14C]O2 3.554e-17 3.560e-17 -16.449 -16.449 0.001 (0) - CaH[14C]O3+ 3.607e-18 3.309e-18 -17.443 -17.480 -0.037 (0) - H[14C][18O]O2- 3.408e-19 3.118e-19 -18.467 -18.506 -0.039 (0) - H[14C]O2[18O]- 3.408e-19 3.118e-19 -18.467 -18.506 -0.039 (0) - H[14C]O[18O]O- 3.408e-19 3.118e-19 -18.467 -18.506 -0.039 (0) - Ca[14C]O3 1.977e-19 1.981e-19 -18.704 -18.703 0.001 (0) - [14C]O[18O] 1.478e-19 1.480e-19 -18.830 -18.830 0.001 (0) - [14C]O3-2 1.014e-19 7.106e-20 -18.994 -19.148 -0.155 (0) - CaH[14C]O[18O]O+ 7.197e-21 6.602e-21 -20.143 -20.180 -0.037 (0) - CaH[14C]O2[18O]+ 7.197e-21 6.602e-21 -20.143 -20.180 -0.037 (0) - CaH[14C][18O]O2+ 7.197e-21 6.602e-21 -20.143 -20.180 -0.037 (0) - Ca[14C]O2[18O] 1.184e-21 1.186e-21 -20.927 -20.926 0.001 (0) - H[14C]O[18O]2- 6.800e-22 6.221e-22 -21.168 -21.206 -0.039 (0) - H[14C][18O]O[18O]- 6.800e-22 6.221e-22 -21.168 -21.206 -0.039 (0) - H[14C][18O]2O- 6.800e-22 6.221e-22 -21.168 -21.206 -0.039 (0) - [14C]O2[18O]-2 6.072e-22 4.253e-22 -21.217 -21.371 -0.155 (0) + O2 0.000e+00 0.000e+00 -65.512 -65.511 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.911 -67.910 0.001 (0) +[13C](-4) 1.964e-22 + [13C]H4 1.964e-22 1.967e-22 -21.707 -21.706 0.001 (0) +[13C](4) 6.516e-05 + H[13C]O3- 5.256e-05 4.808e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 6.276e-34 + [14C]H4 6.276e-34 6.286e-34 -33.202 -33.202 0.001 (0) +[14C](4) 2.098e-16 + H[14C]O3- 1.694e-16 1.550e-16 -15.771 -15.810 -0.039 (0) + [14C]O2 3.526e-17 3.532e-17 -16.453 -16.452 0.001 (0) + CaH[14C]O3+ 3.578e-18 3.282e-18 -17.446 -17.484 -0.037 (0) + H[14C]O2[18O]- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) + H[14C]O[18O]O- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) + H[14C][18O]O2- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) + Ca[14C]O3 1.962e-19 1.965e-19 -18.707 -18.707 0.001 (0) + [14C]O[18O] 1.466e-19 1.469e-19 -18.834 -18.833 0.001 (0) + [14C]O3-2 1.006e-19 7.049e-20 -18.997 -19.152 -0.155 (0) + CaH[14C]O2[18O]+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0) + CaH[14C]O[18O]O+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0) + CaH[14C][18O]O2+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0) + Ca[14C]O2[18O] 1.174e-21 1.176e-21 -20.930 -20.930 0.001 (0) + H[14C]O[18O]2- 6.745e-22 6.171e-22 -21.171 -21.210 -0.039 (0) + H[14C][18O]2O- 6.745e-22 6.171e-22 -21.171 -21.210 -0.039 (0) + H[14C][18O]O[18O]- 6.745e-22 6.171e-22 -21.171 -21.210 -0.039 (0) + [14C]O2[18O]-2 6.023e-22 4.219e-22 -21.220 -21.375 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.379e-06 8.581e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.379e-06 8.581e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.379e-06 8.581e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.139e-06 4.145e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.550 -67.549 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.551 -70.550 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.911 -67.910 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.912 -70.911 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.83 -10.34 -1.50 [13C][18O]2 - [13C]H4(g) -19.55 -22.41 -2.86 [13C]H4 - [13C]O2(g) -3.47 -4.94 -1.47 [13C]O2 - [13C]O[18O](g) -5.85 -7.64 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.85 -21.71 -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) -20.35 -21.85 -1.50 [14C][18O]2 - [14C]H4(g) -31.06 -33.92 -2.86 [14C]H4 + [14C]H4(g) -30.34 -33.20 -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) -68.26 -70.55 -2.29 [18O]2 + [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) -10.00 -1.84 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.15 3.56 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.94 6.26 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.84 0.86 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.51 -13.35 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.66 -7.95 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.45 -5.25 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.34 -10.65 7.69 Ca[14C]O[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) -17.61 -20.47 -2.86 CH4 + 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) -10.47 -13.62 -3.15 H2 + H2(g) -10.29 -13.44 -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) -62.26 -65.15 -2.89 O2 - O[18O](g) -64.96 -67.85 -2.89 O[18O] + O2(g) -62.62 -65.51 -2.89 O2 + O[18O](g) -65.32 -68.21 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11732,43 +11655,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.82e-01 - CaCO2[18O](s) 3.02e-06 3.02e-06 6.05e-03 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.74e-06 5.74e-06 1.15e-02 - Ca[13C]O2[18O](s) 3.54e-08 3.54e-08 7.07e-05 - Ca[13C]O[18O]2(s) 7.26e-11 7.26e-11 1.45e-07 - Ca[13C][18O]3(s) 4.97e-14 4.97e-14 9.93e-11 - Ca[14C]O3(s) 1.65e-17 1.65e-17 3.30e-14 - Ca[14C]O2[18O](s) 1.02e-19 1.02e-19 2.03e-16 - Ca[14C]O[18O]2(s) 2.09e-22 2.09e-22 4.17e-19 - Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.64e-17 1.64e-17 3.27e-14 + Ca[14C]O2[18O](s) 1.01e-19 1.01e-19 2.02e-16 + Ca[14C]O[18O]2(s) 2.07e-22 2.07e-22 4.14e-19 + Ca[14C][18O]3(s) 1.42e-25 1.41e-25 2.83e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9907 permil - R(13C) 1.16482e-02 41.86 permil - R(14C) 3.33739e-14 2.8382 pmc - R(18O) H2O(l) 1.99519e-03 -4.9922 permil - R(18O) OH- 1.92122e-03 -41.88 permil - R(18O) H3O+ 2.04132e-03 18.016 permil - R(13C) CO2(aq) 1.15648e-02 34.404 permil - R(14C) CO2(aq) 3.28976e-14 2.7977 pmc + R(18O) 1.99519e-03 -4.9904 permil + R(13C) 1.11580e-02 -1.9829 permil + R(14C) 3.30905e-14 2.8141 pmc + R(18O) H2O(l) 1.99519e-03 -4.9919 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.016 permil + R(13C) CO2(aq) 1.10782e-02 -9.1253 permil + R(14C) CO2(aq) 3.26182e-14 2.7739 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil - R(18O) HCO3- 1.99519e-03 -4.9922 permil - R(13C) HCO3- 1.16655e-02 43.403 permil - R(14C) HCO3- 3.34725e-14 2.8466 pmc - R(18O) CO3-2 1.99519e-03 -4.9922 permil - R(13C) CO3-2 1.16487e-02 41.905 permil - R(14C) CO3-2 3.33765e-14 2.8384 pmc - R(13C) CH4(aq) 1.15648e-02 34.404 permil - R(14C) CH4(aq) 3.28976e-14 2.7977 pmc + R(18O) HCO3- 1.99519e-03 -4.9919 permil + R(13C) HCO3- 1.11746e-02 -0.5048 permil + R(14C) HCO3- 3.31883e-14 2.8224 pmc + R(18O) CO3-2 1.99519e-03 -4.9919 permil + R(13C) CO3-2 1.11585e-02 -1.9392 permil + R(14C) CO3-2 3.30931e-14 2.8143 pmc + R(13C) CH4(aq) 1.10782e-02 -9.1253 permil + R(14C) CH4(aq) 3.26182e-14 2.7739 pmc R(18O) Calcite 2.05263e-03 23.654 permil - R(13C) Calcite 1.16886e-02 45.469 permil - R(14C) Calcite 3.36052e-14 2.8579 pmc + R(13C) Calcite 1.11967e-02 1.4749 permil + R(14C) Calcite 3.33199e-14 2.8336 pmc --------------------------------Isotope Alphas--------------------------------- @@ -11779,14 +11702,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 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 -1.7917e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6611e-09 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-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.2879e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.5527e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.7732e-12 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 @@ -11795,158 +11718,158 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.837e-03 5.820e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.799e-05 6.779e-05 - [14C] 1.948e-16 1.942e-16 + [13C] 6.516e-05 6.497e-05 + [14C] 1.932e-16 1.927e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.560 Adjusted to redox equilibrium + pe = -1.895 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.837e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 61 (162 overall) + Iterations = 65 (166 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.243e-23 - CH4 9.243e-23 9.259e-23 -22.034 -22.033 0.001 (0) -C(4) 5.837e-03 - HCO3- 4.701e-03 4.301e-03 -2.328 -2.366 -0.039 (0) - CO2 9.953e-04 9.969e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.927e-05 9.107e-05 -4.003 -4.041 -0.037 (0) - HCO2[18O]- 9.380e-06 8.581e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.380e-06 8.581e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.380e-06 8.581e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.800e-06 1.961e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.871e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.871e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.871e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) +C(-4) 4.432e-20 + CH4 4.432e-20 4.439e-20 -19.353 -19.353 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.927e-05 9.107e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.158e-06 1.062e-06 -5.936 -5.974 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.358e-08 6.368e-08 -7.197 -7.196 0.001 (0) - CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) -H(0) 1.969e-14 - H2 9.846e-15 9.862e-15 -14.007 -14.006 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 9.213e-14 + H2 4.607e-14 4.614e-14 -13.337 -13.336 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.370 -64.370 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.769 -66.769 0.001 (0) -[13C](-4) 1.069e-24 - [13C]H4 1.069e-24 1.071e-24 -23.971 -23.970 0.001 (0) -[13C](4) 6.799e-05 - H[13C]O3- 5.484e-05 5.017e-05 -4.261 -4.300 -0.039 (0) - [13C]O2 1.151e-05 1.153e-05 -4.939 -4.938 0.001 (0) - CaH[13C]O3+ 1.158e-06 1.062e-06 -5.936 -5.974 -0.037 (0) - H[13C]O2[18O]- 1.094e-07 1.001e-07 -6.961 -7.000 -0.039 (0) - H[13C]O[18O]O- 1.094e-07 1.001e-07 -6.961 -7.000 -0.039 (0) - H[13C][18O]O2- 1.094e-07 1.001e-07 -6.961 -7.000 -0.039 (0) - Ca[13C]O3 6.358e-08 6.368e-08 -7.197 -7.196 0.001 (0) - [13C]O[18O] 4.786e-08 4.794e-08 -7.320 -7.319 0.001 (0) - [13C]O3-2 3.261e-08 2.285e-08 -7.487 -7.641 -0.155 (0) - CaH[13C][18O]O2+ 2.311e-09 2.120e-09 -8.636 -8.674 -0.037 (0) - CaH[13C]O2[18O]+ 2.311e-09 2.120e-09 -8.636 -8.674 -0.037 (0) - CaH[13C]O[18O]O+ 2.311e-09 2.120e-09 -8.636 -8.674 -0.037 (0) - Ca[13C]O2[18O] 3.805e-10 3.812e-10 -9.420 -9.419 0.001 (0) - H[13C][18O]O[18O]- 2.183e-10 1.997e-10 -9.661 -9.700 -0.039 (0) - H[13C]O[18O]2- 2.183e-10 1.997e-10 -9.661 -9.700 -0.039 (0) - H[13C][18O]2O- 2.183e-10 1.997e-10 -9.661 -9.700 -0.039 (0) - [13C]O2[18O]-2 1.952e-10 1.368e-10 -9.709 -9.864 -0.155 (0) -[14C](-4) 3.041e-36 - [14C]H4 3.041e-36 3.046e-36 -35.517 -35.516 0.001 (0) -[14C](4) 1.948e-16 - H[14C]O3- 1.574e-16 1.440e-16 -15.803 -15.842 -0.039 (0) - [14C]O2 3.274e-17 3.280e-17 -16.485 -16.484 0.001 (0) - CaH[14C]O3+ 3.323e-18 3.048e-18 -17.478 -17.516 -0.037 (0) - H[14C][18O]O2- 3.140e-19 2.872e-19 -18.503 -18.542 -0.039 (0) - H[14C]O2[18O]- 3.140e-19 2.872e-19 -18.503 -18.542 -0.039 (0) - H[14C]O[18O]O- 3.140e-19 2.872e-19 -18.503 -18.542 -0.039 (0) - Ca[14C]O3 1.822e-19 1.825e-19 -18.740 -18.739 0.001 (0) - [14C]O[18O] 1.362e-19 1.364e-19 -18.866 -18.865 0.001 (0) - [14C]O3-2 9.345e-20 6.546e-20 -19.029 -19.184 -0.155 (0) - CaH[14C]O[18O]O+ 6.630e-21 6.082e-21 -20.178 -20.216 -0.037 (0) - CaH[14C]O2[18O]+ 6.630e-21 6.082e-21 -20.178 -20.216 -0.037 (0) - CaH[14C][18O]O2+ 6.630e-21 6.082e-21 -20.178 -20.216 -0.037 (0) - Ca[14C]O2[18O] 1.090e-21 1.092e-21 -20.962 -20.962 0.001 (0) - H[14C][18O]O[18O]- 6.264e-22 5.731e-22 -21.203 -21.242 -0.039 (0) - H[14C][18O]2O- 6.264e-22 5.731e-22 -21.203 -21.242 -0.039 (0) - H[14C]O[18O]2- 6.264e-22 5.731e-22 -21.203 -21.242 -0.039 (0) - [14C]O2[18O]-2 5.593e-22 3.918e-22 -21.252 -21.407 -0.155 (0) + O2 0.000e+00 0.000e+00 -65.711 -65.710 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.110 -68.109 0.001 (0) +[13C](-4) 4.910e-22 + [13C]H4 4.910e-22 4.918e-22 -21.309 -21.308 0.001 (0) +[13C](4) 6.516e-05 + H[13C]O3- 5.256e-05 4.808e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 1.446e-33 + [14C]H4 1.446e-33 1.448e-33 -32.840 -32.839 0.001 (0) +[14C](4) 1.932e-16 + H[14C]O3- 1.561e-16 1.428e-16 -15.807 -15.845 -0.039 (0) + [14C]O2 3.248e-17 3.253e-17 -16.488 -16.488 0.001 (0) + CaH[14C]O3+ 3.296e-18 3.024e-18 -17.482 -17.519 -0.037 (0) + H[14C]O2[18O]- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) + H[14C]O[18O]O- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) + H[14C][18O]O2- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) + Ca[14C]O3 1.807e-19 1.810e-19 -18.743 -18.742 0.001 (0) + [14C]O[18O] 1.351e-19 1.353e-19 -18.869 -18.869 0.001 (0) + [14C]O3-2 9.270e-20 6.494e-20 -19.033 -19.187 -0.155 (0) + CaH[14C]O2[18O]+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0) + CaH[14C]O[18O]O+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0) + CaH[14C][18O]O2+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0) + Ca[14C]O2[18O] 1.082e-21 1.083e-21 -20.966 -20.965 0.001 (0) + H[14C]O[18O]2- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0) + H[14C][18O]2O- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0) + H[14C][18O]O[18O]- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0) + [14C]O2[18O]-2 5.549e-22 3.887e-22 -21.256 -21.410 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.380e-06 8.581e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.380e-06 8.581e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.380e-06 8.581e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.769 -66.769 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.770 -69.770 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.110 -68.109 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.111 -71.110 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.84 -10.34 -1.50 [13C][18O]2 - [13C]H4(g) -21.11 -23.97 -2.86 [13C]H4 - [13C]O2(g) -3.47 -4.94 -1.47 [13C]O2 - [13C]O[18O](g) -5.85 -7.64 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.38 -21.88 -1.50 [14C][18O]2 - [14C]H4(g) -32.66 -35.52 -2.86 [14C]H4 - [14C]O2(g) -15.02 -16.48 -1.47 [14C]O2 - [14C]O[18O](g) -17.40 -19.18 -1.79 [14C]O[18O] - [18O]2(g) -67.48 -69.77 -2.29 [18O]2 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.45 -21.31 -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) -20.38 -21.89 -1.50 [14C][18O]2 + [14C]H4(g) -29.98 -32.84 -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) -68.82 -71.11 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.00 -1.84 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.15 3.56 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.94 6.26 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.84 0.86 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.54 -13.39 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.69 -7.99 7.70 Ca[14C]O2[18O] + 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) -19.17 -22.03 -2.86 CH4 + CH4(g) -16.49 -19.35 -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) -10.86 -14.01 -3.15 H2 + H2(g) -10.19 -13.34 -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) -61.48 -64.37 -2.89 O2 - O[18O](g) -64.18 -67.07 -2.89 O[18O] + O2(g) -62.82 -65.71 -2.89 O2 + O[18O](g) -65.52 -68.41 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11970,12 +11893,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 49. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -12014,42 +11931,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.82e-01 - CaCO2[18O](s) 3.02e-06 3.02e-06 6.05e-03 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.72e-06 5.72e-06 1.14e-02 - Ca[13C]O2[18O](s) 3.52e-08 3.52e-08 7.05e-05 - Ca[13C]O[18O]2(s) 7.23e-11 7.23e-11 1.45e-07 - Ca[13C][18O]3(s) 4.95e-14 4.95e-14 9.90e-11 - Ca[14C]O3(s) 1.52e-17 1.52e-17 3.04e-14 - Ca[14C]O2[18O](s) 9.36e-20 9.36e-20 1.87e-16 - Ca[14C]O[18O]2(s) 1.92e-22 1.92e-22 3.84e-19 - Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.51e-17 1.51e-17 3.02e-14 + Ca[14C]O2[18O](s) 9.29e-20 9.29e-20 1.86e-16 + Ca[14C]O[18O]2(s) 1.91e-22 1.91e-22 3.81e-19 + Ca[14C][18O]3(s) 1.30e-25 1.29e-25 2.61e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9906 permil - R(13C) 1.16102e-02 38.462 permil - R(14C) 3.07438e-14 2.6145 pmc - R(18O) H2O(l) 1.99519e-03 -4.9921 permil + R(18O) 1.99519e-03 -4.9903 permil + R(13C) 1.11586e-02 -1.9362 permil + R(14C) 3.04839e-14 2.5924 pmc + R(18O) H2O(l) 1.99519e-03 -4.9918 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil - R(18O) O2(aq) 1.99519e-03 -4.9921 permil - R(13C) CO2(aq) 1.15271e-02 31.031 permil - R(14C) CO2(aq) 3.03051e-14 2.5772 pmc + R(13C) CO2(aq) 1.10787e-02 -9.0789 permil + R(14C) CO2(aq) 3.00488e-14 2.5554 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil - R(18O) HCO3- 1.99519e-03 -4.9921 permil - R(13C) HCO3- 1.16274e-02 40 permil - R(14C) HCO3- 3.08347e-14 2.6222 pmc - R(18O) CO3-2 1.99519e-03 -4.9921 permil - R(13C) CO3-2 1.16107e-02 38.508 permil - R(14C) CO3-2 3.07462e-14 2.6147 pmc - R(18O) Calcite 2.05263e-03 23.654 permil - R(13C) Calcite 1.16504e-02 42.06 permil - R(14C) Calcite 3.09569e-14 2.6326 pmc + R(18O) HCO3- 1.99519e-03 -4.9918 permil + R(13C) HCO3- 1.11751e-02 -0.45802 permil + R(14C) HCO3- 3.05740e-14 2.6001 pmc + R(18O) CO3-2 1.99519e-03 -4.9918 permil + R(13C) CO3-2 1.11590e-02 -1.8924 permil + R(14C) CO3-2 3.04863e-14 2.5926 pmc + R(13C) CH4(aq) 1.10787e-02 -9.0789 permil + R(14C) CH4(aq) 3.00488e-14 2.5554 pmc + R(18O) Calcite 2.05263e-03 23.655 permil + R(13C) Calcite 1.11972e-02 1.5217 permil + R(14C) Calcite 3.06952e-14 2.6104 pmc --------------------------------Isotope Alphas--------------------------------- @@ -12059,14 +11977,15 @@ Calcite 5.00e-04 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 -2.2627e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 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 -1.6516e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8272e-09 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-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.6209e-11 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 @@ -12075,142 +11994,142 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.837e-03 5.820e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.777e-05 6.757e-05 - [14C] 1.795e-16 1.789e-16 + [13C] 6.516e-05 6.497e-05 + [14C] 1.780e-16 1.775e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.054 Adjusted to redox equilibrium + pe = -1.930 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.837e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 70 (171 overall) + Iterations = 62 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.946 -122.945 0.001 (0) -C(4) 5.837e-03 - HCO3- 4.701e-03 4.301e-03 -2.328 -2.366 -0.039 (0) - CO2 9.953e-04 9.970e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.928e-05 9.107e-05 -4.003 -4.041 -0.037 (0) - HCO[18O]O- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.800e-06 1.961e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) +C(-4) 8.431e-20 + CH4 8.431e-20 8.445e-20 -19.074 -19.073 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.928e-05 9.107e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.154e-06 1.059e-06 -5.938 -5.975 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.337e-08 6.348e-08 -7.198 -7.197 0.001 (0) - CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) -H(0) 1.165e-39 - H2 5.825e-40 5.834e-40 -39.235 -39.234 0.001 (0) -O(0) 2.445e-14 - O2 1.218e-14 1.220e-14 -13.914 -13.914 0.001 (0) - O[18O] 4.859e-17 4.867e-17 -16.313 -16.313 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.884 -124.884 0.001 (0) -[13C](4) 6.777e-05 - H[13C]O3- 5.466e-05 5.001e-05 -4.262 -4.301 -0.039 (0) - [13C]O2 1.147e-05 1.149e-05 -4.940 -4.940 0.001 (0) - CaH[13C]O3+ 1.154e-06 1.059e-06 -5.938 -5.975 -0.037 (0) - H[13C]O[18O]O- 1.091e-07 9.978e-08 -6.962 -7.001 -0.039 (0) - H[13C][18O]O2- 1.091e-07 9.978e-08 -6.962 -7.001 -0.039 (0) - H[13C]O2[18O]- 1.091e-07 9.978e-08 -6.962 -7.001 -0.039 (0) - Ca[13C]O3 6.337e-08 6.348e-08 -7.198 -7.197 0.001 (0) - [13C]O[18O] 4.771e-08 4.779e-08 -7.321 -7.321 0.001 (0) - [13C]O3-2 3.251e-08 2.277e-08 -7.488 -7.643 -0.155 (0) - CaH[13C]O2[18O]+ 2.303e-09 2.113e-09 -8.638 -8.675 -0.037 (0) - CaH[13C]O[18O]O+ 2.303e-09 2.113e-09 -8.638 -8.675 -0.037 (0) - CaH[13C][18O]O2+ 2.303e-09 2.113e-09 -8.638 -8.675 -0.037 (0) - Ca[13C]O2[18O] 3.793e-10 3.799e-10 -9.421 -9.420 0.001 (0) - H[13C][18O]O[18O]- 2.176e-10 1.991e-10 -9.662 -9.701 -0.039 (0) - H[13C]O[18O]2- 2.176e-10 1.991e-10 -9.662 -9.701 -0.039 (0) - H[13C][18O]2O- 2.176e-10 1.991e-10 -9.662 -9.701 -0.039 (0) - [13C]O2[18O]-2 1.946e-10 1.363e-10 -9.711 -9.865 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.465 -136.464 0.001 (0) -[14C](4) 1.795e-16 - H[14C]O3- 1.450e-16 1.326e-16 -15.839 -15.877 -0.039 (0) - [14C]O2 3.016e-17 3.021e-17 -16.521 -16.520 0.001 (0) - CaH[14C]O3+ 3.061e-18 2.808e-18 -17.514 -17.552 -0.037 (0) - H[14C][18O]O2- 2.892e-19 2.646e-19 -18.539 -18.577 -0.039 (0) - H[14C]O2[18O]- 2.892e-19 2.646e-19 -18.539 -18.577 -0.039 (0) - H[14C]O[18O]O- 2.892e-19 2.646e-19 -18.539 -18.577 -0.039 (0) - Ca[14C]O3 1.678e-19 1.681e-19 -18.775 -18.774 0.001 (0) - [14C]O[18O] 1.254e-19 1.256e-19 -18.902 -18.901 0.001 (0) - [14C]O3-2 8.609e-20 6.031e-20 -19.065 -19.220 -0.155 (0) - CaH[14C]O[18O]O+ 6.108e-21 5.603e-21 -20.214 -20.252 -0.037 (0) - CaH[14C]O2[18O]+ 6.108e-21 5.603e-21 -20.214 -20.252 -0.037 (0) - CaH[14C][18O]O2+ 6.108e-21 5.603e-21 -20.214 -20.252 -0.037 (0) - Ca[14C]O2[18O] 1.004e-21 1.006e-21 -20.998 -20.997 0.001 (0) - H[14C][18O]2O- 5.771e-22 5.279e-22 -21.239 -21.277 -0.039 (0) - H[14C]O[18O]2- 5.771e-22 5.279e-22 -21.239 -21.277 -0.039 (0) - H[14C][18O]O[18O]- 5.771e-22 5.279e-22 -21.239 -21.277 -0.039 (0) - [14C]O2[18O]-2 5.153e-22 3.610e-22 -21.288 -21.443 -0.155 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.082e-13 + H2 5.410e-14 5.419e-14 -13.267 -13.266 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.850 -65.850 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.249 -68.249 0.001 (0) +[13C](-4) 9.341e-22 + [13C]H4 9.341e-22 9.356e-22 -21.030 -21.029 0.001 (0) +[13C](4) 6.516e-05 + H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.533e-33 + [14C]H4 2.533e-33 2.538e-33 -32.596 -32.596 0.001 (0) +[14C](4) 1.780e-16 + H[14C]O3- 1.438e-16 1.316e-16 -15.842 -15.881 -0.039 (0) + [14C]O2 2.992e-17 2.997e-17 -16.524 -16.523 0.001 (0) + CaH[14C]O3+ 3.037e-18 2.786e-18 -17.518 -17.555 -0.037 (0) + H[14C]O2[18O]- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) + H[14C]O[18O]O- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) + H[14C][18O]O2- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) + Ca[14C]O3 1.665e-19 1.667e-19 -18.779 -18.778 0.001 (0) + [14C]O[18O] 1.244e-19 1.246e-19 -18.905 -18.904 0.001 (0) + [14C]O3-2 8.540e-20 5.982e-20 -19.069 -19.223 -0.155 (0) + CaH[14C]O2[18O]+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0) + CaH[14C]O[18O]O+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0) + CaH[14C][18O]O2+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0) + Ca[14C]O2[18O] 9.964e-22 9.981e-22 -21.002 -21.001 0.001 (0) + H[14C]O[18O]2- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0) + H[14C][18O]2O- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0) + H[14C][18O]O[18O]- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0) + [14C]O2[18O]-2 5.111e-22 3.581e-22 -21.291 -21.446 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) -[18O](0) 4.869e-17 - O[18O] 4.859e-17 4.867e-17 -16.313 -16.313 0.001 (0) - [18O]2 4.848e-20 4.856e-20 -19.314 -19.314 0.001 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.249 -68.249 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.250 -71.250 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.84 -10.34 -1.50 [13C][18O]2 - [13C]H4(g) -122.02 -124.88 -2.86 [13C]H4 - [13C]O2(g) -3.47 -4.94 -1.47 [13C]O2 - [13C]O[18O](g) -5.85 -7.64 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.17 -21.03 -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) -20.42 -21.92 -1.50 [14C][18O]2 - [14C]H4(g) -133.60 -136.46 -2.86 [14C]H4 + [14C]H4(g) -29.74 -32.60 -2.86 [14C]H4 [14C]O2(g) -15.05 -16.52 -1.47 [14C]O2 - [14C]O[18O](g) -17.43 -19.22 -1.79 [14C]O[18O] - [18O]2(g) -17.02 -19.31 -2.29 [18O]2 + [14C]O[18O](g) -17.44 -19.22 -1.79 [14C]O[18O] + [18O]2(g) -68.96 -71.25 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.00 -1.85 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.15 3.55 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.94 6.25 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.84 0.85 7.69 Ca[13C]O[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 @@ -12219,14 +12138,14 @@ O(0) 2.445e-14 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) -120.09 -122.95 -2.86 CH4 + CH4(g) -16.21 -19.07 -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) -36.08 -39.23 -3.15 H2 + H2(g) -10.12 -13.27 -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) -11.02 -13.91 -2.89 O2 - O[18O](g) -13.72 -16.61 -2.89 O[18O] + O2(g) -62.96 -65.85 -2.89 O2 + O[18O](g) -65.66 -68.55 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12288,43 +12207,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.82e-01 - CaCO2[18O](s) 3.02e-06 3.02e-06 6.05e-03 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.71e-06 5.71e-06 1.14e-02 - Ca[13C]O2[18O](s) 3.51e-08 3.51e-08 7.03e-05 - Ca[13C]O[18O]2(s) 7.21e-11 7.21e-11 1.44e-07 - Ca[13C][18O]3(s) 4.93e-14 4.93e-14 9.87e-11 - Ca[14C]O3(s) 1.40e-17 1.40e-17 2.80e-14 - Ca[14C]O2[18O](s) 8.63e-20 8.63e-20 1.73e-16 - Ca[14C]O[18O]2(s) 1.77e-22 1.77e-22 3.54e-19 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.39e-17 1.39e-17 2.78e-14 + Ca[14C]O2[18O](s) 8.56e-20 8.56e-20 1.71e-16 + Ca[14C]O[18O]2(s) 1.76e-22 1.76e-22 3.51e-19 + Ca[14C][18O]3(s) 1.20e-25 1.19e-25 2.40e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9904 permil - R(13C) 1.15752e-02 35.332 permil - R(14C) 2.83211e-14 2.4085 pmc - R(18O) H2O(l) 1.99519e-03 -4.992 permil + R(18O) 1.99519e-03 -4.9901 permil + R(13C) 1.11590e-02 -1.8931 permil + R(14C) 2.80826e-14 2.3882 pmc + R(18O) H2O(l) 1.99519e-03 -4.9916 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil - R(13C) CO2(aq) 1.14924e-02 27.923 permil - R(14C) CO2(aq) 2.79169e-14 2.3741 pmc + R(13C) CO2(aq) 1.10792e-02 -9.0362 permil + R(14C) CO2(aq) 2.76818e-14 2.3541 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil - R(18O) HCO3- 1.99519e-03 -4.992 permil - R(13C) HCO3- 1.15924e-02 36.865 permil - R(14C) HCO3- 2.84048e-14 2.4156 pmc - R(18O) CO3-2 1.99519e-03 -4.992 permil - R(13C) CO3-2 1.15757e-02 35.377 permil - R(14C) CO3-2 2.83233e-14 2.4087 pmc - R(13C) CH4(aq) 1.14924e-02 27.923 permil - R(14C) CH4(aq) 2.79169e-14 2.3741 pmc - R(18O) Calcite 2.05263e-03 23.654 permil - R(13C) Calcite 1.16153e-02 38.919 permil - R(14C) Calcite 2.85174e-14 2.4252 pmc + R(18O) HCO3- 1.99519e-03 -4.9916 permil + R(13C) HCO3- 1.11756e-02 -0.4149 permil + R(14C) HCO3- 2.81656e-14 2.3953 pmc + R(18O) CO3-2 1.99519e-03 -4.9916 permil + R(13C) CO3-2 1.11595e-02 -1.8494 permil + R(14C) CO3-2 2.80848e-14 2.3884 pmc + R(13C) CH4(aq) 1.10792e-02 -9.0362 permil + R(14C) CH4(aq) 2.76818e-14 2.3541 pmc + R(18O) Calcite 2.05263e-03 23.655 permil + R(13C) Calcite 1.11977e-02 1.5649 permil + R(14C) Calcite 2.82773e-14 2.4048 pmc --------------------------------Isotope Alphas--------------------------------- @@ -12335,14 +12254,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 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 -1.8737e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6657e-09 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 1.6431e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.4433e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.4544e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.6542e-11 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 @@ -12351,158 +12270,158 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.837e-03 5.820e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.757e-05 6.737e-05 - [14C] 1.653e-16 1.648e-16 + [13C] 6.517e-05 6.498e-05 + [14C] 1.640e-16 1.635e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.494 Adjusted to redox equilibrium + pe = -1.851 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.837e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 54 + Iterations = 51 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.754e-23 - CH4 2.754e-23 2.758e-23 -22.560 -22.559 0.001 (0) -C(4) 5.837e-03 - HCO3- 4.702e-03 4.301e-03 -2.328 -2.366 -0.039 (0) - CO2 9.954e-04 9.970e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.928e-05 9.107e-05 -4.003 -4.041 -0.037 (0) - HC[18O]O2- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.800e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) +C(-4) 1.973e-20 + CH4 1.973e-20 1.976e-20 -19.705 -19.704 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.928e-05 9.107e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.151e-06 1.056e-06 -5.939 -5.976 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.318e-08 6.329e-08 -7.199 -7.199 0.001 (0) - CaCO2[18O] 3.267e-08 3.272e-08 -7.486 -7.485 0.001 (0) -H(0) 1.455e-14 - H2 7.274e-15 7.286e-15 -14.138 -14.138 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.526e-14 + H2 3.763e-14 3.769e-14 -13.424 -13.424 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.107 -64.107 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.506 -66.506 0.001 (0) -[13C](-4) 3.165e-25 - [13C]H4 3.165e-25 3.170e-25 -24.500 -24.499 0.001 (0) -[13C](4) 6.757e-05 - H[13C]O3- 5.450e-05 4.986e-05 -4.264 -4.302 -0.039 (0) - [13C]O2 1.144e-05 1.146e-05 -4.942 -4.941 0.001 (0) - CaH[13C]O3+ 1.151e-06 1.056e-06 -5.939 -5.976 -0.037 (0) - H[13C][18O]O2- 1.087e-07 9.948e-08 -6.964 -7.002 -0.039 (0) - H[13C]O2[18O]- 1.087e-07 9.948e-08 -6.964 -7.002 -0.039 (0) - H[13C]O[18O]O- 1.087e-07 9.948e-08 -6.964 -7.002 -0.039 (0) - Ca[13C]O3 6.318e-08 6.329e-08 -7.199 -7.199 0.001 (0) - [13C]O[18O] 4.757e-08 4.765e-08 -7.323 -7.322 0.001 (0) - [13C]O3-2 3.241e-08 2.271e-08 -7.489 -7.644 -0.155 (0) - CaH[13C]O[18O]O+ 2.296e-09 2.106e-09 -8.639 -8.676 -0.037 (0) - CaH[13C][18O]O2+ 2.296e-09 2.106e-09 -8.639 -8.676 -0.037 (0) - CaH[13C]O2[18O]+ 2.296e-09 2.106e-09 -8.639 -8.676 -0.037 (0) - Ca[13C]O2[18O] 3.782e-10 3.788e-10 -9.422 -9.422 0.001 (0) - H[13C][18O]O[18O]- 2.170e-10 1.985e-10 -9.664 -9.702 -0.039 (0) - H[13C]O[18O]2- 2.170e-10 1.985e-10 -9.664 -9.702 -0.039 (0) - H[13C][18O]2O- 2.170e-10 1.985e-10 -9.664 -9.702 -0.039 (0) - [13C]O2[18O]-2 1.940e-10 1.359e-10 -9.712 -9.867 -0.155 (0) -[14C](-4) 7.688e-37 - [14C]H4 7.688e-37 7.701e-37 -36.114 -36.113 0.001 (0) -[14C](4) 1.653e-16 - H[14C]O3- 1.335e-16 1.222e-16 -15.874 -15.913 -0.039 (0) - [14C]O2 2.779e-17 2.783e-17 -16.556 -16.555 0.001 (0) - CaH[14C]O3+ 2.820e-18 2.587e-18 -17.550 -17.587 -0.037 (0) - H[14C][18O]O2- 2.664e-19 2.438e-19 -18.574 -18.613 -0.039 (0) - H[14C]O2[18O]- 2.664e-19 2.438e-19 -18.574 -18.613 -0.039 (0) - H[14C]O[18O]O- 2.664e-19 2.438e-19 -18.574 -18.613 -0.039 (0) - Ca[14C]O3 1.546e-19 1.548e-19 -18.811 -18.810 0.001 (0) - [14C]O[18O] 1.156e-19 1.157e-19 -18.937 -18.937 0.001 (0) - [14C]O3-2 7.930e-20 5.556e-20 -19.101 -19.255 -0.155 (0) - CaH[14C]O[18O]O+ 5.627e-21 5.161e-21 -20.250 -20.287 -0.037 (0) - CaH[14C]O2[18O]+ 5.627e-21 5.161e-21 -20.250 -20.287 -0.037 (0) - CaH[14C][18O]O2+ 5.627e-21 5.161e-21 -20.250 -20.287 -0.037 (0) - Ca[14C]O2[18O] 9.253e-22 9.269e-22 -21.034 -21.033 0.001 (0) - H[14C]O[18O]2- 5.316e-22 4.864e-22 -21.274 -21.313 -0.039 (0) - H[14C][18O]O[18O]- 5.316e-22 4.864e-22 -21.274 -21.313 -0.039 (0) - H[14C][18O]2O- 5.316e-22 4.864e-22 -21.274 -21.313 -0.039 (0) - [14C]O2[18O]-2 4.747e-22 3.325e-22 -21.324 -21.478 -0.155 (0) + O2 0.000e+00 0.000e+00 -65.535 -65.534 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.934 -67.933 0.001 (0) +[13C](-4) 2.186e-22 + [13C]H4 2.186e-22 2.189e-22 -21.660 -21.660 0.001 (0) +[13C](4) 6.517e-05 + H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.588e-08 4.595e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 5.461e-34 + [14C]H4 5.461e-34 5.470e-34 -33.263 -33.262 0.001 (0) +[14C](4) 1.640e-16 + H[14C]O3- 1.325e-16 1.212e-16 -15.878 -15.917 -0.039 (0) + [14C]O2 2.757e-17 2.761e-17 -16.560 -16.559 0.001 (0) + CaH[14C]O3+ 2.797e-18 2.566e-18 -17.553 -17.591 -0.037 (0) + H[14C]O2[18O]- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) + H[14C]O[18O]O- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) + H[14C][18O]O2- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) + Ca[14C]O3 1.534e-19 1.536e-19 -18.814 -18.814 0.001 (0) + [14C]O[18O] 1.146e-19 1.148e-19 -18.941 -18.940 0.001 (0) + [14C]O3-2 7.867e-20 5.511e-20 -19.104 -19.259 -0.155 (0) + CaH[14C]O2[18O]+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0) + CaH[14C]O[18O]O+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0) + CaH[14C][18O]O2+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0) + Ca[14C]O2[18O] 9.179e-22 9.194e-22 -21.037 -21.036 0.001 (0) + H[14C]O[18O]2- 5.274e-22 4.825e-22 -21.278 -21.317 -0.039 (0) + H[14C][18O]2O- 5.274e-22 4.825e-22 -21.278 -21.317 -0.039 (0) + H[14C][18O]O[18O]- 5.274e-22 4.825e-22 -21.278 -21.317 -0.039 (0) + [14C]O2[18O]-2 4.709e-22 3.299e-22 -21.327 -21.482 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.380e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.506 -66.506 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.507 -69.507 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.934 -67.933 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.935 -70.934 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.84 -10.34 -1.50 [13C][18O]2 - [13C]H4(g) -21.64 -24.50 -2.86 [13C]H4 - [13C]O2(g) -3.47 -4.94 -1.47 [13C]O2 - [13C]O[18O](g) -5.85 -7.64 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.45 -21.96 -1.50 [14C][18O]2 - [14C]H4(g) -33.25 -36.11 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.80 -21.66 -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) -20.46 -21.96 -1.50 [14C][18O]2 + [14C]H4(g) -30.40 -33.26 -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) -67.22 -69.51 -2.29 [18O]2 + [18O]2(g) -68.64 -70.93 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.01 -1.85 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.15 3.55 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.94 6.25 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.84 0.85 7.69 Ca[13C]O[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) -15.76 -8.06 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.55 -5.36 8.19 Ca[14C]O3 + 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) -19.70 -22.56 -2.86 CH4 + CH4(g) -16.84 -19.70 -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) -10.99 -14.14 -3.15 H2 + H2(g) -10.27 -13.42 -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) -61.21 -64.11 -2.89 O2 - O[18O](g) -63.91 -66.81 -2.89 O[18O] + O2(g) -62.64 -65.53 -2.89 O2 + O[18O](g) -65.34 -68.23 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12564,43 +12483,43 @@ Calcite added: 0 Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-04 - Calcite 4.91e-04 4.91e-04 9.82e-01 + Calcite 4.91e-04 4.91e-04 9.83e-01 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.69e-06 5.69e-06 1.14e-02 - Ca[13C]O2[18O](s) 3.50e-08 3.50e-08 7.01e-05 - Ca[13C]O[18O]2(s) 7.19e-11 7.19e-11 1.44e-07 - Ca[13C][18O]3(s) 4.92e-14 4.92e-14 9.84e-11 - Ca[14C]O3(s) 1.29e-17 1.29e-17 2.58e-14 - Ca[14C]O2[18O](s) 7.95e-20 7.95e-20 1.59e-16 - Ca[14C]O[18O]2(s) 1.01e-27 1.00e-29 2.02e-24 - Ca[14C][18O]3(s) 1.33e-27 3.32e-28 2.66e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.28e-17 1.28e-17 2.56e-14 + Ca[14C]O2[18O](s) 7.88e-20 7.88e-20 1.58e-16 + Ca[14C]O[18O]2(s) 1.62e-22 1.62e-22 3.24e-19 + Ca[14C][18O]3(s) 1.11e-25 1.10e-25 2.21e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9903 permil - R(13C) 1.15430e-02 32.448 permil - R(14C) 2.60894e-14 2.2187 pmc - R(18O) H2O(l) 1.99519e-03 -4.9918 permil + R(18O) 1.99519e-03 -4.99 permil + R(13C) 1.11595e-02 -1.8535 permil + R(14C) 2.58705e-14 2.2001 pmc + R(18O) H2O(l) 1.99519e-03 -4.9915 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil - R(13C) CO2(aq) 1.14604e-02 25.059 permil - R(14C) CO2(aq) 2.57170e-14 2.187 pmc + R(13C) CO2(aq) 1.10796e-02 -8.9968 permil + R(14C) CO2(aq) 2.55013e-14 2.1687 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil - R(18O) HCO3- 1.99519e-03 -4.9918 permil - R(13C) HCO3- 1.15601e-02 33.977 permil - R(14C) HCO3- 2.61664e-14 2.2253 pmc - R(18O) CO3-2 1.99519e-03 -4.9918 permil - R(13C) CO3-2 1.15435e-02 32.493 permil - R(14C) CO3-2 2.60914e-14 2.2189 pmc - R(13C) CH4(aq) 1.14604e-02 25.059 permil - R(14C) CH4(aq) 2.57170e-14 2.187 pmc + R(18O) HCO3- 1.99519e-03 -4.9915 permil + R(13C) HCO3- 1.11760e-02 -0.37517 permil + R(14C) HCO3- 2.59469e-14 2.2066 pmc + R(18O) CO3-2 1.99519e-03 -4.9915 permil + R(13C) CO3-2 1.11600e-02 -1.8097 permil + R(14C) CO3-2 2.58725e-14 2.2003 pmc + R(13C) CH4(aq) 1.10796e-02 -8.9968 permil + R(14C) CH4(aq) 2.55013e-14 2.1687 pmc R(18O) Calcite 2.05263e-03 23.655 permil - R(13C) Calcite 1.15830e-02 36.025 permil - R(14C) Calcite 2.62699e-14 2.234 pmc + R(13C) Calcite 1.11981e-02 1.6047 permil + R(14C) Calcite 2.60498e-14 2.2153 pmc --------------------------------Isotope Alphas--------------------------------- @@ -12611,158 +12530,158 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 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 -1.7428e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6761e-09 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-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.3315e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.0325e-11 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 21.269 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.838e-03 5.821e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.738e-05 6.719e-05 - [14C] 1.523e-16 1.519e-16 + [13C] 6.517e-05 6.498e-05 + [14C] 1.511e-16 1.506e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.827 Adjusted to redox equilibrium + pe = -1.884 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.838e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 47 + Iterations = 53 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.261e-20 - CH4 1.261e-20 1.263e-20 -19.899 -19.899 0.001 (0) -C(4) 5.838e-03 - HCO3- 4.702e-03 4.301e-03 -2.328 -2.366 -0.039 (0) - CO2 9.954e-04 9.971e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.928e-05 9.108e-05 -4.003 -4.041 -0.037 (0) - HCO2[18O]- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.800e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.267e-08 3.273e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) +C(-4) 3.605e-20 + CH4 3.605e-20 3.610e-20 -19.443 -19.442 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.928e-05 9.108e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.458e-06 5.467e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.148e-06 1.053e-06 -5.940 -5.978 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.301e-08 6.311e-08 -7.201 -7.200 0.001 (0) - CaCO2[18O] 3.267e-08 3.273e-08 -7.486 -7.485 0.001 (0) -H(0) 6.729e-14 - H2 3.365e-14 3.370e-14 -13.473 -13.472 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 8.749e-14 + H2 4.375e-14 4.382e-14 -13.359 -13.358 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.438 -65.437 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.837 -67.836 0.001 (0) -[13C](-4) 1.445e-22 - [13C]H4 1.445e-22 1.447e-22 -21.840 -21.839 0.001 (0) -[13C](4) 6.738e-05 - H[13C]O3- 5.435e-05 4.972e-05 -4.265 -4.303 -0.039 (0) - [13C]O2 1.141e-05 1.143e-05 -4.943 -4.942 0.001 (0) - CaH[13C]O3+ 1.148e-06 1.053e-06 -5.940 -5.978 -0.037 (0) - H[13C]O2[18O]- 1.084e-07 9.921e-08 -6.965 -7.003 -0.039 (0) - H[13C]O[18O]O- 1.084e-07 9.921e-08 -6.965 -7.003 -0.039 (0) - H[13C][18O]O2- 1.084e-07 9.921e-08 -6.965 -7.003 -0.039 (0) - Ca[13C]O3 6.301e-08 6.311e-08 -7.201 -7.200 0.001 (0) - [13C]O[18O] 4.744e-08 4.752e-08 -7.324 -7.323 0.001 (0) - [13C]O3-2 3.232e-08 2.264e-08 -7.490 -7.645 -0.155 (0) - CaH[13C][18O]O2+ 2.290e-09 2.101e-09 -8.640 -8.678 -0.037 (0) - CaH[13C]O2[18O]+ 2.290e-09 2.101e-09 -8.640 -8.678 -0.037 (0) - CaH[13C]O[18O]O+ 2.290e-09 2.101e-09 -8.640 -8.678 -0.037 (0) - Ca[13C]O2[18O] 3.771e-10 3.778e-10 -9.423 -9.423 0.001 (0) - H[13C][18O]O[18O]- 2.164e-10 1.979e-10 -9.665 -9.703 -0.039 (0) - H[13C]O[18O]2- 2.164e-10 1.979e-10 -9.665 -9.703 -0.039 (0) - H[13C][18O]2O- 2.164e-10 1.979e-10 -9.665 -9.703 -0.039 (0) - [13C]O2[18O]-2 1.935e-10 1.355e-10 -9.713 -9.868 -0.155 (0) -[14C](-4) 3.242e-34 - [14C]H4 3.242e-34 3.248e-34 -33.489 -33.488 0.001 (0) -[14C](4) 1.523e-16 - H[14C]O3- 1.230e-16 1.126e-16 -15.910 -15.949 -0.039 (0) - [14C]O2 2.560e-17 2.564e-17 -16.592 -16.591 0.001 (0) - CaH[14C]O3+ 2.598e-18 2.383e-18 -17.585 -17.623 -0.037 (0) - H[14C][18O]O2- 2.455e-19 2.246e-19 -18.610 -18.649 -0.039 (0) - H[14C]O2[18O]- 2.455e-19 2.246e-19 -18.610 -18.649 -0.039 (0) - H[14C]O[18O]O- 2.455e-19 2.246e-19 -18.610 -18.649 -0.039 (0) - Ca[14C]O3 1.424e-19 1.427e-19 -18.846 -18.846 0.001 (0) - [14C]O[18O] 1.064e-19 1.066e-19 -18.973 -18.972 0.001 (0) - [14C]O3-2 7.306e-20 5.118e-20 -19.136 -19.291 -0.155 (0) - CaH[14C]O[18O]O+ 5.183e-21 4.755e-21 -20.285 -20.323 -0.037 (0) - CaH[14C]O2[18O]+ 5.183e-21 4.755e-21 -20.285 -20.323 -0.037 (0) - CaH[14C][18O]O2+ 5.183e-21 4.755e-21 -20.285 -20.323 -0.037 (0) - Ca[14C]O2[18O] 8.525e-22 8.539e-22 -21.069 -21.069 0.001 (0) - H[14C][18O]O[18O]- 4.897e-22 4.480e-22 -21.310 -21.349 -0.039 (0) - H[14C][18O]2O- 4.897e-22 4.480e-22 -21.310 -21.349 -0.039 (0) - H[14C]O[18O]2- 4.897e-22 4.480e-22 -21.310 -21.349 -0.039 (0) - [14C]O2[18O]-2 4.373e-22 3.063e-22 -21.359 -21.514 -0.155 (0) + O2 0.000e+00 0.000e+00 -65.666 -65.665 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.065 -68.064 0.001 (0) +[13C](-4) 3.994e-22 + [13C]H4 3.994e-22 4.000e-22 -21.399 -21.398 0.001 (0) +[13C](4) 6.517e-05 + H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.588e-08 4.595e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 9.192e-34 + [14C]H4 9.192e-34 9.207e-34 -33.037 -33.036 0.001 (0) +[14C](4) 1.511e-16 + H[14C]O3- 1.220e-16 1.117e-16 -15.913 -15.952 -0.039 (0) + [14C]O2 2.539e-17 2.544e-17 -16.595 -16.595 0.001 (0) + CaH[14C]O3+ 2.577e-18 2.364e-18 -17.589 -17.626 -0.037 (0) + H[14C]O2[18O]- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) + H[14C]O[18O]O- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) + H[14C][18O]O2- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) + Ca[14C]O3 1.413e-19 1.415e-19 -18.850 -18.849 0.001 (0) + [14C]O[18O] 1.056e-19 1.058e-19 -18.976 -18.976 0.001 (0) + [14C]O3-2 7.247e-20 5.077e-20 -19.140 -19.294 -0.155 (0) + CaH[14C]O2[18O]+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0) + CaH[14C]O[18O]O+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0) + CaH[14C][18O]O2+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0) + Ca[14C]O2[18O] 8.456e-22 8.470e-22 -21.073 -21.072 0.001 (0) + H[14C]O[18O]2- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0) + H[14C][18O]2O- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0) + H[14C][18O]O[18O]- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0) + [14C]O2[18O]-2 4.338e-22 3.039e-22 -21.363 -21.517 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.837 -67.836 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.838 -70.837 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.065 -68.064 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.066 -71.065 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.84 -10.34 -1.50 [13C][18O]2 - [13C]H4(g) -18.98 -21.84 -2.86 [13C]H4 - [13C]O2(g) -3.47 -4.94 -1.47 [13C]O2 - [13C]O[18O](g) -5.86 -7.64 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.54 -21.40 -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) -20.49 -21.99 -1.50 [14C][18O]2 - [14C]H4(g) -30.63 -33.49 -2.86 [14C]H4 - [14C]O2(g) -15.12 -16.59 -1.47 [14C]O2 - [14C]O[18O](g) -17.50 -19.29 -1.79 [14C]O[18O] - [18O]2(g) -68.55 -70.84 -2.29 [18O]2 + [14C]H4(g) -30.18 -33.04 -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) -68.77 -71.07 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.01 -1.85 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.15 3.55 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.94 6.25 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.84 0.85 7.69 Ca[13C]O[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 @@ -12771,14 +12690,14 @@ O(0) 0.000e+00 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) -17.04 -19.90 -2.86 CH4 + CH4(g) -16.58 -19.44 -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) -10.32 -13.47 -3.15 H2 + 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) -62.54 -65.44 -2.89 O2 - O[18O](g) -65.24 -68.14 -2.89 O[18O] + O2(g) -62.77 -65.67 -2.89 O2 + O[18O](g) -65.47 -68.37 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12844,39 +12763,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.68e-06 5.68e-06 1.14e-02 - Ca[13C]O2[18O](s) 3.49e-08 3.49e-08 6.99e-05 - Ca[13C]O[18O]2(s) 7.17e-11 7.17e-11 1.43e-07 - Ca[13C][18O]3(s) 4.91e-14 4.91e-14 9.82e-11 - Ca[14C]O3(s) 1.19e-17 1.19e-17 2.38e-14 - Ca[14C]O2[18O](s) 7.32e-20 7.32e-20 1.46e-16 - Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.18e-17 1.18e-17 2.36e-14 + Ca[14C]O2[18O](s) 7.26e-20 7.26e-20 1.45e-16 + Ca[14C]O[18O]2(s) 1.49e-22 1.49e-22 2.98e-19 + Ca[14C][18O]3(s) 1.02e-25 1.01e-25 2.04e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9902 permil - R(13C) 1.15133e-02 29.79 permil - R(14C) 2.40336e-14 2.0439 pmc - R(18O) H2O(l) 1.99519e-03 -4.9917 permil + R(18O) 1.99519e-03 -4.9898 permil + R(13C) 1.11599e-02 -1.8169 permil + R(14C) 2.38327e-14 2.0268 pmc + R(18O) H2O(l) 1.99519e-03 -4.9914 permil R(18O) OH- 1.92122e-03 -41.879 permil - R(18O) H3O+ 2.04133e-03 18.016 permil - R(13C) CO2(aq) 1.14309e-02 22.42 permil - R(14C) CO2(aq) 2.36906e-14 2.0147 pmc - R(18O) CO2(aq) 2.07916e-03 36.882 permil - R(18O) HCO3- 1.99519e-03 -4.9917 permil - R(13C) HCO3- 1.15303e-02 31.315 permil - R(14C) HCO3- 2.41046e-14 2.0499 pmc - R(18O) CO3-2 1.99519e-03 -4.9917 permil - R(13C) CO3-2 1.15138e-02 29.835 permil - R(14C) CO3-2 2.40354e-14 2.044 pmc - R(13C) CH4(aq) 1.14309e-02 22.42 permil - R(14C) CH4(aq) 2.36906e-14 2.0147 pmc + R(18O) H3O+ 2.04133e-03 18.017 permil + R(13C) CO2(aq) 1.10800e-02 -8.9605 permil + R(14C) CO2(aq) 2.34925e-14 1.9979 pmc + R(18O) CO2(aq) 2.07916e-03 36.883 permil + R(18O) HCO3- 1.99519e-03 -4.9914 permil + R(13C) HCO3- 1.11764e-02 -0.33856 permil + R(14C) HCO3- 2.39030e-14 2.0328 pmc + R(18O) CO3-2 1.99519e-03 -4.9914 permil + R(13C) CO3-2 1.11604e-02 -1.7732 permil + R(14C) CO3-2 2.38345e-14 2.0269 pmc + R(13C) CH4(aq) 1.10800e-02 -8.9605 permil + R(14C) CH4(aq) 2.34925e-14 1.9979 pmc R(18O) Calcite 2.05263e-03 23.655 permil - R(13C) Calcite 1.15531e-02 33.358 permil - R(14C) Calcite 2.41998e-14 2.058 pmc + R(13C) Calcite 1.11986e-02 1.6414 permil + R(14C) Calcite 2.39978e-14 2.0408 pmc --------------------------------Isotope Alphas--------------------------------- @@ -12887,174 +12806,174 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 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 -1.6324e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6332e-09 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 -6.1062e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 6.4393e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 6.8834e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-12 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 21.269 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.838e-03 5.821e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.721e-05 6.702e-05 - [14C] 1.403e-16 1.399e-16 + [13C] 6.517e-05 6.498e-05 + [14C] 1.392e-16 1.388e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.927 Adjusted to redox equilibrium + pe = -1.808 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.838e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.451e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 47 + Iterations = 91 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.041e-20 - CH4 8.041e-20 8.055e-20 -19.095 -19.094 0.001 (0) -C(4) 5.838e-03 - HCO3- 4.702e-03 4.302e-03 -2.328 -2.366 -0.039 (0) - CO2 9.954e-04 9.971e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.929e-05 9.108e-05 -4.003 -4.041 -0.037 (0) - HCO[18O]O- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.800e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.267e-08 3.273e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) +C(-4) 9.033e-21 + CH4 9.033e-21 9.048e-21 -20.044 -20.043 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.929e-05 9.108e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.145e-06 1.050e-06 -5.941 -5.979 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.285e-08 6.295e-08 -7.202 -7.201 0.001 (0) - CaCO2[18O] 3.267e-08 3.273e-08 -7.486 -7.485 0.001 (0) -H(0) 1.069e-13 - H2 5.347e-14 5.356e-14 -13.272 -13.271 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 6.190e-14 + H2 3.095e-14 3.100e-14 -13.509 -13.509 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.840 -65.839 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.239 -68.238 0.001 (0) -[13C](-4) 9.192e-22 - [13C]H4 9.192e-22 9.207e-22 -21.037 -21.036 0.001 (0) -[13C](4) 6.721e-05 - H[13C]O3- 5.421e-05 4.960e-05 -4.266 -4.305 -0.039 (0) - [13C]O2 1.138e-05 1.140e-05 -4.944 -4.943 0.001 (0) - CaH[13C]O3+ 1.145e-06 1.050e-06 -5.941 -5.979 -0.037 (0) - H[13C]O[18O]O- 1.082e-07 9.896e-08 -6.966 -7.005 -0.039 (0) - H[13C][18O]O2- 1.082e-07 9.896e-08 -6.966 -7.005 -0.039 (0) - H[13C]O2[18O]- 1.082e-07 9.896e-08 -6.966 -7.005 -0.039 (0) - Ca[13C]O3 6.285e-08 6.295e-08 -7.202 -7.201 0.001 (0) - [13C]O[18O] 4.732e-08 4.739e-08 -7.325 -7.324 0.001 (0) - [13C]O3-2 3.224e-08 2.259e-08 -7.492 -7.646 -0.155 (0) - CaH[13C]O2[18O]+ 2.284e-09 2.095e-09 -8.641 -8.679 -0.037 (0) - CaH[13C]O[18O]O+ 2.284e-09 2.095e-09 -8.641 -8.679 -0.037 (0) - CaH[13C][18O]O2+ 2.284e-09 2.095e-09 -8.641 -8.679 -0.037 (0) - Ca[13C]O2[18O] 3.762e-10 3.768e-10 -9.425 -9.424 0.001 (0) - H[13C][18O]O[18O]- 2.158e-10 1.974e-10 -9.666 -9.705 -0.039 (0) - H[13C]O[18O]2- 2.158e-10 1.974e-10 -9.666 -9.705 -0.039 (0) - H[13C][18O]2O- 2.158e-10 1.974e-10 -9.666 -9.705 -0.039 (0) - [13C]O2[18O]-2 1.930e-10 1.352e-10 -9.714 -9.869 -0.155 (0) -[14C](-4) 1.905e-33 - [14C]H4 1.905e-33 1.908e-33 -32.720 -32.719 0.001 (0) -[14C](4) 1.403e-16 - H[14C]O3- 1.133e-16 1.037e-16 -15.946 -15.984 -0.039 (0) - [14C]O2 2.358e-17 2.362e-17 -16.627 -16.627 0.001 (0) - CaH[14C]O3+ 2.393e-18 2.195e-18 -17.621 -17.658 -0.037 (0) - H[14C][18O]O2- 2.261e-19 2.069e-19 -18.646 -18.684 -0.039 (0) - H[14C]O2[18O]- 2.261e-19 2.069e-19 -18.646 -18.684 -0.039 (0) - H[14C]O[18O]O- 2.261e-19 2.069e-19 -18.646 -18.684 -0.039 (0) - Ca[14C]O3 1.312e-19 1.314e-19 -18.882 -18.881 0.001 (0) - [14C]O[18O] 9.806e-20 9.823e-20 -19.008 -19.008 0.001 (0) - [14C]O3-2 6.730e-20 4.715e-20 -19.172 -19.327 -0.155 (0) - CaH[14C]O[18O]O+ 4.775e-21 4.380e-21 -20.321 -20.358 -0.037 (0) - CaH[14C]O2[18O]+ 4.775e-21 4.380e-21 -20.321 -20.358 -0.037 (0) - CaH[14C][18O]O2+ 4.775e-21 4.380e-21 -20.321 -20.358 -0.037 (0) - Ca[14C]O2[18O] 7.853e-22 7.866e-22 -21.105 -21.104 0.001 (0) - H[14C][18O]2O- 4.512e-22 4.128e-22 -21.346 -21.384 -0.039 (0) - H[14C]O[18O]2- 4.512e-22 4.128e-22 -21.346 -21.384 -0.039 (0) - H[14C][18O]O[18O]- 4.512e-22 4.128e-22 -21.346 -21.384 -0.039 (0) - [14C]O2[18O]-2 4.028e-22 2.822e-22 -21.395 -21.549 -0.155 (0) + O2 0.000e+00 0.000e+00 -65.365 -65.365 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.764 -67.764 0.001 (0) +[13C](-4) 1.001e-22 + [13C]H4 1.001e-22 1.002e-22 -22.000 -21.999 0.001 (0) +[13C](4) 6.517e-05 + H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.122e-34 + [14C]H4 2.122e-34 2.126e-34 -33.673 -33.673 0.001 (0) +[14C](4) 1.392e-16 + H[14C]O3- 1.124e-16 1.029e-16 -15.949 -15.988 -0.039 (0) + [14C]O2 2.339e-17 2.343e-17 -16.631 -16.630 0.001 (0) + CaH[14C]O3+ 2.374e-18 2.178e-18 -17.625 -17.662 -0.037 (0) + H[14C]O2[18O]- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) + H[14C]O[18O]O- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) + H[14C][18O]O2- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) + Ca[14C]O3 1.301e-19 1.304e-19 -18.886 -18.885 0.001 (0) + [14C]O[18O] 9.728e-20 9.744e-20 -19.012 -19.011 0.001 (0) + [14C]O3-2 6.676e-20 4.677e-20 -19.175 -19.330 -0.155 (0) + CaH[14C]O2[18O]+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0) + CaH[14C]O[18O]O+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0) + CaH[14C][18O]O2+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0) + Ca[14C]O2[18O] 7.790e-22 7.803e-22 -21.108 -21.108 0.001 (0) + H[14C]O[18O]2- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0) + H[14C][18O]2O- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0) + H[14C][18O]O[18O]- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0) + [14C]O2[18O]-2 3.996e-22 2.800e-22 -21.398 -21.553 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.381e-06 8.582e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.239 -68.238 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.240 -71.239 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.764 -67.764 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.765 -70.765 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.84 -10.34 -1.50 [13C][18O]2 - [13C]H4(g) -18.18 -21.04 -2.86 [13C]H4 - [13C]O2(g) -3.47 -4.94 -1.47 [13C]O2 - [13C]O[18O](g) -5.86 -7.64 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.52 -22.03 -1.50 [14C][18O]2 - [14C]H4(g) -29.86 -32.72 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.14 -22.00 -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) -30.81 -33.67 -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) -68.95 -71.24 -2.29 [18O]2 + [18O]2(g) -68.47 -70.76 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.01 -1.85 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.16 3.55 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.94 6.25 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.84 0.85 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.69 -13.53 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.83 -8.13 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.62 -5.43 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.52 -10.83 7.69 Ca[14C]O[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) -16.23 -19.09 -2.86 CH4 + CH4(g) -17.18 -20.04 -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) -10.12 -13.27 -3.15 H2 + H2(g) -10.36 -13.51 -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) -62.95 -65.84 -2.89 O2 - O[18O](g) -65.65 -68.54 -2.89 O[18O] + O2(g) -62.47 -65.36 -2.89 O2 + O[18O](g) -65.17 -68.06 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13078,6 +12997,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 53. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -13120,39 +13045,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.66e-06 5.66e-06 1.13e-02 - Ca[13C]O2[18O](s) 3.49e-08 3.49e-08 6.97e-05 - Ca[13C]O[18O]2(s) 7.16e-11 7.16e-11 1.43e-07 - Ca[13C][18O]3(s) 4.90e-14 4.90e-14 9.79e-11 - Ca[14C]O3(s) 1.10e-17 1.10e-17 2.19e-14 - Ca[14C]O2[18O](s) 6.74e-20 6.74e-20 1.35e-16 - Ca[14C]O[18O]2(s) 1.38e-22 1.38e-22 2.77e-19 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.09e-17 1.09e-17 2.17e-14 + Ca[14C]O2[18O](s) 6.69e-20 6.69e-20 1.34e-16 + Ca[14C]O[18O]2(s) 1.37e-22 1.37e-22 2.75e-19 + Ca[14C][18O]3(s) 9.40e-26 9.30e-26 1.88e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.99 permil - R(13C) 1.14859e-02 27.341 permil - R(14C) 2.21398e-14 1.8828 pmc - R(18O) H2O(l) 1.99519e-03 -4.9915 permil - R(18O) OH- 1.92122e-03 -41.879 permil - R(18O) H3O+ 2.04133e-03 18.016 permil - R(13C) CO2(aq) 1.14037e-02 19.989 permil - R(14C) CO2(aq) 2.18238e-14 1.8559 pmc - R(18O) CO2(aq) 2.07916e-03 36.882 permil - R(18O) HCO3- 1.99519e-03 -4.9915 permil - R(13C) HCO3- 1.15029e-02 28.863 permil - R(14C) HCO3- 2.22052e-14 1.8884 pmc - R(18O) CO3-2 1.99519e-03 -4.9915 permil - R(13C) CO3-2 1.14864e-02 27.386 permil - R(14C) CO3-2 2.21415e-14 1.883 pmc - R(13C) CH4(aq) 1.14037e-02 19.989 permil - R(14C) CH4(aq) 2.18238e-14 1.8559 pmc + R(18O) 1.99519e-03 -4.9897 permil + R(13C) 1.11603e-02 -1.7832 permil + R(14C) 2.19553e-14 1.8671 pmc + R(18O) H2O(l) 1.99519e-03 -4.9912 permil + R(18O) OH- 1.92123e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.017 permil + R(13C) CO2(aq) 1.10804e-02 -8.927 permil + R(14C) CO2(aq) 2.16420e-14 1.8405 pmc + R(18O) CO2(aq) 2.07916e-03 36.883 permil + R(18O) HCO3- 1.99519e-03 -4.9912 permil + R(13C) HCO3- 1.11768e-02 -0.30483 permil + R(14C) HCO3- 2.20202e-14 1.8726 pmc + R(18O) CO3-2 1.99519e-03 -4.9912 permil + R(13C) CO3-2 1.11608e-02 -1.7395 permil + R(14C) CO3-2 2.19570e-14 1.8673 pmc + R(13C) CH4(aq) 1.10804e-02 -8.927 permil + R(14C) CH4(aq) 2.16420e-14 1.8405 pmc R(18O) Calcite 2.05263e-03 23.655 permil - R(13C) Calcite 1.15257e-02 30.901 permil - R(14C) Calcite 2.22932e-14 1.8959 pmc + R(13C) Calcite 1.11989e-02 1.6752 permil + R(14C) Calcite 2.21075e-14 1.8801 pmc --------------------------------Isotope Alphas--------------------------------- @@ -13163,14 +13088,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 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 -1.697e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5992e-09 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 -8.3267e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.8541e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.996e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-11 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 @@ -13179,143 +13104,143 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.838e-03 5.821e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.705e-05 6.686e-05 - [14C] 1.293e-16 1.289e-16 + [13C] 6.517e-05 6.498e-05 + [14C] 1.282e-16 1.278e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.844 Adjusted to redox equilibrium + pe = -1.821 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.838e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.451e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 53 + Iterations = 102 (203 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.748e-20 - CH4 1.748e-20 1.751e-20 -19.757 -19.757 0.001 (0) -C(4) 5.838e-03 - HCO3- 4.702e-03 4.302e-03 -2.328 -2.366 -0.039 (0) - CO2 9.955e-04 9.971e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.929e-05 9.108e-05 -4.003 -4.041 -0.037 (0) - HC[18O]O2- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.800e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.267e-08 3.273e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) +C(-4) 1.138e-20 + CH4 1.138e-20 1.140e-20 -19.944 -19.943 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.929e-05 9.108e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.142e-06 1.048e-06 -5.942 -5.980 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.270e-08 6.280e-08 -7.203 -7.202 0.001 (0) - CaCO2[18O] 3.267e-08 3.273e-08 -7.486 -7.485 0.001 (0) -H(0) 7.302e-14 - H2 3.651e-14 3.657e-14 -13.438 -13.437 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 6.559e-14 + H2 3.279e-14 3.285e-14 -13.484 -13.484 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.509 -65.508 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.908 -67.907 0.001 (0) -[13C](-4) 1.994e-22 - [13C]H4 1.994e-22 1.997e-22 -21.700 -21.700 0.001 (0) -[13C](4) 6.705e-05 - H[13C]O3- 5.409e-05 4.948e-05 -4.267 -4.306 -0.039 (0) - [13C]O2 1.135e-05 1.137e-05 -4.945 -4.944 0.001 (0) - CaH[13C]O3+ 1.142e-06 1.048e-06 -5.942 -5.980 -0.037 (0) - H[13C][18O]O2- 1.079e-07 9.872e-08 -6.967 -7.006 -0.039 (0) - H[13C]O2[18O]- 1.079e-07 9.872e-08 -6.967 -7.006 -0.039 (0) - H[13C]O[18O]O- 1.079e-07 9.872e-08 -6.967 -7.006 -0.039 (0) - Ca[13C]O3 6.270e-08 6.280e-08 -7.203 -7.202 0.001 (0) - [13C]O[18O] 4.721e-08 4.728e-08 -7.326 -7.325 0.001 (0) - [13C]O3-2 3.216e-08 2.253e-08 -7.493 -7.647 -0.155 (0) - CaH[13C]O[18O]O+ 2.279e-09 2.090e-09 -8.642 -8.680 -0.037 (0) - CaH[13C][18O]O2+ 2.279e-09 2.090e-09 -8.642 -8.680 -0.037 (0) - CaH[13C]O2[18O]+ 2.279e-09 2.090e-09 -8.642 -8.680 -0.037 (0) - Ca[13C]O2[18O] 3.753e-10 3.759e-10 -9.426 -9.425 0.001 (0) - H[13C][18O]O[18O]- 2.153e-10 1.970e-10 -9.667 -9.706 -0.039 (0) - H[13C]O[18O]2- 2.153e-10 1.970e-10 -9.667 -9.706 -0.039 (0) - H[13C][18O]2O- 2.153e-10 1.970e-10 -9.667 -9.706 -0.039 (0) - [13C]O2[18O]-2 1.925e-10 1.349e-10 -9.716 -9.870 -0.155 (0) -[14C](-4) 3.815e-34 - [14C]H4 3.815e-34 3.822e-34 -33.418 -33.418 0.001 (0) -[14C](4) 1.293e-16 - H[14C]O3- 1.044e-16 9.552e-17 -15.981 -16.020 -0.039 (0) - [14C]O2 2.172e-17 2.176e-17 -16.663 -16.662 0.001 (0) - CaH[14C]O3+ 2.205e-18 2.022e-18 -17.657 -17.694 -0.037 (0) - H[14C][18O]O2- 2.083e-19 1.906e-19 -18.681 -18.720 -0.039 (0) - H[14C]O2[18O]- 2.083e-19 1.906e-19 -18.681 -18.720 -0.039 (0) - H[14C]O[18O]O- 2.083e-19 1.906e-19 -18.681 -18.720 -0.039 (0) - Ca[14C]O3 1.209e-19 1.211e-19 -18.918 -18.917 0.001 (0) - [14C]O[18O] 9.034e-20 9.049e-20 -19.044 -19.043 0.001 (0) - [14C]O3-2 6.200e-20 4.343e-20 -19.208 -19.362 -0.155 (0) - CaH[14C]O[18O]O+ 4.399e-21 4.035e-21 -20.357 -20.394 -0.037 (0) - CaH[14C]O2[18O]+ 4.399e-21 4.035e-21 -20.357 -20.394 -0.037 (0) - CaH[14C][18O]O2+ 4.399e-21 4.035e-21 -20.357 -20.394 -0.037 (0) - Ca[14C]O2[18O] 7.234e-22 7.246e-22 -21.141 -21.140 0.001 (0) - H[14C]O[18O]2- 4.156e-22 3.802e-22 -21.381 -21.420 -0.039 (0) - H[14C][18O]O[18O]- 4.156e-22 3.802e-22 -21.381 -21.420 -0.039 (0) - H[14C][18O]2O- 4.156e-22 3.802e-22 -21.381 -21.420 -0.039 (0) - [14C]O2[18O]-2 3.711e-22 2.600e-22 -21.430 -21.585 -0.155 (0) + O2 0.000e+00 0.000e+00 -65.415 -65.415 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.814 -67.814 0.001 (0) +[13C](-4) 1.261e-22 + [13C]H4 1.261e-22 1.263e-22 -21.899 -21.899 0.001 (0) +[13C](4) 6.517e-05 + H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.463e-34 + [14C]H4 2.463e-34 2.467e-34 -33.609 -33.608 0.001 (0) +[14C](4) 1.282e-16 + H[14C]O3- 1.036e-16 9.475e-17 -15.985 -16.023 -0.039 (0) + [14C]O2 2.155e-17 2.159e-17 -16.667 -16.666 0.001 (0) + CaH[14C]O3+ 2.187e-18 2.006e-18 -17.660 -17.698 -0.037 (0) + H[14C]O2[18O]- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) + H[14C]O[18O]O- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) + H[14C][18O]O2- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) + Ca[14C]O3 1.199e-19 1.201e-19 -18.921 -18.920 0.001 (0) + [14C]O[18O] 8.962e-20 8.976e-20 -19.048 -19.047 0.001 (0) + [14C]O3-2 6.150e-20 4.309e-20 -19.211 -19.366 -0.155 (0) + CaH[14C]O2[18O]+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0) + CaH[14C]O[18O]O+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0) + CaH[14C][18O]O2+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0) + Ca[14C]O2[18O] 7.176e-22 7.188e-22 -21.144 -21.143 0.001 (0) + H[14C]O[18O]2- 4.123e-22 3.772e-22 -21.385 -21.423 -0.039 (0) + H[14C][18O]2O- 4.123e-22 3.772e-22 -21.385 -21.423 -0.039 (0) + H[14C][18O]O[18O]- 4.123e-22 3.772e-22 -21.385 -21.423 -0.039 (0) + [14C]O2[18O]-2 3.681e-22 2.579e-22 -21.434 -21.589 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.139e-06 4.146e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.908 -67.907 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.909 -70.908 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.814 -67.814 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.815 -70.815 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.84 -10.34 -1.50 [13C][18O]2 - [13C]H4(g) -18.84 -21.70 -2.86 [13C]H4 - [13C]O2(g) -3.48 -4.94 -1.47 [13C]O2 - [13C]O[18O](g) -5.86 -7.64 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.56 -22.06 -1.50 [14C][18O]2 - [14C]H4(g) -30.56 -33.42 -2.86 [14C]H4 - [14C]O2(g) -15.19 -16.66 -1.47 [14C]O2 - [14C]O[18O](g) -17.58 -19.36 -1.79 [14C]O[18O] - [18O]2(g) -68.62 -70.91 -2.29 [18O]2 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.04 -21.90 -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) -20.56 -22.07 -1.50 [14C][18O]2 + [14C]H4(g) -30.75 -33.61 -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) -68.52 -70.81 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.01 -1.85 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.16 3.55 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.95 6.25 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.84 0.85 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.72 -13.57 8.15 Ca[14C][18O]3 + 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 @@ -13323,14 +13248,14 @@ O(0) 0.000e+00 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) -16.90 -19.76 -2.86 CH4 + CH4(g) -17.08 -19.94 -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) -10.29 -13.44 -3.15 H2 + 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) -62.62 -65.51 -2.89 O2 - O[18O](g) -65.32 -68.21 -2.89 O[18O] + O2(g) -62.52 -65.41 -2.89 O2 + O[18O](g) -65.22 -68.11 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13354,12 +13279,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 54. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -13402,39 +13321,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.65e-06 5.65e-06 1.13e-02 - Ca[13C]O2[18O](s) 3.48e-08 3.48e-08 6.96e-05 - Ca[13C]O[18O]2(s) 7.14e-11 7.14e-11 1.43e-07 - Ca[13C][18O]3(s) 4.89e-14 4.89e-14 9.77e-11 - Ca[14C]O3(s) 1.01e-17 1.01e-17 2.02e-14 - Ca[14C]O2[18O](s) 6.21e-20 6.21e-20 1.24e-16 - Ca[14C]O[18O]2(s) 1.01e-27 9.09e-30 2.02e-24 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.00e-17 1.00e-17 2.00e-14 + Ca[14C]O2[18O](s) 6.16e-20 6.16e-20 1.23e-16 + Ca[14C]O[18O]2(s) 1.27e-22 1.27e-22 2.53e-19 + Ca[14C][18O]3(s) 8.66e-26 8.56e-26 1.73e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9899 permil - R(13C) 1.14607e-02 25.085 permil - R(14C) 2.03953e-14 1.7345 pmc - R(18O) H2O(l) 1.99519e-03 -4.9914 permil - R(18O) OH- 1.92122e-03 -41.879 permil - R(18O) H3O+ 2.04133e-03 18.016 permil - R(13C) CO2(aq) 1.13786e-02 17.749 permil - R(14C) CO2(aq) 2.01042e-14 1.7097 pmc + R(18O) 1.99519e-03 -4.9896 permil + R(13C) 1.11606e-02 -1.7522 permil + R(14C) 2.02258e-14 1.72 pmc + R(18O) H2O(l) 1.99519e-03 -4.9911 permil + R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) H3O+ 2.04133e-03 18.017 permil + R(13C) CO2(aq) 1.10807e-02 -8.8962 permil + R(14C) CO2(aq) 1.99372e-14 1.6955 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil - R(18O) HCO3- 1.99519e-03 -4.9914 permil - R(13C) HCO3- 1.14776e-02 26.603 permil - R(14C) HCO3- 2.04556e-14 1.7396 pmc - R(18O) CO3-2 1.99519e-03 -4.9914 permil - R(13C) CO3-2 1.14612e-02 25.13 permil - R(14C) CO3-2 2.03969e-14 1.7346 pmc - R(13C) CH4(aq) 1.13786e-02 17.749 permil - R(14C) CH4(aq) 2.01042e-14 1.7097 pmc + R(18O) HCO3- 1.99519e-03 -4.9911 permil + R(13C) HCO3- 1.11771e-02 -0.27374 permil + R(14C) HCO3- 2.02856e-14 1.7251 pmc + R(18O) CO3-2 1.99519e-03 -4.9911 permil + R(13C) CO3-2 1.11611e-02 -1.7084 permil + R(14C) CO3-2 2.02274e-14 1.7202 pmc + R(13C) CH4(aq) 1.10807e-02 -8.8962 permil + R(14C) CH4(aq) 1.99372e-14 1.6955 pmc R(18O) Calcite 2.05263e-03 23.655 permil - R(13C) Calcite 1.15004e-02 28.636 permil - R(14C) Calcite 2.05364e-14 1.7465 pmc + R(13C) Calcite 1.11993e-02 1.7064 permil + R(14C) Calcite 2.03660e-14 1.732 pmc --------------------------------Isotope Alphas--------------------------------- @@ -13445,174 +13364,174 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 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 -1.5068e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7167e-09 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 -2.1205e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.3212e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-12 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 21.269 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.838e-03 5.821e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.691e-05 6.671e-05 - [14C] 1.191e-16 1.187e-16 + [13C] 6.518e-05 6.499e-05 + [14C] 1.181e-16 1.178e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.239 Adjusted to redox equilibrium + pe = -1.862 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.838e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.451e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 114 (215 overall) + Iterations = 98 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.503e-25 - CH4 2.503e-25 2.507e-25 -24.602 -24.601 0.001 (0) -C(4) 5.838e-03 - HCO3- 4.702e-03 4.302e-03 -2.328 -2.366 -0.039 (0) - CO2 9.955e-04 9.971e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.929e-05 9.108e-05 -4.003 -4.041 -0.037 (0) - HCO2[18O]- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.140e-06 4.146e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.800e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.267e-08 3.273e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) +C(-4) 2.418e-20 + CH4 2.418e-20 2.422e-20 -19.617 -19.616 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.929e-05 9.108e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.140e-06 1.045e-06 -5.943 -5.981 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.256e-08 6.267e-08 -7.204 -7.203 0.001 (0) - CaCO2[18O] 3.267e-08 3.273e-08 -7.486 -7.485 0.001 (0) -H(0) 4.492e-15 - H2 2.246e-15 2.250e-15 -14.649 -14.648 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.918e-14 + H2 3.959e-14 3.966e-14 -13.402 -13.402 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.087 -63.086 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -65.486 -65.485 0.001 (0) -[13C](-4) 2.848e-27 - [13C]H4 2.848e-27 2.853e-27 -26.545 -26.545 0.001 (0) -[13C](4) 6.691e-05 - H[13C]O3- 5.397e-05 4.937e-05 -4.268 -4.307 -0.039 (0) - [13C]O2 1.133e-05 1.135e-05 -4.946 -4.945 0.001 (0) - CaH[13C]O3+ 1.140e-06 1.045e-06 -5.943 -5.981 -0.037 (0) - H[13C]O2[18O]- 1.077e-07 9.851e-08 -6.968 -7.007 -0.039 (0) - H[13C]O[18O]O- 1.077e-07 9.851e-08 -6.968 -7.007 -0.039 (0) - H[13C][18O]O2- 1.077e-07 9.851e-08 -6.968 -7.007 -0.039 (0) - Ca[13C]O3 6.256e-08 6.267e-08 -7.204 -7.203 0.001 (0) - [13C]O[18O] 4.710e-08 4.718e-08 -7.327 -7.326 0.001 (0) - [13C]O3-2 3.209e-08 2.248e-08 -7.494 -7.648 -0.155 (0) - CaH[13C][18O]O2+ 2.274e-09 2.086e-09 -8.643 -8.681 -0.037 (0) - CaH[13C]O2[18O]+ 2.274e-09 2.086e-09 -8.643 -8.681 -0.037 (0) - CaH[13C]O[18O]O+ 2.274e-09 2.086e-09 -8.643 -8.681 -0.037 (0) - Ca[13C]O2[18O] 3.745e-10 3.751e-10 -9.427 -9.426 0.001 (0) - H[13C][18O]O[18O]- 2.148e-10 1.965e-10 -9.668 -9.707 -0.039 (0) - H[13C]O[18O]2- 2.148e-10 1.965e-10 -9.668 -9.707 -0.039 (0) - H[13C][18O]2O- 2.148e-10 1.965e-10 -9.668 -9.707 -0.039 (0) - [13C]O2[18O]-2 1.921e-10 1.346e-10 -9.716 -9.871 -0.155 (0) -[14C](-4) 5.032e-39 - [14C]H4 5.032e-39 5.040e-39 -38.298 -38.298 0.001 (0) -[14C](4) 1.191e-16 - H[14C]O3- 9.618e-17 8.799e-17 -16.017 -16.056 -0.039 (0) - [14C]O2 2.001e-17 2.005e-17 -16.699 -16.698 0.001 (0) - CaH[14C]O3+ 2.031e-18 1.863e-18 -17.692 -17.730 -0.037 (0) - H[14C][18O]O2- 1.919e-19 1.756e-19 -18.717 -18.756 -0.039 (0) - H[14C]O2[18O]- 1.919e-19 1.756e-19 -18.717 -18.756 -0.039 (0) - H[14C]O[18O]O- 1.919e-19 1.756e-19 -18.717 -18.756 -0.039 (0) - Ca[14C]O3 1.113e-19 1.115e-19 -18.953 -18.953 0.001 (0) - [14C]O[18O] 8.322e-20 8.336e-20 -19.080 -19.079 0.001 (0) - [14C]O3-2 5.712e-20 4.001e-20 -19.243 -19.398 -0.155 (0) - CaH[14C]O[18O]O+ 4.052e-21 3.717e-21 -20.392 -20.430 -0.037 (0) - CaH[14C]O2[18O]+ 4.052e-21 3.717e-21 -20.392 -20.430 -0.037 (0) - CaH[14C][18O]O2+ 4.052e-21 3.717e-21 -20.392 -20.430 -0.037 (0) - Ca[14C]O2[18O] 6.665e-22 6.676e-22 -21.176 -21.176 0.001 (0) - H[14C][18O]O[18O]- 3.829e-22 3.503e-22 -21.417 -21.456 -0.039 (0) - H[14C][18O]2O- 3.829e-22 3.503e-22 -21.417 -21.456 -0.039 (0) - H[14C]O[18O]2- 3.829e-22 3.503e-22 -21.417 -21.456 -0.039 (0) - [14C]O2[18O]-2 3.419e-22 2.395e-22 -21.466 -21.621 -0.155 (0) + O2 0.000e+00 0.000e+00 -65.579 -65.578 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.978 -67.977 0.001 (0) +[13C](-4) 2.679e-22 + [13C]H4 2.679e-22 2.684e-22 -21.572 -21.571 0.001 (0) +[13C](4) 6.518e-05 + H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 4.821e-34 + [14C]H4 4.821e-34 4.829e-34 -33.317 -33.316 0.001 (0) +[14C](4) 1.181e-16 + H[14C]O3- 9.541e-17 8.729e-17 -16.020 -16.059 -0.039 (0) + [14C]O2 1.985e-17 1.989e-17 -16.702 -16.701 0.001 (0) + CaH[14C]O3+ 2.015e-18 1.848e-18 -17.696 -17.733 -0.037 (0) + H[14C]O2[18O]- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) + H[14C]O[18O]O- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) + H[14C][18O]O2- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) + Ca[14C]O3 1.105e-19 1.106e-19 -18.957 -18.956 0.001 (0) + [14C]O[18O] 8.256e-20 8.269e-20 -19.083 -19.083 0.001 (0) + [14C]O3-2 5.666e-20 3.969e-20 -19.247 -19.401 -0.155 (0) + CaH[14C]O2[18O]+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0) + CaH[14C]O[18O]O+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0) + CaH[14C][18O]O2+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0) + Ca[14C]O2[18O] 6.611e-22 6.622e-22 -21.180 -21.179 0.001 (0) + H[14C]O[18O]2- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0) + H[14C][18O]2O- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0) + H[14C][18O]O[18O]- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0) + [14C]O2[18O]-2 3.391e-22 2.376e-22 -21.470 -21.624 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.381e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.140e-06 4.146e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -65.486 -65.485 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -68.487 -68.486 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.978 -67.977 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.979 -70.978 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.84 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -23.68 -26.54 -2.86 [13C]H4 - [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.59 -22.10 -1.50 [14C][18O]2 - [14C]H4(g) -35.44 -38.30 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.71 -21.57 -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) -30.46 -33.32 -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) -66.20 -68.49 -2.29 [18O]2 + [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) -10.01 -1.85 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.16 3.55 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.95 6.25 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.85 0.85 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.76 -13.60 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.91 -8.20 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.70 -5.50 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.59 -10.90 7.69 Ca[14C]O[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) -21.74 -24.60 -2.86 CH4 + 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) -11.50 -14.65 -3.15 H2 + 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) -60.19 -63.09 -2.89 O2 - O[18O](g) -62.89 -65.79 -2.89 O[18O] + O2(g) -62.69 -65.58 -2.89 O2 + O[18O](g) -65.39 -68.28 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13678,38 +13597,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.64e-06 5.64e-06 1.13e-02 - Ca[13C]O2[18O](s) 3.47e-08 3.47e-08 6.94e-05 - Ca[13C]O[18O]2(s) 7.13e-11 7.13e-11 1.43e-07 - Ca[13C][18O]3(s) 4.88e-14 4.88e-14 9.75e-11 - Ca[14C]O3(s) 9.29e-18 9.29e-18 1.86e-14 - Ca[14C]O2[18O](s) 5.72e-20 5.72e-20 1.14e-16 - Ca[14C]O[18O]2(s) 1.17e-22 1.17e-22 2.35e-19 - Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 9.22e-18 9.22e-18 1.84e-14 + Ca[14C]O2[18O](s) 5.68e-20 5.68e-20 1.14e-16 + Ca[14C]O[18O]2(s) 1.17e-22 1.17e-22 2.33e-19 + Ca[14C][18O]3(s) 7.97e-26 7.87e-26 1.59e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9898 permil - R(13C) 1.14374e-02 23.006 permil - R(14C) 1.87883e-14 1.5978 pmc - R(18O) H2O(l) 1.99519e-03 -4.9913 permil - R(18O) OH- 1.92123e-03 -41.879 permil + R(18O) 1.99520e-03 -4.9894 permil + R(13C) 1.11609e-02 -1.7236 permil + R(14C) 1.86326e-14 1.5846 pmc + R(18O) H2O(l) 1.99519e-03 -4.9909 permil + R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil - R(18O) O2(aq) 1.99519e-03 -4.9913 permil - R(13C) CO2(aq) 1.13556e-02 15.684 permil - R(14C) CO2(aq) 1.85201e-14 1.575 pmc + R(13C) CO2(aq) 1.10811e-02 -8.8678 permil + R(14C) CO2(aq) 1.83667e-14 1.5619 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil - R(18O) HCO3- 1.99519e-03 -4.9913 permil - R(13C) HCO3- 1.14543e-02 24.521 permil - R(14C) HCO3- 1.88438e-14 1.6025 pmc - R(18O) CO3-2 1.99519e-03 -4.9913 permil - R(13C) CO3-2 1.14379e-02 23.05 permil - R(14C) CO3-2 1.87897e-14 1.5979 pmc + R(18O) HCO3- 1.99519e-03 -4.9909 permil + R(13C) HCO3- 1.11775e-02 -0.2451 permil + R(14C) HCO3- 1.86876e-14 1.5892 pmc + R(18O) CO3-2 1.99519e-03 -4.9909 permil + R(13C) CO3-2 1.11614e-02 -1.6798 permil + R(14C) CO3-2 1.86341e-14 1.5847 pmc + R(13C) CH4(aq) 1.10811e-02 -8.8678 permil + R(14C) CH4(aq) 1.83667e-14 1.5619 pmc R(18O) Calcite 2.05263e-03 23.655 permil - R(13C) Calcite 1.14770e-02 26.55 permil - R(14C) Calcite 1.89185e-14 1.6089 pmc + R(13C) Calcite 1.11996e-02 1.7351 permil + R(14C) Calcite 1.87617e-14 1.5955 pmc --------------------------------Isotope Alphas--------------------------------- @@ -13719,14 +13639,15 @@ Calcite 5.00e-04 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-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 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 -1.522e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6732e-09 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-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 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 @@ -13735,143 +13656,143 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.838e-03 5.821e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.677e-05 6.658e-05 - [14C] 1.097e-16 1.094e-16 + [13C] 6.518e-05 6.499e-05 + [14C] 1.088e-16 1.085e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.042 Adjusted to redox equilibrium + pe = -1.893 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.838e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Iterations = 96 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.850 -122.850 0.001 (0) -C(4) 5.838e-03 - HCO3- 4.702e-03 4.302e-03 -2.328 -2.366 -0.039 (0) - CO2 9.955e-04 9.972e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.929e-05 9.109e-05 -4.003 -4.041 -0.037 (0) - HCO[18O]O- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.140e-06 4.146e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.800e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.712e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) +C(-4) 4.323e-20 + CH4 4.323e-20 4.330e-20 -19.364 -19.363 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.929e-05 9.109e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.137e-06 1.043e-06 -5.944 -5.982 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.244e-08 6.254e-08 -7.205 -7.204 0.001 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) -H(0) 1.231e-39 - H2 6.154e-40 6.164e-40 -39.211 -39.210 0.001 (0) -O(0) 2.190e-14 - O2 1.091e-14 1.093e-14 -13.962 -13.962 0.001 (0) - O[18O] 4.353e-17 4.360e-17 -16.361 -16.361 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.795 -124.794 0.001 (0) -[13C](4) 6.677e-05 - H[13C]O3- 5.386e-05 4.927e-05 -4.269 -4.307 -0.039 (0) - [13C]O2 1.130e-05 1.132e-05 -4.947 -4.946 0.001 (0) - CaH[13C]O3+ 1.137e-06 1.043e-06 -5.944 -5.982 -0.037 (0) - H[13C]O[18O]O- 1.075e-07 9.831e-08 -6.969 -7.007 -0.039 (0) - H[13C][18O]O2- 1.075e-07 9.831e-08 -6.969 -7.007 -0.039 (0) - H[13C]O2[18O]- 1.075e-07 9.831e-08 -6.969 -7.007 -0.039 (0) - Ca[13C]O3 6.244e-08 6.254e-08 -7.205 -7.204 0.001 (0) - [13C]O[18O] 4.701e-08 4.709e-08 -7.328 -7.327 0.001 (0) - [13C]O3-2 3.203e-08 2.244e-08 -7.494 -7.649 -0.155 (0) - CaH[13C]O2[18O]+ 2.269e-09 2.082e-09 -8.644 -8.682 -0.037 (0) - CaH[13C]O[18O]O+ 2.269e-09 2.082e-09 -8.644 -8.682 -0.037 (0) - CaH[13C][18O]O2+ 2.269e-09 2.082e-09 -8.644 -8.682 -0.037 (0) - Ca[13C]O2[18O] 3.737e-10 3.744e-10 -9.427 -9.427 0.001 (0) - H[13C][18O]O[18O]- 2.144e-10 1.962e-10 -9.669 -9.707 -0.039 (0) - H[13C]O[18O]2- 2.144e-10 1.962e-10 -9.669 -9.707 -0.039 (0) - H[13C][18O]2O- 2.144e-10 1.962e-10 -9.669 -9.707 -0.039 (0) - [13C]O2[18O]-2 1.917e-10 1.343e-10 -9.717 -9.872 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.583 -136.582 0.001 (0) -[14C](4) 1.097e-16 - H[14C]O3- 8.861e-17 8.106e-17 -16.053 -16.091 -0.039 (0) - [14C]O2 1.844e-17 1.847e-17 -16.734 -16.734 0.001 (0) - CaH[14C]O3+ 1.871e-18 1.716e-18 -17.728 -17.765 -0.037 (0) - H[14C][18O]O2- 1.768e-19 1.617e-19 -18.753 -18.791 -0.039 (0) - H[14C]O2[18O]- 1.768e-19 1.617e-19 -18.753 -18.791 -0.039 (0) - H[14C]O[18O]O- 1.768e-19 1.617e-19 -18.753 -18.791 -0.039 (0) - Ca[14C]O3 1.026e-19 1.027e-19 -18.989 -18.988 0.001 (0) - [14C]O[18O] 7.667e-20 7.679e-20 -19.115 -19.115 0.001 (0) - [14C]O3-2 5.262e-20 3.686e-20 -19.279 -19.433 -0.155 (0) - CaH[14C]O[18O]O+ 3.733e-21 3.425e-21 -20.428 -20.465 -0.037 (0) - CaH[14C]O2[18O]+ 3.733e-21 3.425e-21 -20.428 -20.465 -0.037 (0) - CaH[14C][18O]O2+ 3.733e-21 3.425e-21 -20.428 -20.465 -0.037 (0) - Ca[14C]O2[18O] 6.140e-22 6.150e-22 -21.212 -21.211 0.001 (0) - H[14C][18O]2O- 3.527e-22 3.227e-22 -21.453 -21.491 -0.039 (0) - H[14C]O[18O]2- 3.527e-22 3.227e-22 -21.453 -21.491 -0.039 (0) - H[14C][18O]O[18O]- 3.527e-22 3.227e-22 -21.453 -21.491 -0.039 (0) - [14C]O2[18O]-2 3.150e-22 2.206e-22 -21.502 -21.656 -0.155 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 9.156e-14 + H2 4.578e-14 4.586e-14 -13.339 -13.339 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.705 -65.705 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.104 -68.104 0.001 (0) +[13C](-4) 4.791e-22 + [13C]H4 4.791e-22 4.799e-22 -21.320 -21.319 0.001 (0) +[13C](4) 6.518e-05 + H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 7.941e-34 + [14C]H4 7.941e-34 7.954e-34 -33.100 -33.099 0.001 (0) +[14C](4) 1.088e-16 + H[14C]O3- 8.790e-17 8.041e-17 -16.056 -16.095 -0.039 (0) + [14C]O2 1.829e-17 1.832e-17 -16.738 -16.737 0.001 (0) + CaH[14C]O3+ 1.856e-18 1.703e-18 -17.731 -17.769 -0.037 (0) + H[14C]O2[18O]- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) + H[14C]O[18O]O- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) + H[14C][18O]O2- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) + Ca[14C]O3 1.018e-19 1.019e-19 -18.992 -18.992 0.001 (0) + [14C]O[18O] 7.605e-20 7.618e-20 -19.119 -19.118 0.001 (0) + [14C]O3-2 5.220e-20 3.657e-20 -19.282 -19.437 -0.155 (0) + CaH[14C]O2[18O]+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0) + CaH[14C]O[18O]O+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0) + CaH[14C][18O]O2+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0) + Ca[14C]O2[18O] 6.090e-22 6.100e-22 -21.215 -21.215 0.001 (0) + H[14C]O[18O]2- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0) + H[14C][18O]2O- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0) + H[14C][18O]O[18O]- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0) + [14C]O2[18O]-2 3.124e-22 2.189e-22 -21.505 -21.660 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.140e-06 4.146e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) -[18O](0) 4.362e-17 - O[18O] 4.353e-17 4.360e-17 -16.361 -16.361 0.001 (0) - [18O]2 4.342e-20 4.350e-20 -19.362 -19.362 0.001 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.104 -68.104 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.105 -71.105 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.84 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -121.93 -124.79 -2.86 [13C]H4 - [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.63 -22.13 -1.50 [14C][18O]2 - [14C]H4(g) -133.72 -136.58 -2.86 [14C]H4 - [14C]O2(g) -15.26 -16.73 -1.47 [14C]O2 - [14C]O[18O](g) -17.65 -19.43 -1.79 [14C]O[18O] - [18O]2(g) -17.07 -19.36 -2.29 [18O]2 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.46 -21.32 -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) -20.63 -22.14 -1.50 [14C][18O]2 + [14C]H4(g) -30.24 -33.10 -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) -68.81 -71.10 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.01 -1.85 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.16 3.55 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.95 6.25 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.85 0.85 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.79 -13.64 8.15 Ca[14C][18O]3 + 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 @@ -13879,14 +13800,14 @@ O(0) 2.190e-14 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 + CH4(g) -16.50 -19.36 -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) -36.06 -39.21 -3.15 H2 + H2(g) -10.19 -13.34 -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) -11.07 -13.96 -2.89 O2 - O[18O](g) -13.77 -16.66 -2.89 O[18O] + O2(g) -62.81 -65.70 -2.89 O2 + O[18O](g) -65.51 -68.40 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13910,18 +13831,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-14 ... - Using solution 1. Solution after simulation 56. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -13964,38 +13873,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.63e-06 5.63e-06 1.13e-02 - Ca[13C]O2[18O](s) 3.47e-08 3.47e-08 6.93e-05 - Ca[13C]O[18O]2(s) 7.11e-11 7.11e-11 1.42e-07 - Ca[13C][18O]3(s) 4.87e-14 4.87e-14 9.73e-11 - Ca[14C]O3(s) 8.56e-18 8.56e-18 1.71e-14 - Ca[14C]O2[18O](s) 5.27e-20 5.27e-20 1.05e-16 - Ca[14C]O[18O]2(s) 1.08e-22 1.08e-22 2.16e-19 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 8.49e-18 8.49e-18 1.70e-14 + Ca[14C]O2[18O](s) 5.23e-20 5.23e-20 1.05e-16 + Ca[14C]O[18O]2(s) 1.07e-22 1.07e-22 2.15e-19 + Ca[14C][18O]3(s) 7.35e-26 7.25e-26 1.47e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99519e-03 -4.9896 permil - R(13C) 1.14160e-02 21.09 permil - R(14C) 1.73079e-14 1.4719 pmc - R(18O) H2O(l) 1.99519e-03 -4.9911 permil + R(18O) 1.99520e-03 -4.9893 permil + R(13C) 1.11612e-02 -1.6972 permil + R(14C) 1.71649e-14 1.4597 pmc + R(18O) H2O(l) 1.99519e-03 -4.9908 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil - R(18O) O2(aq) 1.99519e-03 -4.9911 permil - R(13C) CO2(aq) 1.13343e-02 13.782 permil - R(14C) CO2(aq) 1.70609e-14 1.4509 pmc + R(13C) CO2(aq) 1.10813e-02 -8.8417 permil + R(14C) CO2(aq) 1.69199e-14 1.4389 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil - R(18O) HCO3- 1.99519e-03 -4.9911 permil - R(13C) HCO3- 1.14329e-02 22.602 permil - R(14C) HCO3- 1.73591e-14 1.4763 pmc - R(18O) CO3-2 1.99519e-03 -4.9911 permil - R(13C) CO3-2 1.14165e-02 21.134 permil - R(14C) CO3-2 1.73093e-14 1.472 pmc - R(18O) Calcite 2.05263e-03 23.655 permil - R(13C) Calcite 1.14555e-02 24.627 permil - R(14C) Calcite 1.74279e-14 1.4821 pmc + R(18O) HCO3- 1.99519e-03 -4.9908 permil + R(13C) HCO3- 1.11778e-02 -0.2187 permil + R(14C) HCO3- 1.72156e-14 1.4641 pmc + R(18O) CO3-2 1.99519e-03 -4.9908 permil + R(13C) CO3-2 1.11617e-02 -1.6535 permil + R(14C) CO3-2 1.71662e-14 1.4599 pmc + R(13C) CH4(aq) 1.10813e-02 -8.8417 permil + R(14C) CH4(aq) 1.69199e-14 1.4389 pmc + R(18O) Calcite 2.05263e-03 23.656 permil + R(13C) Calcite 1.11999e-02 1.7615 permil + R(14C) Calcite 1.72838e-14 1.4699 pmc --------------------------------Isotope Alphas--------------------------------- @@ -14005,14 +13915,15 @@ Calcite 5.00e-04 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-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 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 -1.6563e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6446e-09 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 -1.632e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.6431e-11 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 @@ -14021,158 +13932,158 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.838e-03 5.821e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.665e-05 6.646e-05 - [14C] 1.010e-16 1.008e-16 + [13C] 6.518e-05 6.499e-05 + [14C] 1.002e-16 9.995e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.995 Adjusted to redox equilibrium + pe = -1.993 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.838e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 142 (444 overall) + Iterations = 79 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.471 -122.470 0.001 (0) -C(4) 5.838e-03 - HCO3- 4.702e-03 4.302e-03 -2.328 -2.366 -0.039 (0) - CO2 9.955e-04 9.972e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) - HC[18O]O2- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.800e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) +C(-4) 2.725e-19 + CH4 2.725e-19 2.730e-19 -18.565 -18.564 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.135e-06 1.041e-06 -5.945 -5.982 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.232e-08 6.243e-08 -7.205 -7.205 0.001 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) -H(0) 1.532e-39 - H2 7.658e-40 7.671e-40 -39.116 -39.115 0.001 (0) -O(0) 1.414e-14 - O2 7.044e-15 7.056e-15 -14.152 -14.151 0.001 (0) - O[18O] 2.811e-17 2.815e-17 -16.551 -16.550 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.416 -124.415 0.001 (0) -[13C](4) 6.665e-05 - H[13C]O3- 5.376e-05 4.918e-05 -4.270 -4.308 -0.039 (0) - [13C]O2 1.128e-05 1.130e-05 -4.948 -4.947 0.001 (0) - CaH[13C]O3+ 1.135e-06 1.041e-06 -5.945 -5.982 -0.037 (0) - H[13C][18O]O2- 1.073e-07 9.813e-08 -6.970 -7.008 -0.039 (0) - H[13C]O2[18O]- 1.073e-07 9.813e-08 -6.970 -7.008 -0.039 (0) - H[13C]O[18O]O- 1.073e-07 9.813e-08 -6.970 -7.008 -0.039 (0) - Ca[13C]O3 6.232e-08 6.243e-08 -7.205 -7.205 0.001 (0) - [13C]O[18O] 4.692e-08 4.700e-08 -7.329 -7.328 0.001 (0) - [13C]O3-2 3.197e-08 2.240e-08 -7.495 -7.650 -0.155 (0) - CaH[13C]O[18O]O+ 2.265e-09 2.078e-09 -8.645 -8.682 -0.037 (0) - CaH[13C][18O]O2+ 2.265e-09 2.078e-09 -8.645 -8.682 -0.037 (0) - CaH[13C]O2[18O]+ 2.265e-09 2.078e-09 -8.645 -8.682 -0.037 (0) - Ca[13C]O2[18O] 3.730e-10 3.737e-10 -9.428 -9.428 0.001 (0) - H[13C][18O]O[18O]- 2.140e-10 1.958e-10 -9.670 -9.708 -0.039 (0) - H[13C]O[18O]2- 2.140e-10 1.958e-10 -9.670 -9.708 -0.039 (0) - H[13C][18O]2O- 2.140e-10 1.958e-10 -9.670 -9.708 -0.039 (0) - [13C]O2[18O]-2 1.914e-10 1.341e-10 -9.718 -9.873 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.238 -136.238 0.001 (0) -[14C](4) 1.010e-16 - H[14C]O3- 8.163e-17 7.468e-17 -16.088 -16.127 -0.039 (0) - [14C]O2 1.698e-17 1.701e-17 -16.770 -16.769 0.001 (0) - CaH[14C]O3+ 1.724e-18 1.581e-18 -17.764 -17.801 -0.037 (0) - H[14C][18O]O2- 1.629e-19 1.490e-19 -18.788 -18.827 -0.039 (0) - H[14C]O2[18O]- 1.629e-19 1.490e-19 -18.788 -18.827 -0.039 (0) - H[14C]O[18O]O- 1.629e-19 1.490e-19 -18.788 -18.827 -0.039 (0) - Ca[14C]O3 9.449e-20 9.465e-20 -19.025 -19.024 0.001 (0) - [14C]O[18O] 7.063e-20 7.074e-20 -19.151 -19.150 0.001 (0) - [14C]O3-2 4.847e-20 3.396e-20 -19.314 -19.469 -0.155 (0) - CaH[14C]O[18O]O+ 3.439e-21 3.155e-21 -20.464 -20.501 -0.037 (0) - CaH[14C]O2[18O]+ 3.439e-21 3.155e-21 -20.464 -20.501 -0.037 (0) - CaH[14C][18O]O2+ 3.439e-21 3.155e-21 -20.464 -20.501 -0.037 (0) - Ca[14C]O2[18O] 5.656e-22 5.665e-22 -21.247 -21.247 0.001 (0) - H[14C]O[18O]2- 3.249e-22 2.973e-22 -21.488 -21.527 -0.039 (0) - H[14C][18O]O[18O]- 3.249e-22 2.973e-22 -21.488 -21.527 -0.039 (0) - H[14C][18O]2O- 3.249e-22 2.973e-22 -21.488 -21.527 -0.039 (0) - [14C]O2[18O]-2 2.901e-22 2.033e-22 -21.537 -21.692 -0.155 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.451e-13 + H2 7.254e-14 7.266e-14 -13.139 -13.139 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.105 -66.104 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.504 -68.503 0.001 (0) +[13C](-4) 3.020e-21 + [13C]H4 3.020e-21 3.025e-21 -20.520 -20.519 0.001 (0) +[13C](4) 6.518e-05 + H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 4.611e-33 + [14C]H4 4.611e-33 4.619e-33 -32.336 -32.335 0.001 (0) +[14C](4) 1.002e-16 + H[14C]O3- 8.097e-17 7.408e-17 -16.092 -16.130 -0.039 (0) + [14C]O2 1.685e-17 1.688e-17 -16.773 -16.773 0.001 (0) + CaH[14C]O3+ 1.710e-18 1.569e-18 -17.767 -17.805 -0.037 (0) + H[14C]O2[18O]- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) + H[14C]O[18O]O- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) + H[14C][18O]O2- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) + Ca[14C]O3 9.374e-20 9.389e-20 -19.028 -19.027 0.001 (0) + [14C]O[18O] 7.006e-20 7.018e-20 -19.155 -19.154 0.001 (0) + [14C]O3-2 4.808e-20 3.369e-20 -19.318 -19.473 -0.155 (0) + CaH[14C]O2[18O]+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0) + CaH[14C]O[18O]O+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0) + CaH[14C][18O]O2+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0) + Ca[14C]O2[18O] 5.611e-22 5.620e-22 -21.251 -21.250 0.001 (0) + H[14C]O[18O]2- 3.223e-22 2.949e-22 -21.492 -21.530 -0.039 (0) + H[14C][18O]2O- 3.223e-22 2.949e-22 -21.492 -21.530 -0.039 (0) + H[14C][18O]O[18O]- 3.223e-22 2.949e-22 -21.492 -21.530 -0.039 (0) + [14C]O2[18O]-2 2.878e-22 2.016e-22 -21.541 -21.695 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) -[18O](0) 2.816e-17 - O[18O] 2.811e-17 2.815e-17 -16.551 -16.550 0.001 (0) - [18O]2 2.804e-20 2.809e-20 -19.552 -19.551 0.001 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.504 -68.503 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.505 -71.504 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.84 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -121.56 -124.42 -2.86 [13C]H4 - [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.66 -20.52 -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) -133.38 -136.24 -2.86 [14C]H4 + [14C]H4(g) -29.48 -32.34 -2.86 [14C]H4 [14C]O2(g) -15.30 -16.77 -1.47 [14C]O2 - [14C]O[18O](g) -17.68 -19.47 -1.79 [14C]O[18O] - [18O]2(g) -17.26 -19.55 -2.29 [18O]2 + [14C]O[18O](g) -17.69 -19.47 -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) -10.01 -1.85 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.16 3.55 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.95 6.25 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.85 0.85 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.83 -13.67 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.98 -8.27 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.77 -5.57 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.66 -10.97 7.69 Ca[14C]O[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) -119.61 -122.47 -2.86 CH4 + CH4(g) -15.70 -18.56 -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) -35.97 -39.12 -3.15 H2 + 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) -11.26 -14.15 -2.89 O2 - O[18O](g) -13.96 -16.85 -2.89 O[18O] + O2(g) -63.21 -66.10 -2.89 O2 + O[18O](g) -65.91 -68.80 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -14238,39 +14149,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.62e-06 5.62e-06 1.12e-02 - Ca[13C]O2[18O](s) 3.46e-08 3.46e-08 6.92e-05 - Ca[13C]O[18O]2(s) 7.10e-11 7.10e-11 1.42e-07 - Ca[13C][18O]3(s) 4.86e-14 4.86e-14 9.72e-11 - Ca[14C]O3(s) 7.89e-18 7.89e-18 1.58e-14 - Ca[14C]O2[18O](s) 4.86e-20 4.86e-20 9.71e-17 - Ca[14C]O[18O]2(s) 9.97e-23 9.97e-23 1.99e-19 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 7.82e-18 7.82e-18 1.56e-14 + Ca[14C]O2[18O](s) 4.82e-20 4.82e-20 9.64e-17 + Ca[14C]O[18O]2(s) 9.89e-23 9.89e-23 1.98e-19 + Ca[14C][18O]3(s) 6.77e-26 6.67e-26 1.35e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9895 permil - R(13C) 1.13963e-02 19.324 permil - R(14C) 1.59442e-14 1.3559 pmc - R(18O) H2O(l) 1.99519e-03 -4.991 permil + R(18O) 1.99520e-03 -4.9891 permil + R(13C) 1.11615e-02 -1.6729 permil + R(14C) 1.58128e-14 1.3448 pmc + R(18O) H2O(l) 1.99519e-03 -4.9907 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil - R(13C) CO2(aq) 1.13147e-02 12.03 permil - R(14C) CO2(aq) 1.57167e-14 1.3366 pmc + R(13C) CO2(aq) 1.10816e-02 -8.8175 permil + R(14C) CO2(aq) 1.55871e-14 1.3256 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil - R(18O) HCO3- 1.99519e-03 -4.991 permil - R(13C) HCO3- 1.14131e-02 20.834 permil - R(14C) HCO3- 1.59913e-14 1.3599 pmc - R(18O) CO3-2 1.99519e-03 -4.991 permil - R(13C) CO3-2 1.13968e-02 19.369 permil - R(14C) CO3-2 1.59455e-14 1.356 pmc - R(13C) CH4(aq) 1.13147e-02 12.03 permil - R(14C) CH4(aq) 1.57167e-14 1.3366 pmc - R(18O) Calcite 2.05263e-03 23.655 permil - R(13C) Calcite 1.14357e-02 22.856 permil - R(14C) Calcite 1.60547e-14 1.3653 pmc + R(18O) HCO3- 1.99519e-03 -4.9907 permil + R(13C) HCO3- 1.11780e-02 -0.19438 permil + R(14C) HCO3- 1.58595e-14 1.3487 pmc + R(18O) CO3-2 1.99519e-03 -4.9907 permil + R(13C) CO3-2 1.11620e-02 -1.6292 permil + R(14C) CO3-2 1.58140e-14 1.3449 pmc + R(13C) CH4(aq) 1.10816e-02 -8.8175 permil + R(14C) CH4(aq) 1.55871e-14 1.3256 pmc + R(18O) Calcite 2.05263e-03 23.656 permil + R(13C) Calcite 1.12002e-02 1.7859 permil + R(14C) Calcite 1.59224e-14 1.3541 pmc --------------------------------Isotope Alphas--------------------------------- @@ -14284,11 +14195,11 @@ Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5483e-09 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 -6.3283e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.0436e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.7764e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.7748e-12 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 @@ -14297,158 +14208,158 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.838e-03 5.821e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.654e-05 6.634e-05 - [14C] 9.309e-17 9.282e-17 + [13C] 6.518e-05 6.499e-05 + [14C] 9.234e-17 9.207e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.616 Adjusted to redox equilibrium + pe = -2.040 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.838e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.451e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 78 + Iterations = 99 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.626e-22 - CH4 2.626e-22 2.631e-22 -21.581 -21.580 0.001 (0) -C(4) 5.838e-03 - HCO3- 4.702e-03 4.302e-03 -2.328 -2.366 -0.039 (0) - CO2 9.956e-04 9.972e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) - HCO2[18O]- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) - CO3-2 2.800e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) +C(-4) 6.455e-19 + CH4 6.455e-19 6.466e-19 -18.190 -18.189 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.133e-06 1.040e-06 -5.946 -5.983 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.222e-08 6.232e-08 -7.206 -7.205 0.001 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) -H(0) 2.556e-14 - H2 1.278e-14 1.280e-14 -13.893 -13.893 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.800e-13 + H2 8.999e-14 9.014e-14 -13.046 -13.045 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.597 -64.596 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.996 -66.995 0.001 (0) -[13C](-4) 2.972e-24 - [13C]H4 2.972e-24 2.977e-24 -23.527 -23.526 0.001 (0) -[13C](4) 6.654e-05 - H[13C]O3- 5.367e-05 4.910e-05 -4.270 -4.309 -0.039 (0) - [13C]O2 1.126e-05 1.128e-05 -4.948 -4.948 0.001 (0) - CaH[13C]O3+ 1.133e-06 1.040e-06 -5.946 -5.983 -0.037 (0) - H[13C]O2[18O]- 1.071e-07 9.796e-08 -6.970 -7.009 -0.039 (0) - H[13C]O[18O]O- 1.071e-07 9.796e-08 -6.970 -7.009 -0.039 (0) - H[13C][18O]O2- 1.071e-07 9.796e-08 -6.970 -7.009 -0.039 (0) - Ca[13C]O3 6.222e-08 6.232e-08 -7.206 -7.205 0.001 (0) - [13C]O[18O] 4.684e-08 4.692e-08 -7.329 -7.329 0.001 (0) - [13C]O3-2 3.192e-08 2.236e-08 -7.496 -7.651 -0.155 (0) - CaH[13C][18O]O2+ 2.261e-09 2.074e-09 -8.646 -8.683 -0.037 (0) - CaH[13C]O2[18O]+ 2.261e-09 2.074e-09 -8.646 -8.683 -0.037 (0) - CaH[13C]O[18O]O+ 2.261e-09 2.074e-09 -8.646 -8.683 -0.037 (0) - Ca[13C]O2[18O] 3.724e-10 3.730e-10 -9.429 -9.428 0.001 (0) - H[13C][18O]O[18O]- 2.136e-10 1.955e-10 -9.670 -9.709 -0.039 (0) - H[13C]O[18O]2- 2.136e-10 1.955e-10 -9.670 -9.709 -0.039 (0) - H[13C][18O]2O- 2.136e-10 1.955e-10 -9.670 -9.709 -0.039 (0) - [13C]O2[18O]-2 1.910e-10 1.338e-10 -9.719 -9.873 -0.155 (0) -[14C](-4) 4.128e-36 - [14C]H4 4.128e-36 4.135e-36 -35.384 -35.384 0.001 (0) -[14C](4) 9.309e-17 - H[14C]O3- 7.520e-17 6.880e-17 -16.124 -16.162 -0.039 (0) - [14C]O2 1.565e-17 1.567e-17 -16.806 -16.805 0.001 (0) - CaH[14C]O3+ 1.588e-18 1.457e-18 -17.799 -17.837 -0.037 (0) - H[14C][18O]O2- 1.500e-19 1.373e-19 -18.824 -18.862 -0.039 (0) - H[14C]O2[18O]- 1.500e-19 1.373e-19 -18.824 -18.862 -0.039 (0) - H[14C]O[18O]O- 1.500e-19 1.373e-19 -18.824 -18.862 -0.039 (0) - Ca[14C]O3 8.705e-20 8.719e-20 -19.060 -19.060 0.001 (0) - [14C]O[18O] 6.506e-20 6.517e-20 -19.187 -19.186 0.001 (0) - [14C]O3-2 4.466e-20 3.128e-20 -19.350 -19.505 -0.155 (0) - CaH[14C]O[18O]O+ 3.168e-21 2.906e-21 -20.499 -20.537 -0.037 (0) - CaH[14C]O2[18O]+ 3.168e-21 2.906e-21 -20.499 -20.537 -0.037 (0) - CaH[14C][18O]O2+ 3.168e-21 2.906e-21 -20.499 -20.537 -0.037 (0) - Ca[14C]O2[18O] 5.210e-22 5.219e-22 -21.283 -21.282 0.001 (0) - H[14C][18O]O[18O]- 2.993e-22 2.739e-22 -21.524 -21.562 -0.039 (0) - H[14C][18O]2O- 2.993e-22 2.739e-22 -21.524 -21.562 -0.039 (0) - H[14C]O[18O]2- 2.993e-22 2.739e-22 -21.524 -21.562 -0.039 (0) - [14C]O2[18O]-2 2.673e-22 1.872e-22 -21.573 -21.728 -0.155 (0) + O2 0.000e+00 0.000e+00 -66.292 -66.292 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.691 -68.691 0.001 (0) +[13C](-4) 7.154e-21 + [13C]H4 7.154e-21 7.165e-21 -20.145 -20.145 0.001 (0) +[13C](4) 6.518e-05 + H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.006e-32 + [14C]H4 1.006e-32 1.008e-32 -31.997 -31.997 0.001 (0) +[14C](4) 9.234e-17 + H[14C]O3- 7.459e-17 6.824e-17 -16.127 -16.166 -0.039 (0) + [14C]O2 1.552e-17 1.555e-17 -16.809 -16.808 0.001 (0) + CaH[14C]O3+ 1.575e-18 1.445e-18 -17.803 -17.840 -0.037 (0) + H[14C]O2[18O]- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) + H[14C]O[18O]O- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) + H[14C][18O]O2- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) + Ca[14C]O3 8.635e-20 8.649e-20 -19.064 -19.063 0.001 (0) + [14C]O[18O] 6.454e-20 6.465e-20 -19.190 -19.189 0.001 (0) + [14C]O3-2 4.430e-20 3.103e-20 -19.354 -19.508 -0.155 (0) + CaH[14C]O2[18O]+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0) + CaH[14C]O[18O]O+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0) + CaH[14C][18O]O2+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0) + Ca[14C]O2[18O] 5.169e-22 5.177e-22 -21.287 -21.286 0.001 (0) + H[14C]O[18O]2- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0) + H[14C][18O]2O- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0) + H[14C][18O]O[18O]- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0) + [14C]O2[18O]-2 2.651e-22 1.857e-22 -21.577 -21.731 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.382e-06 8.583e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.996 -66.995 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.997 -69.996 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.691 -68.691 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.692 -71.692 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.84 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -20.67 -23.53 -2.86 [13C]H4 - [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.70 -22.20 -1.50 [14C][18O]2 - [14C]H4(g) -32.52 -35.38 -2.86 [14C]H4 - [14C]O2(g) -15.34 -16.80 -1.47 [14C]O2 - [14C]O[18O](g) -17.72 -19.50 -1.79 [14C]O[18O] - [18O]2(g) -67.71 -70.00 -2.29 [18O]2 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.28 -20.14 -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) -20.70 -22.21 -1.50 [14C][18O]2 + [14C]H4(g) -29.14 -32.00 -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) -69.40 -71.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.01 -1.85 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.16 3.55 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.95 6.25 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.85 0.85 7.69 Ca[13C]O[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) -16.01 -8.31 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.80 -5.61 8.19 Ca[14C]O3 + 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) -18.72 -21.58 -2.86 CH4 + CH4(g) -15.33 -18.19 -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) -10.74 -13.89 -3.15 H2 + H2(g) -9.90 -13.05 -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) -61.70 -64.60 -2.89 O2 - O[18O](g) -64.40 -67.30 -2.89 O[18O] + O2(g) -63.40 -66.29 -2.89 O2 + O[18O](g) -66.10 -68.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -14472,12 +14383,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 58. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -14520,39 +14425,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.61e-06 5.61e-06 1.12e-02 - Ca[13C]O2[18O](s) 3.45e-08 3.45e-08 6.91e-05 - Ca[13C]O[18O]2(s) 7.09e-11 7.09e-11 1.42e-07 - Ca[13C][18O]3(s) 4.85e-14 4.85e-14 9.70e-11 - Ca[14C]O3(s) 7.27e-18 7.27e-18 1.45e-14 - Ca[14C]O2[18O](s) 4.47e-20 4.47e-20 8.95e-17 - Ca[14C]O[18O]2(s) 9.18e-23 9.18e-23 1.84e-19 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 7.21e-18 7.21e-18 1.44e-14 + Ca[14C]O2[18O](s) 4.44e-20 4.44e-20 8.88e-17 + Ca[14C]O[18O]2(s) 9.11e-23 9.11e-23 1.82e-19 + Ca[14C][18O]3(s) 6.23e-26 6.13e-26 1.25e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9893 permil - R(13C) 1.13781e-02 17.698 permil - R(14C) 1.46880e-14 1.2491 pmc - R(18O) H2O(l) 1.99519e-03 -4.9909 permil + R(18O) 1.99520e-03 -4.989 permil + R(13C) 1.11617e-02 -1.6506 permil + R(14C) 1.45672e-14 1.2388 pmc + R(18O) H2O(l) 1.99519e-03 -4.9905 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil - R(13C) CO2(aq) 1.12966e-02 10.415 permil - R(14C) CO2(aq) 1.44784e-14 1.2313 pmc + R(13C) CO2(aq) 1.10819e-02 -8.7953 permil + R(14C) CO2(aq) 1.43593e-14 1.2211 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil - R(18O) HCO3- 1.99519e-03 -4.9909 permil - R(13C) HCO3- 1.13949e-02 19.205 permil - R(14C) HCO3- 1.47314e-14 1.2528 pmc - R(18O) CO3-2 1.99519e-03 -4.9909 permil - R(13C) CO3-2 1.13786e-02 17.742 permil - R(14C) CO3-2 1.46891e-14 1.2492 pmc - R(13C) CH4(aq) 1.12966e-02 10.415 permil - R(14C) CH4(aq) 1.44784e-14 1.2313 pmc + R(18O) HCO3- 1.99519e-03 -4.9905 permil + R(13C) HCO3- 1.11783e-02 -0.17197 permil + R(14C) HCO3- 1.46102e-14 1.2425 pmc + R(18O) CO3-2 1.99519e-03 -4.9905 permil + R(13C) CO3-2 1.11622e-02 -1.6068 permil + R(14C) CO3-2 1.45683e-14 1.2389 pmc + R(13C) CH4(aq) 1.10819e-02 -8.7953 permil + R(14C) CH4(aq) 1.43593e-14 1.2211 pmc R(18O) Calcite 2.05263e-03 23.656 permil - R(13C) Calcite 1.14175e-02 21.224 permil - R(14C) Calcite 1.47898e-14 1.2578 pmc + R(13C) Calcite 1.12004e-02 1.8083 permil + R(14C) Calcite 1.46681e-14 1.2474 pmc --------------------------------Isotope Alphas--------------------------------- @@ -14563,14 +14468,14 @@ Calcite 5.00e-04 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-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 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 -1.6278e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5798e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.4425e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.3299e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.3267e-12 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 @@ -14579,142 +14484,142 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.839e-03 5.821e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.643e-05 6.624e-05 - [14C] 8.576e-17 8.551e-17 + [13C] 6.518e-05 6.499e-05 + [14C] 8.507e-17 8.482e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.849 Adjusted to redox equilibrium + pe = -2.143 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.451e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 51 (152 overall) + Iterations = 96 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.902e-20 - CH4 1.902e-20 1.905e-20 -19.721 -19.720 0.001 (0) -C(4) 5.839e-03 - HCO3- 4.702e-03 4.302e-03 -2.328 -2.366 -0.039 (0) - CO2 9.956e-04 9.972e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) - HCO[18O]O- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) +C(-4) 4.282e-18 + CH4 4.282e-18 4.289e-18 -17.368 -17.368 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.132e-06 1.038e-06 -5.946 -5.984 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.212e-08 6.222e-08 -7.207 -7.206 0.001 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) -H(0) 7.457e-14 - H2 3.729e-14 3.735e-14 -13.428 -13.428 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.889e-13 + H2 1.444e-13 1.447e-13 -12.840 -12.840 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.527 -65.526 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.926 -67.925 0.001 (0) -[13C](-4) 2.148e-22 - [13C]H4 2.148e-22 2.152e-22 -21.668 -21.667 0.001 (0) -[13C](4) 6.643e-05 - H[13C]O3- 5.358e-05 4.902e-05 -4.271 -4.310 -0.039 (0) - [13C]O2 1.125e-05 1.127e-05 -4.949 -4.948 0.001 (0) - CaH[13C]O3+ 1.132e-06 1.038e-06 -5.946 -5.984 -0.037 (0) - H[13C]O[18O]O- 1.069e-07 9.781e-08 -6.971 -7.010 -0.039 (0) - H[13C][18O]O2- 1.069e-07 9.781e-08 -6.971 -7.010 -0.039 (0) - H[13C]O2[18O]- 1.069e-07 9.781e-08 -6.971 -7.010 -0.039 (0) - Ca[13C]O3 6.212e-08 6.222e-08 -7.207 -7.206 0.001 (0) - [13C]O[18O] 4.677e-08 4.684e-08 -7.330 -7.329 0.001 (0) - [13C]O3-2 3.187e-08 2.232e-08 -7.497 -7.651 -0.155 (0) - CaH[13C]O2[18O]+ 2.258e-09 2.071e-09 -8.646 -8.684 -0.037 (0) - CaH[13C]O[18O]O+ 2.258e-09 2.071e-09 -8.646 -8.684 -0.037 (0) - CaH[13C][18O]O2+ 2.258e-09 2.071e-09 -8.646 -8.684 -0.037 (0) - Ca[13C]O2[18O] 3.718e-10 3.724e-10 -9.430 -9.429 0.001 (0) - H[13C][18O]O[18O]- 2.133e-10 1.951e-10 -9.671 -9.710 -0.039 (0) - H[13C]O[18O]2- 2.133e-10 1.951e-10 -9.671 -9.710 -0.039 (0) - H[13C][18O]2O- 2.133e-10 1.951e-10 -9.671 -9.710 -0.039 (0) - [13C]O2[18O]-2 1.907e-10 1.336e-10 -9.720 -9.874 -0.155 (0) -[14C](-4) 2.753e-34 - [14C]H4 2.753e-34 2.758e-34 -33.560 -33.559 0.001 (0) -[14C](4) 8.576e-17 - H[14C]O3- 6.927e-17 6.338e-17 -16.159 -16.198 -0.039 (0) - [14C]O2 1.441e-17 1.444e-17 -16.841 -16.840 0.001 (0) - CaH[14C]O3+ 1.463e-18 1.342e-18 -17.835 -17.872 -0.037 (0) - H[14C][18O]O2- 1.382e-19 1.264e-19 -18.859 -18.898 -0.039 (0) - H[14C]O2[18O]- 1.382e-19 1.264e-19 -18.859 -18.898 -0.039 (0) - H[14C]O[18O]O- 1.382e-19 1.264e-19 -18.859 -18.898 -0.039 (0) - Ca[14C]O3 8.019e-20 8.032e-20 -19.096 -19.095 0.001 (0) - [14C]O[18O] 5.994e-20 6.004e-20 -19.222 -19.222 0.001 (0) - [14C]O3-2 4.114e-20 2.882e-20 -19.386 -19.540 -0.155 (0) - CaH[14C]O[18O]O+ 2.919e-21 2.677e-21 -20.535 -20.572 -0.037 (0) - CaH[14C]O2[18O]+ 2.919e-21 2.677e-21 -20.535 -20.572 -0.037 (0) - CaH[14C][18O]O2+ 2.919e-21 2.677e-21 -20.535 -20.572 -0.037 (0) - Ca[14C]O2[18O] 4.800e-22 4.808e-22 -21.319 -21.318 0.001 (0) - H[14C][18O]2O- 2.758e-22 2.523e-22 -21.559 -21.598 -0.039 (0) - H[14C]O[18O]2- 2.758e-22 2.523e-22 -21.559 -21.598 -0.039 (0) - H[14C][18O]O[18O]- 2.758e-22 2.523e-22 -21.559 -21.598 -0.039 (0) - [14C]O2[18O]-2 2.462e-22 1.725e-22 -21.609 -21.763 -0.155 (0) + O2 0.000e+00 0.000e+00 -66.703 -66.702 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.102 -69.101 0.001 (0) +[13C](-4) 4.746e-20 + [13C]H4 4.746e-20 4.753e-20 -19.324 -19.323 0.001 (0) +[13C](4) 6.518e-05 + H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 6.149e-32 + [14C]H4 6.149e-32 6.159e-32 -31.211 -31.210 0.001 (0) +[14C](4) 8.507e-17 + H[14C]O3- 6.872e-17 6.287e-17 -16.163 -16.202 -0.039 (0) + [14C]O2 1.430e-17 1.432e-17 -16.845 -16.844 0.001 (0) + CaH[14C]O3+ 1.451e-18 1.331e-18 -17.838 -17.876 -0.037 (0) + H[14C]O2[18O]- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) + H[14C]O[18O]O- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) + H[14C][18O]O2- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) + Ca[14C]O3 7.955e-20 7.968e-20 -19.099 -19.099 0.001 (0) + [14C]O[18O] 5.946e-20 5.956e-20 -19.226 -19.225 0.001 (0) + [14C]O3-2 4.081e-20 2.859e-20 -19.389 -19.544 -0.155 (0) + CaH[14C]O2[18O]+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0) + CaH[14C]O[18O]O+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0) + CaH[14C][18O]O2+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0) + Ca[14C]O2[18O] 4.762e-22 4.769e-22 -21.322 -21.322 0.001 (0) + H[14C]O[18O]2- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0) + H[14C][18O]2O- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0) + H[14C][18O]O[18O]- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0) + [14C]O2[18O]-2 2.443e-22 1.711e-22 -21.612 -21.767 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.926 -67.925 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.927 -70.926 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.102 -69.101 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.103 -72.103 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -18.81 -21.67 -2.86 [13C]H4 - [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.46 -19.32 -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) -20.74 -22.24 -1.50 [14C][18O]2 - [14C]H4(g) -30.70 -33.56 -2.86 [14C]H4 - [14C]O2(g) -15.37 -16.84 -1.47 [14C]O2 - [14C]O[18O](g) -17.75 -19.54 -1.79 [14C]O[18O] - [18O]2(g) -68.64 -70.93 -2.29 [18O]2 + [14C]H4(g) -28.35 -31.21 -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) -69.81 -72.10 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.01 -1.85 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.16 3.55 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.95 6.25 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.85 0.85 7.69 Ca[13C]O[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 @@ -14723,14 +14628,14 @@ O(0) 0.000e+00 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) -16.86 -19.72 -2.86 CH4 + CH4(g) -14.51 -17.37 -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) -10.28 -13.43 -3.15 H2 + H2(g) -9.69 -12.84 -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) -62.63 -65.53 -2.89 O2 - O[18O](g) -65.33 -68.23 -2.89 O[18O] + O2(g) -63.81 -66.70 -2.89 O2 + O[18O](g) -66.51 -69.40 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -14802,39 +14707,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.60e-06 5.60e-06 1.12e-02 - Ca[13C]O2[18O](s) 3.45e-08 3.45e-08 6.90e-05 - Ca[13C]O[18O]2(s) 7.08e-11 7.08e-11 1.42e-07 - Ca[13C][18O]3(s) 4.84e-14 4.84e-14 9.69e-11 - Ca[14C]O3(s) 6.69e-18 6.69e-18 1.34e-14 - Ca[14C]O2[18O](s) 4.12e-20 4.12e-20 8.24e-17 - Ca[14C]O[18O]2(s) 8.46e-23 8.46e-23 1.69e-19 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 6.64e-18 6.64e-18 1.33e-14 + Ca[14C]O2[18O](s) 4.09e-20 4.09e-20 8.18e-17 + Ca[14C]O[18O]2(s) 8.39e-23 8.39e-23 1.68e-19 + Ca[14C][18O]3(s) 5.74e-26 5.64e-26 1.15e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9892 permil - R(13C) 1.13613e-02 16.199 permil - R(14C) 1.35308e-14 1.1507 pmc - R(18O) H2O(l) 1.99519e-03 -4.9907 permil + R(18O) 1.99520e-03 -4.9889 permil + R(13C) 1.11620e-02 -1.6299 permil + R(14C) 1.34197e-14 1.1412 pmc + R(18O) H2O(l) 1.99519e-03 -4.9904 permil R(18O) OH- 1.92123e-03 -41.878 permil - R(18O) H3O+ 2.04133e-03 18.017 permil - R(13C) CO2(aq) 1.12800e-02 8.9263 permil - R(14C) CO2(aq) 1.33377e-14 1.1343 pmc - R(18O) CO2(aq) 2.07916e-03 36.883 permil - R(18O) HCO3- 1.99519e-03 -4.9907 permil - R(13C) HCO3- 1.13781e-02 17.704 permil - R(14C) HCO3- 1.35707e-14 1.1541 pmc - R(18O) CO3-2 1.99519e-03 -4.9907 permil - R(13C) CO3-2 1.13618e-02 16.243 permil - R(14C) CO3-2 1.35318e-14 1.1508 pmc - R(13C) CH4(aq) 1.12800e-02 8.9263 permil - R(14C) CH4(aq) 1.33377e-14 1.1343 pmc + R(18O) H3O+ 2.04133e-03 18.018 permil + R(13C) CO2(aq) 1.10821e-02 -8.7748 permil + R(14C) CO2(aq) 1.32282e-14 1.125 pmc + R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) HCO3- 1.99519e-03 -4.9904 permil + R(13C) HCO3- 1.11785e-02 -0.15131 permil + R(14C) HCO3- 1.34593e-14 1.1446 pmc + R(18O) CO3-2 1.99519e-03 -4.9904 permil + R(13C) CO3-2 1.11625e-02 -1.5862 permil + R(14C) CO3-2 1.34207e-14 1.1413 pmc + R(13C) CH4(aq) 1.10821e-02 -8.7748 permil + R(14C) CH4(aq) 1.32282e-14 1.125 pmc R(18O) Calcite 2.05263e-03 23.656 permil - R(13C) Calcite 1.14007e-02 19.72 permil - R(14C) Calcite 1.36246e-14 1.1587 pmc + R(13C) Calcite 1.12006e-02 1.829 permil + R(14C) Calcite 1.35127e-14 1.1491 pmc --------------------------------Isotope Alphas--------------------------------- @@ -14845,14 +14750,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 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 -1.6355e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6852e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 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 @@ -14861,158 +14766,158 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.839e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.633e-05 6.614e-05 - [14C] 7.900e-17 7.877e-17 + [13C] 6.518e-05 6.499e-05 + [14C] 7.837e-17 7.814e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.985 Adjusted to redox equilibrium + pe = -2.193 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.451e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 48 (149 overall) + Iterations = 113 (214 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.355e-19 - CH4 2.355e-19 2.359e-19 -18.628 -18.627 0.001 (0) -C(4) 5.839e-03 - HCO3- 4.702e-03 4.302e-03 -2.328 -2.366 -0.039 (0) - CO2 9.956e-04 9.972e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) - HC[18O]O2- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) +C(-4) 1.078e-17 + CH4 1.078e-17 1.080e-17 -16.967 -16.967 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.130e-06 1.036e-06 -5.947 -5.984 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.203e-08 6.213e-08 -7.207 -7.207 0.001 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) -H(0) 1.399e-13 - H2 6.995e-14 7.006e-14 -13.155 -13.155 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.639e-13 + H2 1.819e-13 1.822e-13 -12.740 -12.739 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.073 -66.073 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.472 -68.472 0.001 (0) -[13C](-4) 2.657e-21 - [13C]H4 2.657e-21 2.661e-21 -20.576 -20.575 0.001 (0) -[13C](4) 6.633e-05 - H[13C]O3- 5.351e-05 4.895e-05 -4.272 -4.310 -0.039 (0) - [13C]O2 1.123e-05 1.125e-05 -4.950 -4.949 0.001 (0) - CaH[13C]O3+ 1.130e-06 1.036e-06 -5.947 -5.984 -0.037 (0) - H[13C][18O]O2- 1.068e-07 9.767e-08 -6.972 -7.010 -0.039 (0) - H[13C]O2[18O]- 1.068e-07 9.767e-08 -6.972 -7.010 -0.039 (0) - H[13C]O[18O]O- 1.068e-07 9.767e-08 -6.972 -7.010 -0.039 (0) - Ca[13C]O3 6.203e-08 6.213e-08 -7.207 -7.207 0.001 (0) - [13C]O[18O] 4.670e-08 4.678e-08 -7.331 -7.330 0.001 (0) - [13C]O3-2 3.182e-08 2.229e-08 -7.497 -7.652 -0.155 (0) - CaH[13C]O[18O]O+ 2.254e-09 2.068e-09 -8.647 -8.684 -0.037 (0) - CaH[13C][18O]O2+ 2.254e-09 2.068e-09 -8.647 -8.684 -0.037 (0) - CaH[13C]O2[18O]+ 2.254e-09 2.068e-09 -8.647 -8.684 -0.037 (0) - Ca[13C]O2[18O] 3.713e-10 3.719e-10 -9.430 -9.430 0.001 (0) - H[13C][18O]O[18O]- 2.130e-10 1.949e-10 -9.672 -9.710 -0.039 (0) - H[13C]O[18O]2- 2.130e-10 1.949e-10 -9.672 -9.710 -0.039 (0) - H[13C][18O]2O- 2.130e-10 1.949e-10 -9.672 -9.710 -0.039 (0) - [13C]O2[18O]-2 1.905e-10 1.334e-10 -9.720 -9.875 -0.155 (0) -[14C](-4) 3.141e-33 - [14C]H4 3.141e-33 3.147e-33 -32.503 -32.502 0.001 (0) -[14C](4) 7.900e-17 - H[14C]O3- 6.382e-17 5.838e-17 -16.195 -16.234 -0.039 (0) - [14C]O2 1.328e-17 1.330e-17 -16.877 -16.876 0.001 (0) - CaH[14C]O3+ 1.348e-18 1.236e-18 -17.870 -17.908 -0.037 (0) - H[14C][18O]O2- 1.273e-19 1.165e-19 -18.895 -18.934 -0.039 (0) - H[14C]O2[18O]- 1.273e-19 1.165e-19 -18.895 -18.934 -0.039 (0) - H[14C]O[18O]O- 1.273e-19 1.165e-19 -18.895 -18.934 -0.039 (0) - Ca[14C]O3 7.388e-20 7.400e-20 -19.131 -19.131 0.001 (0) - [14C]O[18O] 5.522e-20 5.531e-20 -19.258 -19.257 0.001 (0) - [14C]O3-2 3.790e-20 2.655e-20 -19.421 -19.576 -0.155 (0) - CaH[14C]O[18O]O+ 2.689e-21 2.466e-21 -20.570 -20.608 -0.037 (0) - CaH[14C]O2[18O]+ 2.689e-21 2.466e-21 -20.570 -20.608 -0.037 (0) - CaH[14C][18O]O2+ 2.689e-21 2.466e-21 -20.570 -20.608 -0.037 (0) - Ca[14C]O2[18O] 4.422e-22 4.429e-22 -21.354 -21.354 0.001 (0) - H[14C]O[18O]2- 2.540e-22 2.324e-22 -21.595 -21.634 -0.039 (0) - H[14C][18O]O[18O]- 2.540e-22 2.324e-22 -21.595 -21.634 -0.039 (0) - H[14C][18O]2O- 2.540e-22 2.324e-22 -21.595 -21.634 -0.039 (0) - [14C]O2[18O]-2 2.268e-22 1.589e-22 -21.644 -21.799 -0.155 (0) + O2 0.000e+00 0.000e+00 -66.904 -66.903 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.303 -69.302 0.001 (0) +[13C](-4) 1.195e-19 + [13C]H4 1.195e-19 1.197e-19 -18.923 -18.922 0.001 (0) +[13C](4) 6.518e-05 + H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.426e-31 + [14C]H4 1.426e-31 1.428e-31 -30.846 -30.845 0.001 (0) +[14C](4) 7.837e-17 + H[14C]O3- 6.330e-17 5.792e-17 -16.199 -16.237 -0.039 (0) + [14C]O2 1.317e-17 1.319e-17 -16.880 -16.880 0.001 (0) + CaH[14C]O3+ 1.337e-18 1.226e-18 -17.874 -17.911 -0.037 (0) + H[14C]O2[18O]- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) + H[14C]O[18O]O- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) + H[14C][18O]O2- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) + Ca[14C]O3 7.328e-20 7.340e-20 -19.135 -19.134 0.001 (0) + [14C]O[18O] 5.478e-20 5.487e-20 -19.261 -19.261 0.001 (0) + [14C]O3-2 3.759e-20 2.634e-20 -19.425 -19.579 -0.155 (0) + CaH[14C]O2[18O]+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0) + CaH[14C]O[18O]O+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0) + CaH[14C][18O]O2+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0) + Ca[14C]O2[18O] 4.386e-22 4.394e-22 -21.358 -21.357 0.001 (0) + H[14C]O[18O]2- 2.520e-22 2.306e-22 -21.599 -21.637 -0.039 (0) + H[14C][18O]2O- 2.520e-22 2.306e-22 -21.599 -21.637 -0.039 (0) + H[14C][18O]O[18O]- 2.520e-22 2.306e-22 -21.599 -21.637 -0.039 (0) + [14C]O2[18O]-2 2.250e-22 1.576e-22 -21.648 -21.802 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.382e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.472 -68.472 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.473 -71.473 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.303 -69.302 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.304 -72.303 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -17.71 -20.57 -2.86 [13C]H4 - [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.77 -22.28 -1.50 [14C][18O]2 - [14C]H4(g) -29.64 -32.50 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.06 -18.92 -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) -20.78 -22.28 -1.50 [14C][18O]2 + [14C]H4(g) -27.99 -30.85 -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) -69.18 -71.47 -2.29 [18O]2 + [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) -10.01 -1.85 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.16 3.55 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.95 6.25 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.85 0.85 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.94 -13.78 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.08 -8.38 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.87 -5.68 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.77 -11.08 7.69 Ca[14C]O[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) -15.77 -18.63 -2.86 CH4 + CH4(g) -14.11 -16.97 -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) -10.00 -13.15 -3.15 H2 + 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) -63.18 -66.07 -2.89 O2 - O[18O](g) -65.88 -68.77 -2.89 O[18O] + O2(g) -64.01 -66.90 -2.89 O2 + O[18O](g) -66.71 -69.60 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15036,6 +14941,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 60. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -15078,39 +14989,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.59e-06 5.59e-06 1.12e-02 - Ca[13C]O2[18O](s) 3.44e-08 3.44e-08 6.89e-05 - Ca[13C]O[18O]2(s) 7.07e-11 7.07e-11 1.41e-07 - Ca[13C][18O]3(s) 4.84e-14 4.84e-14 9.68e-11 - Ca[14C]O3(s) 6.17e-18 6.17e-18 1.23e-14 - Ca[14C]O2[18O](s) 3.80e-20 3.80e-20 7.60e-17 - Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 6.12e-18 6.12e-18 1.22e-14 + Ca[14C]O2[18O](s) 3.77e-20 3.77e-20 7.53e-17 + Ca[14C]O[18O]2(s) 7.73e-23 7.73e-23 1.55e-19 + Ca[14C][18O]3(s) 5.29e-26 5.19e-26 1.06e-22 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9891 permil - R(13C) 1.13459e-02 14.818 permil - R(14C) 1.24648e-14 1.06 pmc - R(18O) H2O(l) 1.99519e-03 -4.9906 permil + R(18O) 1.99520e-03 -4.9887 permil + R(13C) 1.11622e-02 -1.6109 permil + R(14C) 1.23626e-14 1.0513 pmc + R(18O) H2O(l) 1.99519e-03 -4.9902 permil R(18O) OH- 1.92123e-03 -41.878 permil - R(18O) H3O+ 2.04133e-03 18.017 permil - R(13C) CO2(aq) 1.12647e-02 7.5551 permil - R(14C) CO2(aq) 1.22869e-14 1.0449 pmc - R(18O) CO2(aq) 2.07916e-03 36.883 permil - R(18O) HCO3- 1.99519e-03 -4.9906 permil - R(13C) HCO3- 1.13627e-02 16.321 permil - R(14C) HCO3- 1.25016e-14 1.0632 pmc - R(18O) CO3-2 1.99519e-03 -4.9906 permil - R(13C) CO3-2 1.13464e-02 14.862 permil - R(14C) CO3-2 1.24657e-14 1.0601 pmc - R(13C) CH4(aq) 1.12647e-02 7.5551 permil - R(14C) CH4(aq) 1.22869e-14 1.0449 pmc - R(18O) Calcite 2.05263e-03 23.656 permil - R(13C) Calcite 1.13852e-02 18.334 permil - R(14C) Calcite 1.25510e-14 1.0674 pmc + R(18O) H3O+ 2.04133e-03 18.018 permil + R(13C) CO2(aq) 1.10823e-02 -8.756 permil + R(14C) CO2(aq) 1.21861e-14 1.0363 pmc + R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) HCO3- 1.99519e-03 -4.9902 permil + R(13C) HCO3- 1.11787e-02 -0.13228 permil + R(14C) HCO3- 1.23991e-14 1.0544 pmc + R(18O) CO3-2 1.99519e-03 -4.9902 permil + R(13C) CO3-2 1.11627e-02 -1.5672 permil + R(14C) CO3-2 1.23635e-14 1.0514 pmc + R(13C) CH4(aq) 1.10823e-02 -8.756 permil + R(14C) CH4(aq) 1.21861e-14 1.0363 pmc + R(18O) Calcite 2.05264e-03 23.656 permil + R(13C) Calcite 1.12009e-02 1.8481 permil + R(14C) Calcite 1.24483e-14 1.0586 pmc --------------------------------Isotope Alphas--------------------------------- @@ -15121,159 +15032,159 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 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 -1.6618e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7426e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.7748e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.4409e-12 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 21.269 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.839e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.625e-05 6.605e-05 - [14C] 7.278e-17 7.257e-17 + [13C] 6.518e-05 6.499e-05 + [14C] 7.219e-17 7.198e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.708 Adjusted to redox equilibrium + pe = -2.201 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.451e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 44 + Iterations = 128 (229 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.432e-21 - CH4 1.432e-21 1.435e-21 -20.844 -20.843 0.001 (0) -C(4) 5.839e-03 - HCO3- 4.703e-03 4.302e-03 -2.328 -2.366 -0.039 (0) - CO2 9.956e-04 9.972e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) - HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) +C(-4) 1.246e-17 + CH4 1.246e-17 1.248e-17 -16.905 -16.904 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.930e-05 9.109e-05 -4.003 -4.041 -0.037 (0) - CaCO3 5.459e-06 5.468e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.128e-06 1.035e-06 -5.948 -5.985 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.195e-08 6.205e-08 -7.208 -7.207 0.001 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) -H(0) 3.907e-14 - H2 1.953e-14 1.956e-14 -13.709 -13.709 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.772e-13 + H2 1.886e-13 1.889e-13 -12.724 -12.724 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.965 -64.965 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.364 -67.364 0.001 (0) -[13C](-4) 1.613e-23 - [13C]H4 1.613e-23 1.616e-23 -22.792 -22.792 0.001 (0) -[13C](4) 6.625e-05 - H[13C]O3- 5.343e-05 4.888e-05 -4.272 -4.311 -0.039 (0) - [13C]O2 1.122e-05 1.123e-05 -4.950 -4.949 0.001 (0) - CaH[13C]O3+ 1.128e-06 1.035e-06 -5.948 -5.985 -0.037 (0) - H[13C]O2[18O]- 1.066e-07 9.753e-08 -6.972 -7.011 -0.039 (0) - H[13C]O[18O]O- 1.066e-07 9.753e-08 -6.972 -7.011 -0.039 (0) - H[13C][18O]O2- 1.066e-07 9.753e-08 -6.972 -7.011 -0.039 (0) - Ca[13C]O3 6.195e-08 6.205e-08 -7.208 -7.207 0.001 (0) - [13C]O[18O] 4.664e-08 4.671e-08 -7.331 -7.331 0.001 (0) - [13C]O3-2 3.178e-08 2.226e-08 -7.498 -7.652 -0.155 (0) - CaH[13C][18O]O2+ 2.251e-09 2.065e-09 -8.648 -8.685 -0.037 (0) - CaH[13C]O2[18O]+ 2.251e-09 2.065e-09 -8.648 -8.685 -0.037 (0) - CaH[13C]O[18O]O+ 2.251e-09 2.065e-09 -8.648 -8.685 -0.037 (0) - Ca[13C]O2[18O] 3.708e-10 3.714e-10 -9.431 -9.430 0.001 (0) - H[13C][18O]O[18O]- 2.127e-10 1.946e-10 -9.672 -9.711 -0.039 (0) - H[13C]O[18O]2- 2.127e-10 1.946e-10 -9.672 -9.711 -0.039 (0) - H[13C][18O]2O- 2.127e-10 1.946e-10 -9.672 -9.711 -0.039 (0) - [13C]O2[18O]-2 1.902e-10 1.332e-10 -9.721 -9.875 -0.155 (0) -[14C](-4) 1.760e-35 - [14C]H4 1.760e-35 1.763e-35 -34.755 -34.754 0.001 (0) -[14C](4) 7.278e-17 - H[14C]O3- 5.879e-17 5.378e-17 -16.231 -16.269 -0.039 (0) - [14C]O2 1.223e-17 1.225e-17 -16.912 -16.912 0.001 (0) - CaH[14C]O3+ 1.241e-18 1.139e-18 -17.906 -17.944 -0.037 (0) - H[14C][18O]O2- 1.173e-19 1.073e-19 -18.931 -18.969 -0.039 (0) - H[14C]O2[18O]- 1.173e-19 1.073e-19 -18.931 -18.969 -0.039 (0) - H[14C]O[18O]O- 1.173e-19 1.073e-19 -18.931 -18.969 -0.039 (0) - Ca[14C]O3 6.806e-20 6.817e-20 -19.167 -19.166 0.001 (0) - [14C]O[18O] 5.087e-20 5.095e-20 -19.294 -19.293 0.001 (0) - [14C]O3-2 3.491e-20 2.446e-20 -19.457 -19.612 -0.155 (0) - CaH[14C]O[18O]O+ 2.477e-21 2.272e-21 -20.606 -20.644 -0.037 (0) - CaH[14C]O2[18O]+ 2.477e-21 2.272e-21 -20.606 -20.644 -0.037 (0) - CaH[14C][18O]O2+ 2.477e-21 2.272e-21 -20.606 -20.644 -0.037 (0) - Ca[14C]O2[18O] 4.074e-22 4.080e-22 -21.390 -21.389 0.001 (0) - H[14C][18O]O[18O]- 2.340e-22 2.141e-22 -21.631 -21.669 -0.039 (0) - H[14C][18O]2O- 2.340e-22 2.141e-22 -21.631 -21.669 -0.039 (0) - H[14C]O[18O]2- 2.340e-22 2.141e-22 -21.631 -21.669 -0.039 (0) - [14C]O2[18O]-2 2.090e-22 1.464e-22 -21.680 -21.834 -0.155 (0) + O2 0.000e+00 0.000e+00 -66.935 -66.934 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.334 -69.333 0.001 (0) +[13C](-4) 1.381e-19 + [13C]H4 1.381e-19 1.383e-19 -18.860 -18.859 0.001 (0) +[13C](4) 6.518e-05 + H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.518e-31 + [14C]H4 1.518e-31 1.521e-31 -30.819 -30.818 0.001 (0) +[14C](4) 7.219e-17 + H[14C]O3- 5.832e-17 5.335e-17 -16.234 -16.273 -0.039 (0) + [14C]O2 1.213e-17 1.215e-17 -16.916 -16.915 0.001 (0) + CaH[14C]O3+ 1.231e-18 1.130e-18 -17.910 -17.947 -0.037 (0) + H[14C]O2[18O]- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) + H[14C]O[18O]O- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) + H[14C][18O]O2- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) + Ca[14C]O3 6.751e-20 6.762e-20 -19.171 -19.170 0.001 (0) + [14C]O[18O] 5.046e-20 5.054e-20 -19.297 -19.296 0.001 (0) + [14C]O3-2 3.463e-20 2.426e-20 -19.461 -19.615 -0.155 (0) + CaH[14C]O2[18O]+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0) + CaH[14C]O[18O]O+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0) + CaH[14C][18O]O2+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0) + Ca[14C]O2[18O] 4.041e-22 4.048e-22 -21.394 -21.393 0.001 (0) + H[14C]O[18O]2- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0) + H[14C][18O]2O- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0) + H[14C][18O]O[18O]- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0) + [14C]O2[18O]-2 2.073e-22 1.452e-22 -21.683 -21.838 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.817e-07 -6.703 -6.741 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.364 -67.364 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.365 -70.365 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.334 -69.333 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.335 -72.334 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -19.93 -22.79 -2.86 [13C]H4 - [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.81 -22.31 -1.50 [14C][18O]2 - [14C]H4(g) -31.89 -34.75 -2.86 [14C]H4 - [14C]O2(g) -15.44 -16.91 -1.47 [14C]O2 - [14C]O[18O](g) -17.82 -19.61 -1.79 [14C]O[18O] - [18O]2(g) -68.07 -70.36 -2.29 [18O]2 + [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) -20.81 -22.32 -1.50 [14C][18O]2 + [14C]H4(g) -27.96 -30.82 -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) -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) -10.01 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.16 3.55 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.95 6.25 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.97 -13.82 8.15 Ca[14C][18O]3 + 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 @@ -15281,14 +15192,14 @@ O(0) 0.000e+00 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) -17.98 -20.84 -2.86 CH4 + 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) -10.56 -13.71 -3.15 H2 + 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) -62.07 -64.96 -2.89 O2 - O[18O](g) -64.77 -67.66 -2.89 O[18O] + O2(g) -64.04 -66.93 -2.89 O2 + O[18O](g) -66.74 -69.63 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15360,39 +15271,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.59e-06 5.59e-06 1.12e-02 - Ca[13C]O2[18O](s) 3.44e-08 3.44e-08 6.88e-05 - Ca[13C]O[18O]2(s) 7.06e-11 7.06e-11 1.41e-07 - Ca[13C][18O]3(s) 4.83e-14 4.83e-14 9.66e-11 - Ca[14C]O3(s) 5.68e-18 5.68e-18 1.14e-14 - Ca[14C]O2[18O](s) 3.50e-20 3.50e-20 7.00e-17 - Ca[14C]O[18O]2(s) 1.00e-27 0.00e+00 2.00e-24 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 5.64e-18 5.64e-18 1.13e-14 + Ca[14C]O2[18O](s) 3.47e-20 3.47e-20 6.94e-17 + Ca[14C]O[18O]2(s) 7.12e-23 7.12e-23 1.42e-19 + Ca[14C][18O]3(s) 4.87e-26 4.77e-26 9.75e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9889 permil - R(13C) 1.13316e-02 13.545 permil - R(14C) 1.14827e-14 0.97652 pmc - R(18O) H2O(l) 1.99519e-03 -4.9904 permil - R(18O) OH- 1.92123e-03 -41.878 permil - R(18O) H3O+ 2.04133e-03 18.017 permil - R(13C) CO2(aq) 1.12505e-02 6.2915 permil - R(14C) CO2(aq) 1.13188e-14 0.96258 pmc + R(18O) 1.99520e-03 -4.9886 permil + R(13C) 1.11624e-02 -1.5934 permil + R(14C) 1.13888e-14 0.96852 pmc + R(18O) H2O(l) 1.99519e-03 -4.9901 permil + R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) H3O+ 2.04133e-03 18.018 permil + R(13C) CO2(aq) 1.10825e-02 -8.7386 permil + R(14C) CO2(aq) 1.12262e-14 0.9547 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil - R(18O) HCO3- 1.99519e-03 -4.9904 permil - R(13C) HCO3- 1.13484e-02 15.046 permil - R(14C) HCO3- 1.15166e-14 0.9794 pmc - R(18O) CO3-2 1.99519e-03 -4.9904 permil - R(13C) CO3-2 1.13321e-02 13.589 permil - R(14C) CO3-2 1.14836e-14 0.97659 pmc - R(13C) CH4(aq) 1.12505e-02 6.2915 permil - R(14C) CH4(aq) 1.13188e-14 0.96258 pmc - R(18O) Calcite 2.05263e-03 23.656 permil - R(13C) Calcite 1.13709e-02 17.057 permil - R(14C) Calcite 1.15622e-14 0.98327 pmc + R(18O) HCO3- 1.99519e-03 -4.9901 permil + R(13C) HCO3- 1.11789e-02 -0.11474 permil + R(14C) HCO3- 1.14224e-14 0.97139 pmc + R(18O) CO3-2 1.99519e-03 -4.9901 permil + R(13C) CO3-2 1.11629e-02 -1.5497 permil + R(14C) CO3-2 1.13896e-14 0.9686 pmc + R(13C) CH4(aq) 1.10825e-02 -8.7386 permil + R(14C) CH4(aq) 1.12262e-14 0.9547 pmc + R(18O) Calcite 2.05264e-03 23.656 permil + R(13C) Calcite 1.12011e-02 1.8657 permil + R(14C) Calcite 1.14677e-14 0.97524 pmc --------------------------------Isotope Alphas--------------------------------- @@ -15403,174 +15314,174 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 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 -1.507e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5726e-09 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-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-12 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 21.269 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.839e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.616e-05 6.597e-05 - [14C] 6.705e-17 6.685e-17 + [13C] 6.519e-05 6.500e-05 + [14C] 6.651e-17 6.631e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.830 Adjusted to redox equilibrium + pe = -2.198 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.451e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 117 (218 overall) + Iterations = 97 (198 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.354e-20 - CH4 1.354e-20 1.356e-20 -19.868 -19.868 0.001 (0) -C(4) 5.839e-03 - HCO3- 4.703e-03 4.302e-03 -2.328 -2.366 -0.039 (0) - CO2 9.956e-04 9.973e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.930e-05 9.110e-05 -4.003 -4.041 -0.037 (0) - HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) +C(-4) 1.184e-17 + CH4 1.184e-17 1.185e-17 -16.927 -16.926 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.930e-05 9.110e-05 -4.003 -4.041 -0.037 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.127e-06 1.034e-06 -5.948 -5.986 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.187e-08 6.197e-08 -7.209 -7.208 0.001 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) -H(0) 6.850e-14 - H2 3.425e-14 3.431e-14 -13.465 -13.465 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.724e-13 + H2 1.862e-13 1.865e-13 -12.730 -12.729 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.453 -65.453 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.852 -67.852 0.001 (0) -[13C](-4) 1.523e-22 - [13C]H4 1.523e-22 1.526e-22 -21.817 -21.816 0.001 (0) -[13C](4) 6.616e-05 - H[13C]O3- 5.337e-05 4.882e-05 -4.273 -4.311 -0.039 (0) - [13C]O2 1.120e-05 1.122e-05 -4.951 -4.950 0.001 (0) - CaH[13C]O3+ 1.127e-06 1.034e-06 -5.948 -5.986 -0.037 (0) - H[13C]O[18O]O- 1.065e-07 9.741e-08 -6.973 -7.011 -0.039 (0) - H[13C][18O]O2- 1.065e-07 9.741e-08 -6.973 -7.011 -0.039 (0) - H[13C]O2[18O]- 1.065e-07 9.741e-08 -6.973 -7.011 -0.039 (0) - Ca[13C]O3 6.187e-08 6.197e-08 -7.209 -7.208 0.001 (0) - [13C]O[18O] 4.658e-08 4.666e-08 -7.332 -7.331 0.001 (0) - [13C]O3-2 3.174e-08 2.223e-08 -7.498 -7.653 -0.155 (0) - CaH[13C]O2[18O]+ 2.248e-09 2.063e-09 -8.648 -8.686 -0.037 (0) - CaH[13C]O[18O]O+ 2.248e-09 2.063e-09 -8.648 -8.686 -0.037 (0) - CaH[13C][18O]O2+ 2.248e-09 2.063e-09 -8.648 -8.686 -0.037 (0) - Ca[13C]O2[18O] 3.703e-10 3.709e-10 -9.431 -9.431 0.001 (0) - H[13C][18O]O[18O]- 2.124e-10 1.944e-10 -9.673 -9.711 -0.039 (0) - H[13C]O[18O]2- 2.124e-10 1.944e-10 -9.673 -9.711 -0.039 (0) - H[13C][18O]2O- 2.124e-10 1.944e-10 -9.673 -9.711 -0.039 (0) - [13C]O2[18O]-2 1.900e-10 1.331e-10 -9.721 -9.876 -0.155 (0) -[14C](-4) 1.533e-34 - [14C]H4 1.533e-34 1.535e-34 -33.815 -33.814 0.001 (0) -[14C](4) 6.705e-17 - H[14C]O3- 5.416e-17 4.955e-17 -16.266 -16.305 -0.039 (0) - [14C]O2 1.127e-17 1.129e-17 -16.948 -16.947 0.001 (0) - CaH[14C]O3+ 1.144e-18 1.049e-18 -17.942 -17.979 -0.037 (0) - H[14C][18O]O2- 1.081e-19 9.886e-20 -18.966 -19.005 -0.039 (0) - H[14C]O2[18O]- 1.081e-19 9.886e-20 -18.966 -19.005 -0.039 (0) - H[14C]O[18O]O- 1.081e-19 9.886e-20 -18.966 -19.005 -0.039 (0) - Ca[14C]O3 6.270e-20 6.280e-20 -19.203 -19.202 0.001 (0) - [14C]O[18O] 4.686e-20 4.694e-20 -19.329 -19.328 0.001 (0) - [14C]O3-2 3.216e-20 2.253e-20 -19.493 -19.647 -0.155 (0) - CaH[14C]O[18O]O+ 2.282e-21 2.093e-21 -20.642 -20.679 -0.037 (0) - CaH[14C]O2[18O]+ 2.282e-21 2.093e-21 -20.642 -20.679 -0.037 (0) - CaH[14C][18O]O2+ 2.282e-21 2.093e-21 -20.642 -20.679 -0.037 (0) - Ca[14C]O2[18O] 3.753e-22 3.759e-22 -21.426 -21.425 0.001 (0) - H[14C][18O]2O- 2.156e-22 1.972e-22 -21.666 -21.705 -0.039 (0) - H[14C]O[18O]2- 2.156e-22 1.972e-22 -21.666 -21.705 -0.039 (0) - H[14C][18O]O[18O]- 2.156e-22 1.972e-22 -21.666 -21.705 -0.039 (0) - [14C]O2[18O]-2 1.925e-22 1.349e-22 -21.716 -21.870 -0.155 (0) + O2 0.000e+00 0.000e+00 -66.924 -66.923 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.323 -69.322 0.001 (0) +[13C](-4) 1.312e-19 + [13C]H4 1.312e-19 1.314e-19 -18.882 -18.881 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.329e-31 + [14C]H4 1.329e-31 1.331e-31 -30.877 -30.876 0.001 (0) +[14C](4) 6.651e-17 + H[14C]O3- 5.372e-17 4.915e-17 -16.270 -16.308 -0.039 (0) + [14C]O2 1.118e-17 1.120e-17 -16.952 -16.951 0.001 (0) + CaH[14C]O3+ 1.134e-18 1.041e-18 -17.945 -17.983 -0.037 (0) + H[14C]O2[18O]- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) + H[14C]O[18O]O- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) + H[14C][18O]O2- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) + Ca[14C]O3 6.219e-20 6.230e-20 -19.206 -19.206 0.001 (0) + [14C]O[18O] 4.649e-20 4.656e-20 -19.333 -19.332 0.001 (0) + [14C]O3-2 3.190e-20 2.235e-20 -19.496 -19.651 -0.155 (0) + CaH[14C]O2[18O]+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0) + CaH[14C]O[18O]O+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0) + CaH[14C][18O]O2+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0) + Ca[14C]O2[18O] 3.723e-22 3.729e-22 -21.429 -21.428 0.001 (0) + H[14C]O[18O]2- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0) + H[14C][18O]2O- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0) + H[14C][18O]O[18O]- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0) + [14C]O2[18O]-2 1.910e-22 1.338e-22 -21.719 -21.874 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.852 -67.852 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.853 -70.853 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.323 -69.322 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.324 -72.323 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -18.96 -21.82 -2.86 [13C]H4 - [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.84 -22.35 -1.50 [14C][18O]2 - [14C]H4(g) -30.95 -33.81 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.02 -18.88 -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) -20.85 -22.35 -1.50 [14C][18O]2 + [14C]H4(g) -28.02 -30.88 -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) -68.56 -70.85 -2.29 [18O]2 + [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) -10.01 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.16 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.95 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.01 -13.85 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.16 -8.45 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.94 -5.75 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.84 -11.15 7.69 Ca[14C]O[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) -17.01 -19.87 -2.86 CH4 + 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) -10.31 -13.46 -3.15 H2 + 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) -62.56 -65.45 -2.89 O2 - O[18O](g) -65.26 -68.15 -2.89 O[18O] + O2(g) -64.03 -66.92 -2.89 O2 + O[18O](g) -66.73 -69.62 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15594,12 +15505,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 62. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -15642,39 +15547,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.58e-06 5.58e-06 1.12e-02 - Ca[13C]O2[18O](s) 3.44e-08 3.44e-08 6.87e-05 - Ca[13C]O[18O]2(s) 7.05e-11 7.05e-11 1.41e-07 - Ca[13C][18O]3(s) 4.83e-14 4.83e-14 9.65e-11 - Ca[14C]O3(s) 5.23e-18 5.23e-18 1.05e-14 - Ca[14C]O2[18O](s) 3.22e-20 3.22e-20 6.45e-17 - Ca[14C]O[18O]2(s) 6.62e-23 6.62e-23 1.32e-19 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 5.19e-18 5.19e-18 1.04e-14 + Ca[14C]O2[18O](s) 3.20e-20 3.20e-20 6.39e-17 + Ca[14C]O[18O]2(s) 6.56e-23 6.56e-23 1.31e-19 + Ca[14C][18O]3(s) 4.49e-26 4.39e-26 8.98e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9888 permil - R(13C) 1.13185e-02 12.372 permil - R(14C) 1.05781e-14 0.89958 pmc - R(18O) H2O(l) 1.99519e-03 -4.9903 permil - R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) 1.99520e-03 -4.9885 permil + R(13C) 1.11626e-02 -1.5773 permil + R(14C) 1.04916e-14 0.89223 pmc + R(18O) H2O(l) 1.99519e-03 -4.99 permil + R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil - R(13C) CO2(aq) 1.12375e-02 5.1272 permil - R(14C) CO2(aq) 1.04271e-14 0.88674 pmc + R(13C) CO2(aq) 1.10827e-02 -8.7226 permil + R(14C) CO2(aq) 1.03419e-14 0.8795 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil - R(18O) HCO3- 1.99519e-03 -4.9903 permil - R(13C) HCO3- 1.13353e-02 13.872 permil - R(14C) HCO3- 1.06093e-14 0.90224 pmc - R(18O) CO3-2 1.99519e-03 -4.9903 permil - R(13C) CO3-2 1.13190e-02 12.417 permil - R(14C) CO3-2 1.05789e-14 0.89965 pmc - R(13C) CH4(aq) 1.12375e-02 5.1272 permil - R(14C) CH4(aq) 1.04271e-14 0.88674 pmc + R(18O) HCO3- 1.99519e-03 -4.99 permil + R(13C) HCO3- 1.11791e-02 -0.098584 permil + R(14C) HCO3- 1.05226e-14 0.89487 pmc + R(18O) CO3-2 1.99519e-03 -4.99 permil + R(13C) CO3-2 1.11631e-02 -1.5335 permil + R(14C) CO3-2 1.04925e-14 0.8923 pmc + R(13C) CH4(aq) 1.10827e-02 -8.7226 permil + R(14C) CH4(aq) 1.03419e-14 0.8795 pmc R(18O) Calcite 2.05264e-03 23.656 permil - R(13C) Calcite 1.13577e-02 15.88 permil - R(14C) Calcite 1.06514e-14 0.90582 pmc + R(13C) Calcite 1.12012e-02 1.8819 permil + R(14C) Calcite 1.05644e-14 0.89842 pmc --------------------------------Isotope Alphas--------------------------------- @@ -15685,14 +15590,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 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 -1.8137e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.623e-09 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 -2.3315e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.3283e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.521e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.1038e-12 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 @@ -15701,143 +15606,143 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.839e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.609e-05 6.589e-05 - [14C] 6.176e-17 6.158e-17 + [13C] 6.519e-05 6.500e-05 + [14C] 6.127e-17 6.109e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.858 Adjusted to redox equilibrium + pe = -2.200 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 (130 overall) + Iterations = 77 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.244e-20 - CH4 2.244e-20 2.248e-20 -19.649 -19.648 0.001 (0) -C(4) 5.839e-03 - HCO3- 4.703e-03 4.302e-03 -2.328 -2.366 -0.039 (0) - CO2 9.956e-04 9.973e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) +C(-4) 1.220e-17 + CH4 1.220e-17 1.222e-17 -16.914 -16.913 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.126e-06 1.033e-06 -5.949 -5.986 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.180e-08 6.190e-08 -7.209 -7.208 0.001 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) -H(0) 7.772e-14 - H2 3.886e-14 3.893e-14 -13.410 -13.410 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.753e-13 + H2 1.876e-13 1.880e-13 -12.727 -12.726 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.563 -65.562 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.962 -67.961 0.001 (0) -[13C](-4) 2.522e-22 - [13C]H4 2.522e-22 2.526e-22 -21.598 -21.597 0.001 (0) -[13C](4) 6.609e-05 - H[13C]O3- 5.331e-05 4.877e-05 -4.273 -4.312 -0.039 (0) - [13C]O2 1.119e-05 1.121e-05 -4.951 -4.951 0.001 (0) - CaH[13C]O3+ 1.126e-06 1.033e-06 -5.949 -5.986 -0.037 (0) - H[13C][18O]O2- 1.064e-07 9.730e-08 -6.973 -7.012 -0.039 (0) - H[13C]O2[18O]- 1.064e-07 9.730e-08 -6.973 -7.012 -0.039 (0) - H[13C]O[18O]O- 1.064e-07 9.730e-08 -6.973 -7.012 -0.039 (0) - Ca[13C]O3 6.180e-08 6.190e-08 -7.209 -7.208 0.001 (0) - [13C]O[18O] 4.653e-08 4.660e-08 -7.332 -7.332 0.001 (0) - [13C]O3-2 3.170e-08 2.221e-08 -7.499 -7.653 -0.155 (0) - CaH[13C]O[18O]O+ 2.246e-09 2.060e-09 -8.649 -8.686 -0.037 (0) - CaH[13C][18O]O2+ 2.246e-09 2.060e-09 -8.649 -8.686 -0.037 (0) - CaH[13C]O2[18O]+ 2.246e-09 2.060e-09 -8.649 -8.686 -0.037 (0) - Ca[13C]O2[18O] 3.699e-10 3.705e-10 -9.432 -9.431 0.001 (0) - H[13C][18O]O[18O]- 2.122e-10 1.941e-10 -9.673 -9.712 -0.039 (0) - H[13C]O[18O]2- 2.122e-10 1.941e-10 -9.673 -9.712 -0.039 (0) - H[13C][18O]2O- 2.122e-10 1.941e-10 -9.673 -9.712 -0.039 (0) - [13C]O2[18O]-2 1.898e-10 1.329e-10 -9.722 -9.876 -0.155 (0) -[14C](-4) 2.340e-34 - [14C]H4 2.340e-34 2.344e-34 -33.631 -33.630 0.001 (0) -[14C](4) 6.176e-17 - H[14C]O3- 4.989e-17 4.565e-17 -16.302 -16.341 -0.039 (0) - [14C]O2 1.038e-17 1.040e-17 -16.984 -16.983 0.001 (0) - CaH[14C]O3+ 1.054e-18 9.665e-19 -17.977 -18.015 -0.037 (0) - H[14C][18O]O2- 9.954e-20 9.107e-20 -19.002 -19.041 -0.039 (0) - H[14C]O2[18O]- 9.954e-20 9.107e-20 -19.002 -19.041 -0.039 (0) - H[14C]O[18O]O- 9.954e-20 9.107e-20 -19.002 -19.041 -0.039 (0) - Ca[14C]O3 5.776e-20 5.785e-20 -19.238 -19.238 0.001 (0) - [14C]O[18O] 4.317e-20 4.324e-20 -19.365 -19.364 0.001 (0) - [14C]O3-2 2.963e-20 2.076e-20 -19.528 -19.683 -0.155 (0) - CaH[14C]O[18O]O+ 2.102e-21 1.928e-21 -20.677 -20.715 -0.037 (0) - CaH[14C]O2[18O]+ 2.102e-21 1.928e-21 -20.677 -20.715 -0.037 (0) - CaH[14C][18O]O2+ 2.102e-21 1.928e-21 -20.677 -20.715 -0.037 (0) - Ca[14C]O2[18O] 3.457e-22 3.463e-22 -21.461 -21.461 0.001 (0) - H[14C]O[18O]2- 1.986e-22 1.817e-22 -21.702 -21.741 -0.039 (0) - H[14C][18O]O[18O]- 1.986e-22 1.817e-22 -21.702 -21.741 -0.039 (0) - H[14C][18O]2O- 1.986e-22 1.817e-22 -21.702 -21.741 -0.039 (0) - [14C]O2[18O]-2 1.773e-22 1.242e-22 -21.751 -21.906 -0.155 (0) + O2 0.000e+00 0.000e+00 -66.931 -66.930 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.330 -69.329 0.001 (0) +[13C](-4) 1.352e-19 + [13C]H4 1.352e-19 1.354e-19 -18.869 -18.868 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.262e-31 + [14C]H4 1.262e-31 1.264e-31 -30.899 -30.898 0.001 (0) +[14C](4) 6.127e-17 + H[14C]O3- 4.949e-17 4.528e-17 -16.305 -16.344 -0.039 (0) + [14C]O2 1.030e-17 1.032e-17 -16.987 -16.987 0.001 (0) + CaH[14C]O3+ 1.045e-18 9.587e-19 -17.981 -18.018 -0.037 (0) + H[14C]O2[18O]- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) + H[14C]O[18O]O- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) + H[14C][18O]O2- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) + Ca[14C]O3 5.729e-20 5.739e-20 -19.242 -19.241 0.001 (0) + [14C]O[18O] 4.282e-20 4.289e-20 -19.368 -19.368 0.001 (0) + [14C]O3-2 2.939e-20 2.059e-20 -19.532 -19.686 -0.155 (0) + CaH[14C]O2[18O]+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0) + CaH[14C]O[18O]O+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0) + CaH[14C][18O]O2+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0) + Ca[14C]O2[18O] 3.429e-22 3.435e-22 -21.465 -21.464 0.001 (0) + H[14C]O[18O]2- 1.970e-22 1.802e-22 -21.705 -21.744 -0.039 (0) + H[14C][18O]2O- 1.970e-22 1.802e-22 -21.705 -21.744 -0.039 (0) + H[14C][18O]O[18O]- 1.970e-22 1.802e-22 -21.705 -21.744 -0.039 (0) + [14C]O2[18O]-2 1.759e-22 1.232e-22 -21.755 -21.909 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.962 -67.961 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.963 -70.962 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.330 -69.329 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.331 -72.330 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -18.74 -21.60 -2.86 [13C]H4 - [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.88 -22.38 -1.50 [14C][18O]2 - [14C]H4(g) -30.77 -33.63 -2.86 [14C]H4 - [14C]O2(g) -15.51 -16.98 -1.47 [14C]O2 - [14C]O[18O](g) -17.90 -19.68 -1.79 [14C]O[18O] - [18O]2(g) -68.67 -70.96 -2.29 [18O]2 + [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) -20.88 -22.39 -1.50 [14C][18O]2 + [14C]H4(g) -28.04 -30.90 -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) -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) -4.16 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.95 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.04 -13.89 8.15 Ca[14C][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 @@ -15845,14 +15750,14 @@ O(0) 0.000e+00 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) -16.79 -19.65 -2.86 CH4 + 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) -10.26 -13.41 -3.15 H2 + 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) -62.67 -65.56 -2.89 O2 - O[18O](g) -65.37 -68.26 -2.89 O[18O] + O2(g) -64.04 -66.93 -2.89 O2 + O[18O](g) -66.74 -69.63 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15924,39 +15829,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.57e-06 5.57e-06 1.11e-02 - Ca[13C]O2[18O](s) 3.43e-08 3.43e-08 6.87e-05 - Ca[13C]O[18O]2(s) 7.05e-11 7.05e-11 1.41e-07 - Ca[13C][18O]3(s) 4.82e-14 4.82e-14 9.64e-11 - Ca[14C]O3(s) 4.82e-18 4.82e-18 9.64e-15 - Ca[14C]O2[18O](s) 2.97e-20 2.97e-20 5.94e-17 - Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 4.78e-18 4.78e-18 9.57e-15 + Ca[14C]O2[18O](s) 2.95e-20 2.95e-20 5.89e-17 + Ca[14C]O[18O]2(s) 6.05e-23 6.05e-23 1.21e-19 + Ca[14C][18O]3(s) 4.14e-26 4.04e-26 8.27e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9886 permil - R(13C) 1.13064e-02 11.292 permil - R(14C) 9.74471e-15 0.82871 pmc - R(18O) H2O(l) 1.99519e-03 -4.9902 permil - R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) 1.99520e-03 -4.9883 permil + R(13C) 1.11627e-02 -1.5624 permil + R(14C) 9.66519e-15 0.82195 pmc + R(18O) H2O(l) 1.99519e-03 -4.9898 permil + R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil - R(13C) CO2(aq) 1.12255e-02 4.0543 permil - R(14C) CO2(aq) 9.60563e-15 0.81688 pmc + R(13C) CO2(aq) 1.10828e-02 -8.7078 permil + R(14C) CO2(aq) 9.52725e-15 0.81022 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil - R(18O) HCO3- 1.99519e-03 -4.9902 permil - R(13C) HCO3- 1.13232e-02 12.789 permil - R(14C) HCO3- 9.77349e-15 0.83116 pmc - R(18O) CO3-2 1.99519e-03 -4.9902 permil - R(13C) CO3-2 1.13069e-02 11.336 permil - R(14C) CO3-2 9.74546e-15 0.82877 pmc - R(13C) CH4(aq) 1.12255e-02 4.0543 permil - R(14C) CH4(aq) 9.60563e-15 0.81688 pmc - R(18O) Calcite 2.05264e-03 23.656 permil - R(13C) Calcite 1.13456e-02 14.795 permil - R(14C) Calcite 9.81212e-15 0.83444 pmc + R(18O) HCO3- 1.99519e-03 -4.9898 permil + R(13C) HCO3- 1.11793e-02 -0.083693 permil + R(14C) HCO3- 9.69374e-15 0.82438 pmc + R(18O) CO3-2 1.99519e-03 -4.9898 permil + R(13C) CO3-2 1.11632e-02 -1.5187 permil + R(14C) CO3-2 9.66594e-15 0.82201 pmc + R(13C) CH4(aq) 1.10828e-02 -8.7078 permil + R(14C) CH4(aq) 9.52725e-15 0.81022 pmc + R(18O) Calcite 2.05264e-03 23.657 permil + R(13C) Calcite 1.12014e-02 1.8968 permil + R(14C) Calcite 9.73218e-15 0.82765 pmc --------------------------------Isotope Alphas--------------------------------- @@ -15967,174 +15872,174 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 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 -1.678e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6628e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.3307e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1213e-11 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 21.269 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.839e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.602e-05 6.583e-05 - [14C] 5.690e-17 5.673e-17 + [13C] 6.519e-05 6.500e-05 + [14C] 5.644e-17 5.628e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.911 Adjusted to redox equilibrium + pe = -2.227 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 (135 overall) + Iterations = 78 (179 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.993e-20 - CH4 5.993e-20 6.002e-20 -19.222 -19.222 0.001 (0) -C(4) 5.839e-03 - HCO3- 4.703e-03 4.302e-03 -2.328 -2.366 -0.039 (0) - CO2 9.956e-04 9.973e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) +C(-4) 2.004e-17 + CH4 2.004e-17 2.007e-17 -16.698 -16.697 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.124e-06 1.032e-06 -5.949 -5.987 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.173e-08 6.183e-08 -7.209 -7.209 0.001 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) -H(0) 9.935e-14 - H2 4.968e-14 4.976e-14 -13.304 -13.303 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.248e-13 + H2 2.124e-13 2.128e-13 -12.673 -12.672 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.776 -65.775 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.175 -68.174 0.001 (0) -[13C](-4) 6.727e-22 - [13C]H4 6.727e-22 6.738e-22 -21.172 -21.171 0.001 (0) -[13C](4) 6.602e-05 - H[13C]O3- 5.325e-05 4.872e-05 -4.274 -4.312 -0.039 (0) - [13C]O2 1.118e-05 1.120e-05 -4.952 -4.951 0.001 (0) - CaH[13C]O3+ 1.124e-06 1.032e-06 -5.949 -5.987 -0.037 (0) - H[13C]O2[18O]- 1.062e-07 9.720e-08 -6.974 -7.012 -0.039 (0) - H[13C]O[18O]O- 1.062e-07 9.720e-08 -6.974 -7.012 -0.039 (0) - H[13C][18O]O2- 1.062e-07 9.720e-08 -6.974 -7.012 -0.039 (0) - Ca[13C]O3 6.173e-08 6.183e-08 -7.209 -7.209 0.001 (0) - [13C]O[18O] 4.648e-08 4.655e-08 -7.333 -7.332 0.001 (0) - [13C]O3-2 3.167e-08 2.218e-08 -7.499 -7.654 -0.155 (0) - CaH[13C][18O]O2+ 2.244e-09 2.058e-09 -8.649 -8.687 -0.037 (0) - CaH[13C]O2[18O]+ 2.244e-09 2.058e-09 -8.649 -8.687 -0.037 (0) - CaH[13C]O[18O]O+ 2.244e-09 2.058e-09 -8.649 -8.687 -0.037 (0) - Ca[13C]O2[18O] 3.695e-10 3.701e-10 -9.432 -9.432 0.001 (0) - H[13C][18O]O[18O]- 2.120e-10 1.939e-10 -9.674 -9.712 -0.039 (0) - H[13C]O[18O]2- 2.120e-10 1.939e-10 -9.674 -9.712 -0.039 (0) - H[13C][18O]2O- 2.120e-10 1.939e-10 -9.674 -9.712 -0.039 (0) - [13C]O2[18O]-2 1.895e-10 1.328e-10 -9.722 -9.877 -0.155 (0) -[14C](-4) 5.756e-34 - [14C]H4 5.756e-34 5.766e-34 -33.240 -33.239 0.001 (0) -[14C](4) 5.690e-17 - H[14C]O3- 4.596e-17 4.205e-17 -16.338 -16.376 -0.039 (0) - [14C]O2 9.564e-18 9.580e-18 -17.019 -17.019 0.001 (0) - CaH[14C]O3+ 9.706e-19 8.903e-19 -18.013 -18.050 -0.037 (0) - H[14C][18O]O2- 9.170e-20 8.390e-20 -19.038 -19.076 -0.039 (0) - H[14C]O2[18O]- 9.170e-20 8.390e-20 -19.038 -19.076 -0.039 (0) - H[14C]O[18O]O- 9.170e-20 8.390e-20 -19.038 -19.076 -0.039 (0) - Ca[14C]O3 5.321e-20 5.329e-20 -19.274 -19.273 0.001 (0) - [14C]O[18O] 3.977e-20 3.983e-20 -19.400 -19.400 0.001 (0) - [14C]O3-2 2.729e-20 1.912e-20 -19.564 -19.718 -0.155 (0) - CaH[14C]O[18O]O+ 1.936e-21 1.776e-21 -20.713 -20.750 -0.037 (0) - CaH[14C]O2[18O]+ 1.936e-21 1.776e-21 -20.713 -20.750 -0.037 (0) - CaH[14C][18O]O2+ 1.936e-21 1.776e-21 -20.713 -20.750 -0.037 (0) - Ca[14C]O2[18O] 3.185e-22 3.190e-22 -21.497 -21.496 0.001 (0) - H[14C][18O]O[18O]- 1.830e-22 1.674e-22 -21.738 -21.776 -0.039 (0) - H[14C][18O]2O- 1.830e-22 1.674e-22 -21.738 -21.776 -0.039 (0) - H[14C]O[18O]2- 1.830e-22 1.674e-22 -21.738 -21.776 -0.039 (0) - [14C]O2[18O]-2 1.634e-22 1.145e-22 -21.787 -21.941 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.038 -67.038 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.437 -69.437 0.001 (0) +[13C](-4) 2.221e-19 + [13C]H4 2.221e-19 2.224e-19 -18.653 -18.653 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.909e-31 + [14C]H4 1.909e-31 1.912e-31 -30.719 -30.718 0.001 (0) +[14C](4) 5.644e-17 + H[14C]O3- 4.559e-17 4.171e-17 -16.341 -16.380 -0.039 (0) + [14C]O2 9.487e-18 9.503e-18 -17.023 -17.022 0.001 (0) + CaH[14C]O3+ 9.628e-19 8.832e-19 -18.016 -18.054 -0.037 (0) + H[14C]O2[18O]- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) + H[14C]O[18O]O- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) + H[14C][18O]O2- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) + Ca[14C]O3 5.278e-20 5.287e-20 -19.278 -19.277 0.001 (0) + [14C]O[18O] 3.945e-20 3.952e-20 -19.404 -19.403 0.001 (0) + [14C]O3-2 2.708e-20 1.897e-20 -19.567 -19.722 -0.155 (0) + CaH[14C]O2[18O]+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0) + CaH[14C]O[18O]O+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0) + CaH[14C][18O]O2+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0) + Ca[14C]O2[18O] 3.159e-22 3.164e-22 -21.500 -21.500 0.001 (0) + H[14C]O[18O]2- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0) + H[14C][18O]2O- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0) + H[14C][18O]O[18O]- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0) + [14C]O2[18O]-2 1.621e-22 1.135e-22 -21.790 -21.945 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.175 -68.174 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.176 -71.176 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.437 -69.437 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.438 -72.438 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -18.31 -21.17 -2.86 [13C]H4 - [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.79 -18.65 -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) -20.92 -22.42 -1.50 [14C][18O]2 - [14C]H4(g) -30.38 -33.24 -2.86 [14C]H4 + [14C]H4(g) -27.86 -30.72 -2.86 [14C]H4 [14C]O2(g) -15.55 -17.02 -1.47 [14C]O2 - [14C]O[18O](g) -17.93 -19.72 -1.79 [14C]O[18O] - [18O]2(g) -68.89 -71.18 -2.29 [18O]2 + [14C]O[18O](g) -17.94 -19.72 -1.79 [14C]O[18O] + [18O]2(g) -70.15 -72.44 -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) -4.16 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.95 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.08 -13.92 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.23 -8.52 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.02 -5.82 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.91 -11.22 7.69 Ca[14C]O[18O]2 + 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) -16.36 -19.22 -2.86 CH4 + CH4(g) -13.84 -16.70 -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) -10.15 -13.30 -3.15 H2 + H2(g) -9.52 -12.67 -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) -62.88 -65.78 -2.89 O2 - O[18O](g) -65.58 -68.48 -2.89 O[18O] + O2(g) -64.15 -67.04 -2.89 O2 + O[18O](g) -66.85 -69.74 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -16200,39 +16105,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.57e-06 5.57e-06 1.11e-02 - Ca[13C]O2[18O](s) 3.43e-08 3.43e-08 6.86e-05 - Ca[13C]O[18O]2(s) 7.04e-11 7.04e-11 1.41e-07 - Ca[13C][18O]3(s) 4.82e-14 4.82e-14 9.63e-11 - Ca[14C]O3(s) 4.44e-18 4.44e-18 8.88e-15 - Ca[14C]O2[18O](s) 2.74e-20 2.74e-20 5.47e-17 - Ca[14C]O[18O]2(s) 5.61e-23 5.61e-23 1.12e-19 - Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 4.41e-18 4.41e-18 8.81e-15 + Ca[14C]O2[18O](s) 2.71e-20 2.71e-20 5.43e-17 + Ca[14C]O[18O]2(s) 5.57e-23 5.57e-23 1.11e-19 + Ca[14C][18O]3(s) 3.81e-26 3.71e-26 7.62e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9885 permil - R(13C) 1.12953e-02 10.296 permil - R(14C) 8.97700e-15 0.76342 pmc - R(18O) H2O(l) 1.99519e-03 -4.99 permil + R(18O) 1.99520e-03 -4.9882 permil + R(13C) 1.11629e-02 -1.5487 permil + R(14C) 8.90384e-15 0.7572 pmc + R(18O) H2O(l) 1.99519e-03 -4.9897 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil - R(13C) CO2(aq) 1.12145e-02 3.0657 permil - R(14C) CO2(aq) 8.84887e-15 0.75253 pmc + R(13C) CO2(aq) 1.10830e-02 -8.6942 permil + R(14C) CO2(aq) 8.77677e-15 0.74639 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil - R(18O) HCO3- 1.99519e-03 -4.99 permil - R(13C) HCO3- 1.13120e-02 11.792 permil - R(14C) HCO3- 9.00351e-15 0.76568 pmc - R(18O) CO3-2 1.99519e-03 -4.99 permil - R(13C) CO3-2 1.12958e-02 10.34 permil - R(14C) CO3-2 8.97769e-15 0.76348 pmc - R(13C) CH4(aq) 1.12145e-02 3.0657 permil - R(14C) CH4(aq) 8.84887e-15 0.75253 pmc - R(18O) Calcite 2.05264e-03 23.656 permil - R(13C) Calcite 1.13344e-02 13.796 permil - R(14C) Calcite 9.03921e-15 0.76871 pmc + R(18O) HCO3- 1.99519e-03 -4.9897 permil + R(13C) HCO3- 1.11794e-02 -0.06997 permil + R(14C) HCO3- 8.93014e-15 0.75944 pmc + R(18O) CO3-2 1.99519e-03 -4.9897 permil + R(13C) CO3-2 1.11634e-02 -1.505 permil + R(14C) CO3-2 8.90453e-15 0.75726 pmc + R(13C) CH4(aq) 1.10830e-02 -8.6942 permil + R(14C) CH4(aq) 8.77677e-15 0.74639 pmc + R(18O) Calcite 2.05264e-03 23.657 permil + R(13C) Calcite 1.12016e-02 1.9105 permil + R(14C) Calcite 8.96555e-15 0.76245 pmc --------------------------------Isotope Alphas--------------------------------- @@ -16243,14 +16148,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6089e-09 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 9.992e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.77e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 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 @@ -16259,158 +16164,158 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.839e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.595e-05 6.576e-05 - [14C] 5.242e-17 5.226e-17 + [13C] 6.519e-05 6.500e-05 + [14C] 5.200e-17 5.184e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.029 Adjusted to redox equilibrium + pe = -2.256 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Iterations = 51 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.255e-19 - CH4 5.255e-19 5.264e-19 -18.279 -18.279 0.001 (0) -C(4) 5.839e-03 - HCO3- 4.703e-03 4.302e-03 -2.328 -2.366 -0.039 (0) - CO2 9.957e-04 9.973e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) +C(-4) 3.407e-17 + CH4 3.407e-17 3.413e-17 -16.468 -16.467 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.123e-06 1.031e-06 -5.949 -5.987 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - Ca[13C]O3 6.167e-08 6.177e-08 -7.210 -7.209 0.001 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) -H(0) 1.710e-13 - H2 8.549e-14 8.563e-14 -13.068 -13.067 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.851e-13 + H2 2.426e-13 2.430e-13 -12.615 -12.614 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.248 -66.247 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.647 -68.646 0.001 (0) -[13C](-4) 5.893e-21 - [13C]H4 5.893e-21 5.903e-21 -20.230 -20.229 0.001 (0) -[13C](4) 6.595e-05 - H[13C]O3- 5.320e-05 4.867e-05 -4.274 -4.313 -0.039 (0) - [13C]O2 1.117e-05 1.118e-05 -4.952 -4.951 0.001 (0) - CaH[13C]O3+ 1.123e-06 1.031e-06 -5.949 -5.987 -0.037 (0) - H[13C]O[18O]O- 1.061e-07 9.711e-08 -6.974 -7.013 -0.039 (0) - H[13C][18O]O2- 1.061e-07 9.711e-08 -6.974 -7.013 -0.039 (0) - H[13C]O2[18O]- 1.061e-07 9.711e-08 -6.974 -7.013 -0.039 (0) - Ca[13C]O3 6.167e-08 6.177e-08 -7.210 -7.209 0.001 (0) - [13C]O[18O] 4.643e-08 4.651e-08 -7.333 -7.332 0.001 (0) - [13C]O3-2 3.164e-08 2.216e-08 -7.500 -7.654 -0.155 (0) - CaH[13C]O2[18O]+ 2.241e-09 2.056e-09 -8.649 -8.687 -0.037 (0) - CaH[13C]O[18O]O+ 2.241e-09 2.056e-09 -8.649 -8.687 -0.037 (0) - CaH[13C][18O]O2+ 2.241e-09 2.056e-09 -8.649 -8.687 -0.037 (0) - Ca[13C]O2[18O] 3.691e-10 3.698e-10 -9.433 -9.432 0.001 (0) - H[13C][18O]O[18O]- 2.118e-10 1.937e-10 -9.674 -9.713 -0.039 (0) - H[13C]O[18O]2- 2.118e-10 1.937e-10 -9.674 -9.713 -0.039 (0) - H[13C][18O]2O- 2.118e-10 1.937e-10 -9.674 -9.713 -0.039 (0) - [13C]O2[18O]-2 1.894e-10 1.327e-10 -9.723 -9.877 -0.155 (0) -[14C](-4) 4.650e-33 - [14C]H4 4.650e-33 4.658e-33 -32.333 -32.332 0.001 (0) -[14C](4) 5.242e-17 - H[14C]O3- 4.234e-17 3.874e-17 -16.373 -16.412 -0.039 (0) - [14C]O2 8.810e-18 8.825e-18 -17.055 -17.054 0.001 (0) - CaH[14C]O3+ 8.941e-19 8.202e-19 -18.049 -18.086 -0.037 (0) - H[14C][18O]O2- 8.448e-20 7.729e-20 -19.073 -19.112 -0.039 (0) - H[14C]O2[18O]- 8.448e-20 7.729e-20 -19.073 -19.112 -0.039 (0) - H[14C]O[18O]O- 8.448e-20 7.729e-20 -19.073 -19.112 -0.039 (0) - Ca[14C]O3 4.902e-20 4.910e-20 -19.310 -19.309 0.001 (0) - [14C]O[18O] 3.664e-20 3.670e-20 -19.436 -19.435 0.001 (0) - [14C]O3-2 2.514e-20 1.761e-20 -19.600 -19.754 -0.155 (0) - CaH[14C]O[18O]O+ 1.784e-21 1.636e-21 -20.749 -20.786 -0.037 (0) - CaH[14C]O2[18O]+ 1.784e-21 1.636e-21 -20.749 -20.786 -0.037 (0) - CaH[14C][18O]O2+ 1.784e-21 1.636e-21 -20.749 -20.786 -0.037 (0) - Ca[14C]O2[18O] 2.934e-22 2.939e-22 -21.533 -21.532 0.001 (0) - H[14C][18O]2O- 1.686e-22 1.542e-22 -21.773 -21.812 -0.039 (0) - H[14C]O[18O]2- 1.686e-22 1.542e-22 -21.773 -21.812 -0.039 (0) - H[14C][18O]O[18O]- 1.686e-22 1.542e-22 -21.773 -21.812 -0.039 (0) - [14C]O2[18O]-2 1.505e-22 1.054e-22 -21.822 -21.977 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.154 -67.153 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.553 -69.552 0.001 (0) +[13C](-4) 3.776e-19 + [13C]H4 3.776e-19 3.782e-19 -18.423 -18.422 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.990e-31 + [14C]H4 2.990e-31 2.995e-31 -30.524 -30.524 0.001 (0) +[14C](4) 5.200e-17 + H[14C]O3- 4.200e-17 3.843e-17 -16.377 -16.415 -0.039 (0) + [14C]O2 8.740e-18 8.754e-18 -17.058 -17.058 0.001 (0) + CaH[14C]O3+ 8.870e-19 8.136e-19 -18.052 -18.090 -0.037 (0) + H[14C]O2[18O]- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) + H[14C]O[18O]O- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) + H[14C][18O]O2- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) + Ca[14C]O3 4.862e-20 4.870e-20 -19.313 -19.312 0.001 (0) + [14C]O[18O] 3.634e-20 3.640e-20 -19.440 -19.439 0.001 (0) + [14C]O3-2 2.494e-20 1.747e-20 -19.603 -19.758 -0.155 (0) + CaH[14C]O2[18O]+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0) + CaH[14C]O[18O]O+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0) + CaH[14C][18O]O2+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0) + Ca[14C]O2[18O] 2.910e-22 2.915e-22 -21.536 -21.535 0.001 (0) + H[14C]O[18O]2- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0) + H[14C][18O]2O- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0) + H[14C][18O]O[18O]- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0) + [14C]O2[18O]-2 1.493e-22 1.046e-22 -21.826 -21.981 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.741 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.647 -68.646 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.648 -71.647 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.553 -69.552 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.554 -72.553 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -17.37 -20.23 -2.86 [13C]H4 - [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.86 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.95 -22.45 -1.50 [14C][18O]2 - [14C]H4(g) -29.47 -32.33 -2.86 [14C]H4 - [14C]O2(g) -15.59 -17.05 -1.47 [14C]O2 - [14C]O[18O](g) -17.97 -19.75 -1.79 [14C]O[18O] - [18O]2(g) -69.36 -71.65 -2.29 [18O]2 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.56 -18.42 -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) -20.95 -22.46 -1.50 [14C][18O]2 + [14C]H4(g) -27.66 -30.52 -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) -70.26 -72.55 -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) -4.16 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.95 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.11 -13.96 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.26 -8.56 7.70 Ca[14C]O2[18O] + 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) -15.42 -18.28 -2.86 CH4 + CH4(g) -13.61 -16.47 -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) -9.92 -13.07 -3.15 H2 + 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) -63.35 -66.25 -2.89 O2 - O[18O](g) -66.05 -68.95 -2.89 O[18O] + O2(g) -64.26 -67.15 -2.89 O2 + O[18O](g) -66.96 -69.85 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -16434,6 +16339,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 65. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -16476,39 +16387,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.56e-06 5.56e-06 1.11e-02 - Ca[13C]O2[18O](s) 3.43e-08 3.43e-08 6.85e-05 - Ca[13C]O[18O]2(s) 7.03e-11 7.03e-11 1.41e-07 - Ca[13C][18O]3(s) 4.81e-14 4.81e-14 9.62e-11 - Ca[14C]O3(s) 4.09e-18 4.09e-18 8.18e-15 - Ca[14C]O2[18O](s) 2.52e-20 2.52e-20 5.04e-17 - Ca[14C]O[18O]2(s) 5.17e-23 5.17e-23 1.03e-19 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 4.06e-18 4.06e-18 8.12e-15 + Ca[14C]O2[18O](s) 2.50e-20 2.50e-20 5.00e-17 + Ca[14C]O[18O]2(s) 5.13e-23 5.13e-23 1.03e-19 + Ca[14C][18O]3(s) 3.51e-26 3.41e-26 7.02e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9884 permil - R(13C) 1.12851e-02 9.3785 permil - R(14C) 8.26977e-15 0.70328 pmc - R(18O) H2O(l) 1.99519e-03 -4.9899 permil + R(18O) 1.99520e-03 -4.988 permil + R(13C) 1.11630e-02 -1.5361 permil + R(14C) 8.20247e-15 0.69756 pmc + R(18O) H2O(l) 1.99519e-03 -4.9896 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil - R(13C) CO2(aq) 1.12043e-02 2.1548 permil - R(14C) CO2(aq) 8.15174e-15 0.69324 pmc + R(13C) CO2(aq) 1.10831e-02 -8.6817 permil + R(14C) CO2(aq) 8.08540e-15 0.6876 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil - R(18O) HCO3- 1.99519e-03 -4.9899 permil - R(13C) HCO3- 1.13018e-02 10.873 permil - R(14C) HCO3- 8.29420e-15 0.70536 pmc - R(18O) CO3-2 1.99519e-03 -4.9899 permil - R(13C) CO3-2 1.12855e-02 9.4227 permil - R(14C) CO3-2 8.27041e-15 0.70333 pmc - R(13C) CH4(aq) 1.12043e-02 2.1548 permil - R(14C) CH4(aq) 8.15174e-15 0.69324 pmc + R(18O) HCO3- 1.99519e-03 -4.9896 permil + R(13C) HCO3- 1.11796e-02 -0.057326 permil + R(14C) HCO3- 8.22670e-15 0.69962 pmc + R(18O) CO3-2 1.99519e-03 -4.9896 permil + R(13C) CO3-2 1.11635e-02 -1.4923 permil + R(14C) CO3-2 8.20310e-15 0.69761 pmc + R(13C) CH4(aq) 1.10831e-02 -8.6817 permil + R(14C) CH4(aq) 8.08540e-15 0.6876 pmc R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.13242e-02 12.876 permil - R(14C) Calcite 8.32709e-15 0.70815 pmc + R(13C) Calcite 1.12017e-02 1.9232 permil + R(14C) Calcite 8.25932e-15 0.70239 pmc --------------------------------Isotope Alphas--------------------------------- @@ -16519,14 +16430,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 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 -1.7313e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7167e-09 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 1.5099e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.9096e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-12 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 @@ -16535,142 +16446,142 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.839e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.589e-05 6.570e-05 - [14C] 4.829e-17 4.815e-17 + [13C] 6.519e-05 6.500e-05 + [14C] 4.790e-17 4.776e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.081 Adjusted to redox equilibrium + pe = -2.217 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 53 + Iterations = 119 (220 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.376e-18 - CH4 1.376e-18 1.378e-18 -17.861 -17.861 0.001 (0) -C(4) 5.839e-03 - HCO3- 4.703e-03 4.302e-03 -2.328 -2.366 -0.039 (0) - CO2 9.957e-04 9.973e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) +C(-4) 1.684e-17 + CH4 1.684e-17 1.687e-17 -16.774 -16.773 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.122e-06 1.030e-06 -5.950 -5.987 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.162e-08 6.172e-08 -7.210 -7.210 0.001 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) -H(0) 2.175e-13 - H2 1.087e-13 1.089e-13 -12.964 -12.963 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.068e-13 + H2 2.034e-13 2.037e-13 -12.692 -12.691 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.457 -66.456 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.856 -68.855 0.001 (0) -[13C](-4) 1.542e-20 - [13C]H4 1.542e-20 1.544e-20 -19.812 -19.811 0.001 (0) -[13C](4) 6.589e-05 - H[13C]O3- 5.315e-05 4.863e-05 -4.274 -4.313 -0.039 (0) - [13C]O2 1.116e-05 1.117e-05 -4.953 -4.952 0.001 (0) - CaH[13C]O3+ 1.122e-06 1.030e-06 -5.950 -5.987 -0.037 (0) - H[13C][18O]O2- 1.060e-07 9.702e-08 -6.975 -7.013 -0.039 (0) - H[13C]O2[18O]- 1.060e-07 9.702e-08 -6.975 -7.013 -0.039 (0) - H[13C]O[18O]O- 1.060e-07 9.702e-08 -6.975 -7.013 -0.039 (0) - Ca[13C]O3 6.162e-08 6.172e-08 -7.210 -7.210 0.001 (0) - [13C]O[18O] 4.639e-08 4.647e-08 -7.334 -7.333 0.001 (0) - [13C]O3-2 3.161e-08 2.214e-08 -7.500 -7.655 -0.155 (0) - CaH[13C]O[18O]O+ 2.239e-09 2.054e-09 -8.650 -8.687 -0.037 (0) - CaH[13C][18O]O2+ 2.239e-09 2.054e-09 -8.650 -8.687 -0.037 (0) - CaH[13C]O2[18O]+ 2.239e-09 2.054e-09 -8.650 -8.687 -0.037 (0) - Ca[13C]O2[18O] 3.688e-10 3.694e-10 -9.433 -9.432 0.001 (0) - H[13C][18O]O[18O]- 2.116e-10 1.936e-10 -9.675 -9.713 -0.039 (0) - H[13C]O[18O]2- 2.116e-10 1.936e-10 -9.675 -9.713 -0.039 (0) - H[13C][18O]2O- 2.116e-10 1.936e-10 -9.675 -9.713 -0.039 (0) - [13C]O2[18O]-2 1.892e-10 1.325e-10 -9.723 -9.878 -0.155 (0) -[14C](-4) 1.122e-32 - [14C]H4 1.122e-32 1.123e-32 -31.950 -31.949 0.001 (0) -[14C](4) 4.829e-17 - H[14C]O3- 3.901e-17 3.569e-17 -16.409 -16.448 -0.039 (0) - [14C]O2 8.116e-18 8.130e-18 -17.091 -17.090 0.001 (0) - CaH[14C]O3+ 8.237e-19 7.556e-19 -18.084 -18.122 -0.037 (0) - H[14C][18O]O2- 7.783e-20 7.120e-20 -19.109 -19.148 -0.039 (0) - H[14C]O2[18O]- 7.783e-20 7.120e-20 -19.109 -19.148 -0.039 (0) - H[14C]O[18O]O- 7.783e-20 7.120e-20 -19.109 -19.148 -0.039 (0) - Ca[14C]O3 4.515e-20 4.523e-20 -19.345 -19.345 0.001 (0) - [14C]O[18O] 3.375e-20 3.381e-20 -19.472 -19.471 0.001 (0) - [14C]O3-2 2.316e-20 1.623e-20 -19.635 -19.790 -0.155 (0) - CaH[14C]O[18O]O+ 1.643e-21 1.508e-21 -20.784 -20.822 -0.037 (0) - CaH[14C]O2[18O]+ 1.643e-21 1.508e-21 -20.784 -20.822 -0.037 (0) - CaH[14C][18O]O2+ 1.643e-21 1.508e-21 -20.784 -20.822 -0.037 (0) - Ca[14C]O2[18O] 2.703e-22 2.707e-22 -21.568 -21.567 0.001 (0) - H[14C]O[18O]2- 1.553e-22 1.421e-22 -21.809 -21.848 -0.039 (0) - H[14C][18O]O[18O]- 1.553e-22 1.421e-22 -21.809 -21.848 -0.039 (0) - H[14C][18O]2O- 1.553e-22 1.421e-22 -21.809 -21.848 -0.039 (0) - [14C]O2[18O]-2 1.386e-22 9.713e-23 -21.858 -22.013 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.001 -67.000 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.400 -69.399 0.001 (0) +[13C](-4) 1.866e-19 + [13C]H4 1.866e-19 1.869e-19 -18.729 -18.728 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.362e-31 + [14C]H4 1.362e-31 1.364e-31 -30.866 -30.865 0.001 (0) +[14C](4) 4.790e-17 + H[14C]O3- 3.869e-17 3.540e-17 -16.412 -16.451 -0.039 (0) + [14C]O2 8.051e-18 8.065e-18 -17.094 -17.093 0.001 (0) + CaH[14C]O3+ 8.171e-19 7.495e-19 -18.088 -18.125 -0.037 (0) + H[14C]O2[18O]- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) + H[14C]O[18O]O- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) + H[14C][18O]O2- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) + Ca[14C]O3 4.479e-20 4.487e-20 -19.349 -19.348 0.001 (0) + [14C]O[18O] 3.348e-20 3.354e-20 -19.475 -19.475 0.001 (0) + [14C]O3-2 2.298e-20 1.610e-20 -19.639 -19.793 -0.155 (0) + CaH[14C]O2[18O]+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0) + CaH[14C]O[18O]O+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0) + CaH[14C][18O]O2+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0) + Ca[14C]O2[18O] 2.681e-22 2.686e-22 -21.572 -21.571 0.001 (0) + H[14C]O[18O]2- 1.540e-22 1.409e-22 -21.812 -21.851 -0.039 (0) + H[14C][18O]2O- 1.540e-22 1.409e-22 -21.812 -21.851 -0.039 (0) + H[14C][18O]O[18O]- 1.540e-22 1.409e-22 -21.812 -21.851 -0.039 (0) + [14C]O2[18O]-2 1.375e-22 9.635e-23 -21.862 -22.016 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.856 -68.855 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.857 -71.856 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.400 -69.399 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.401 -72.400 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -16.95 -19.81 -2.86 [13C]H4 - [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.87 -18.73 -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) -20.99 -22.49 -1.50 [14C][18O]2 - [14C]H4(g) -29.09 -31.95 -2.86 [14C]H4 + [14C]H4(g) -28.01 -30.87 -2.86 [14C]H4 [14C]O2(g) -15.62 -17.09 -1.47 [14C]O2 - [14C]O[18O](g) -18.00 -19.79 -1.79 [14C]O[18O] - [18O]2(g) -69.57 -71.86 -2.29 [18O]2 + [14C]O[18O](g) -18.01 -19.79 -1.79 [14C]O[18O] + [18O]2(g) -70.11 -72.40 -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) -4.16 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.95 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + 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 @@ -16679,14 +16590,14 @@ O(0) 0.000e+00 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) -15.00 -17.86 -2.86 CH4 + CH4(g) -13.91 -16.77 -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(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) -63.56 -66.46 -2.89 O2 - O[18O](g) -66.26 -69.16 -2.89 O[18O] + O2(g) -64.11 -67.00 -2.89 O2 + O[18O](g) -66.81 -69.70 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -16710,6 +16621,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 66. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -16752,39 +16669,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.56e-06 5.56e-06 1.11e-02 - Ca[13C]O2[18O](s) 3.42e-08 3.42e-08 6.85e-05 - Ca[13C]O[18O]2(s) 7.03e-11 7.03e-11 1.41e-07 - Ca[13C][18O]3(s) 4.81e-14 4.81e-14 9.62e-11 - Ca[14C]O3(s) 3.77e-18 3.77e-18 7.54e-15 - Ca[14C]O2[18O](s) 2.32e-20 2.32e-20 4.64e-17 - Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 3.74e-18 3.74e-18 7.48e-15 + Ca[14C]O2[18O](s) 2.30e-20 2.30e-20 4.61e-17 + Ca[14C]O[18O]2(s) 4.73e-23 4.73e-23 9.45e-20 + Ca[14C][18O]3(s) 3.23e-26 3.13e-26 6.47e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9882 permil - R(13C) 1.12756e-02 8.533 permil - R(14C) 7.61828e-15 0.64787 pmc - R(18O) H2O(l) 1.99519e-03 -4.9897 permil + R(18O) 1.99520e-03 -4.9879 permil + R(13C) 1.11632e-02 -1.5245 permil + R(14C) 7.55634e-15 0.64261 pmc + R(18O) H2O(l) 1.99520e-03 -4.9894 permil R(18O) OH- 1.92123e-03 -41.877 permil - R(18O) H3O+ 2.04133e-03 18.018 permil - R(13C) CO2(aq) 1.11949e-02 1.3154 permil - R(14C) CO2(aq) 7.50955e-15 0.63863 pmc - R(18O) CO2(aq) 2.07916e-03 36.884 permil - R(18O) HCO3- 1.99519e-03 -4.9897 permil - R(13C) HCO3- 1.12923e-02 10.027 permil - R(14C) HCO3- 7.64078e-15 0.64979 pmc - R(18O) CO3-2 1.99519e-03 -4.9897 permil - R(13C) CO3-2 1.12761e-02 8.5772 permil - R(14C) CO3-2 7.61887e-15 0.64792 pmc - R(13C) CH4(aq) 1.11949e-02 1.3154 permil - R(14C) CH4(aq) 7.50955e-15 0.63863 pmc + R(18O) H3O+ 2.04133e-03 18.019 permil + R(13C) CO2(aq) 1.10833e-02 -8.6701 permil + R(14C) CO2(aq) 7.44850e-15 0.63344 pmc + R(18O) CO2(aq) 2.07916e-03 36.885 permil + R(18O) HCO3- 1.99520e-03 -4.9894 permil + R(13C) HCO3- 1.11797e-02 -0.045674 permil + R(14C) HCO3- 7.57866e-15 0.64451 pmc + R(18O) CO3-2 1.99520e-03 -4.9894 permil + R(13C) CO3-2 1.11636e-02 -1.4807 permil + R(14C) CO3-2 7.55693e-15 0.64266 pmc + R(13C) CH4(aq) 1.10833e-02 -8.6701 permil + R(14C) CH4(aq) 7.44850e-15 0.63344 pmc R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.13147e-02 12.027 permil - R(14C) Calcite 7.67098e-15 0.65236 pmc + R(13C) Calcite 1.12018e-02 1.9349 permil + R(14C) Calcite 7.60871e-15 0.64706 pmc --------------------------------Isotope Alphas--------------------------------- @@ -16795,174 +16712,174 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 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 -1.6782e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.785e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.996e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.3291e-12 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 21.269 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.839e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.584e-05 6.565e-05 - [14C] 4.448e-17 4.435e-17 + [13C] 6.519e-05 6.500e-05 + [14C] 4.413e-17 4.400e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.056 Adjusted to redox equilibrium + pe = -2.218 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 40 + Iterations = 59 (160 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.577e-19 - CH4 8.577e-19 8.591e-19 -18.067 -18.066 0.001 (0) -C(4) 5.839e-03 +C(-4) 1.697e-17 + CH4 1.697e-17 1.699e-17 -16.770 -16.770 0.001 (0) +C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.957e-04 9.973e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.121e-06 1.029e-06 -5.950 -5.988 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.157e-08 6.167e-08 -7.211 -7.210 0.001 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) -H(0) 1.932e-13 - H2 9.662e-14 9.678e-14 -13.015 -13.014 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.075e-13 + H2 2.038e-13 2.041e-13 -12.691 -12.690 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.354 -66.353 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.753 -68.752 0.001 (0) -[13C](-4) 9.601e-21 - [13C]H4 9.601e-21 9.617e-21 -20.018 -20.017 0.001 (0) -[13C](4) 6.584e-05 - H[13C]O3- 5.311e-05 4.859e-05 -4.275 -4.313 -0.039 (0) - [13C]O2 1.115e-05 1.116e-05 -4.953 -4.952 0.001 (0) - CaH[13C]O3+ 1.121e-06 1.029e-06 -5.950 -5.988 -0.037 (0) - H[13C]O2[18O]- 1.060e-07 9.694e-08 -6.975 -7.014 -0.039 (0) - H[13C]O[18O]O- 1.060e-07 9.694e-08 -6.975 -7.014 -0.039 (0) - H[13C][18O]O2- 1.060e-07 9.694e-08 -6.975 -7.014 -0.039 (0) - Ca[13C]O3 6.157e-08 6.167e-08 -7.211 -7.210 0.001 (0) - [13C]O[18O] 4.635e-08 4.643e-08 -7.334 -7.333 0.001 (0) - [13C]O3-2 3.158e-08 2.212e-08 -7.501 -7.655 -0.155 (0) - CaH[13C][18O]O2+ 2.237e-09 2.053e-09 -8.650 -8.688 -0.037 (0) - CaH[13C]O2[18O]+ 2.237e-09 2.053e-09 -8.650 -8.688 -0.037 (0) - CaH[13C]O[18O]O+ 2.237e-09 2.053e-09 -8.650 -8.688 -0.037 (0) - Ca[13C]O2[18O] 3.685e-10 3.691e-10 -9.434 -9.433 0.001 (0) - H[13C][18O]O[18O]- 2.114e-10 1.934e-10 -9.675 -9.714 -0.039 (0) - H[13C]O[18O]2- 2.114e-10 1.934e-10 -9.675 -9.714 -0.039 (0) - H[13C][18O]2O- 2.114e-10 1.934e-10 -9.675 -9.714 -0.039 (0) - [13C]O2[18O]-2 1.890e-10 1.324e-10 -9.723 -9.878 -0.155 (0) -[14C](-4) 6.441e-33 - [14C]H4 6.441e-33 6.451e-33 -32.191 -32.190 0.001 (0) -[14C](4) 4.448e-17 - H[14C]O3- 3.593e-17 3.287e-17 -16.444 -16.483 -0.039 (0) - [14C]O2 7.477e-18 7.489e-18 -17.126 -17.126 0.001 (0) - CaH[14C]O3+ 7.588e-19 6.961e-19 -18.120 -18.157 -0.037 (0) - H[14C][18O]O2- 7.169e-20 6.559e-20 -19.145 -19.183 -0.039 (0) - H[14C]O2[18O]- 7.169e-20 6.559e-20 -19.145 -19.183 -0.039 (0) - H[14C]O[18O]O- 7.169e-20 6.559e-20 -19.145 -19.183 -0.039 (0) - Ca[14C]O3 4.160e-20 4.167e-20 -19.381 -19.380 0.001 (0) - [14C]O[18O] 3.109e-20 3.114e-20 -19.507 -19.507 0.001 (0) - [14C]O3-2 2.134e-20 1.495e-20 -19.671 -19.825 -0.155 (0) - CaH[14C]O[18O]O+ 1.514e-21 1.389e-21 -20.820 -20.857 -0.037 (0) - CaH[14C]O2[18O]+ 1.514e-21 1.389e-21 -20.820 -20.857 -0.037 (0) - CaH[14C][18O]O2+ 1.514e-21 1.389e-21 -20.820 -20.857 -0.037 (0) - Ca[14C]O2[18O] 2.490e-22 2.494e-22 -21.604 -21.603 0.001 (0) - H[14C][18O]O[18O]- 1.430e-22 1.309e-22 -21.845 -21.883 -0.039 (0) - H[14C][18O]2O- 1.430e-22 1.309e-22 -21.845 -21.883 -0.039 (0) - H[14C]O[18O]2- 1.430e-22 1.309e-22 -21.845 -21.883 -0.039 (0) - [14C]O2[18O]-2 1.277e-22 8.948e-23 -21.894 -22.048 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.002 -67.001 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.401 -69.400 0.001 (0) +[13C](-4) 1.880e-19 + [13C]H4 1.880e-19 1.883e-19 -18.726 -18.725 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.264e-31 + [14C]H4 1.264e-31 1.266e-31 -30.898 -30.898 0.001 (0) +[14C](4) 4.413e-17 + H[14C]O3- 3.565e-17 3.261e-17 -16.448 -16.487 -0.039 (0) + [14C]O2 7.417e-18 7.429e-18 -17.130 -17.129 0.001 (0) + CaH[14C]O3+ 7.527e-19 6.905e-19 -18.123 -18.161 -0.037 (0) + H[14C]O2[18O]- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) + H[14C]O[18O]O- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) + H[14C][18O]O2- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) + Ca[14C]O3 4.126e-20 4.133e-20 -19.384 -19.384 0.001 (0) + [14C]O[18O] 3.084e-20 3.089e-20 -19.511 -19.510 0.001 (0) + [14C]O3-2 2.117e-20 1.483e-20 -19.674 -19.829 -0.155 (0) + CaH[14C]O2[18O]+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0) + CaH[14C]O[18O]O+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0) + CaH[14C][18O]O2+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0) + Ca[14C]O2[18O] 2.470e-22 2.474e-22 -21.607 -21.607 0.001 (0) + H[14C]O[18O]2- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0) + H[14C][18O]2O- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0) + H[14C][18O]O[18O]- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0) + [14C]O2[18O]-2 1.267e-22 8.876e-23 -21.897 -22.052 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.753 -68.752 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.754 -71.753 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.401 -69.400 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.402 -72.401 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -17.16 -20.02 -2.86 [13C]H4 - [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.02 -22.53 -1.50 [14C][18O]2 - [14C]H4(g) -29.33 -32.19 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.87 -18.73 -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) -21.03 -22.53 -1.50 [14C][18O]2 + [14C]H4(g) -28.04 -30.90 -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) -69.46 -71.75 -2.29 [18O]2 + [18O]2(g) -70.11 -72.40 -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) -4.16 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.95 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + 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) -16.33 -8.63 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.12 -5.93 8.19 Ca[14C]O3 + 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) -15.21 -18.07 -2.86 CH4 + CH4(g) -13.91 -16.77 -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) -9.86 -13.01 -3.15 H2 + 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) -63.46 -66.35 -2.89 O2 - O[18O](g) -66.16 -69.05 -2.89 O[18O] + O2(g) -64.11 -67.00 -2.89 O2 + O[18O](g) -66.81 -69.70 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -17028,39 +16945,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.56e-06 5.56e-06 1.11e-02 - Ca[13C]O2[18O](s) 3.42e-08 3.42e-08 6.84e-05 - Ca[13C]O[18O]2(s) 7.02e-11 7.02e-11 1.40e-07 - Ca[13C][18O]3(s) 4.80e-14 4.80e-14 9.61e-11 - Ca[14C]O3(s) 3.47e-18 3.47e-18 6.95e-15 - Ca[14C]O2[18O](s) 1.01e-27 1.01e-29 2.02e-24 - Ca[14C]O[18O]2(s) 4.39e-23 4.39e-23 8.78e-20 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 3.44e-18 3.44e-18 6.89e-15 + Ca[14C]O2[18O](s) 2.12e-20 2.12e-20 4.24e-17 + Ca[14C]O[18O]2(s) 4.35e-23 4.35e-23 8.71e-20 + Ca[14C][18O]3(s) 2.98e-26 2.88e-26 5.96e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9881 permil - R(13C) 1.12669e-02 7.7539 permil - R(14C) 7.02150e-15 0.59712 pmc - R(18O) H2O(l) 1.99519e-03 -4.9896 permil + R(18O) 1.99520e-03 -4.9878 permil + R(13C) 1.11633e-02 -1.5137 permil + R(14C) 6.96111e-15 0.59199 pmc + R(18O) H2O(l) 1.99520e-03 -4.9893 permil R(18O) OH- 1.92123e-03 -41.877 permil - R(18O) H3O+ 2.04133e-03 18.018 permil - R(13C) CO2(aq) 1.11863e-02 0.54187 permil - R(14C) CO2(aq) 6.92128e-15 0.5886 pmc - R(18O) CO2(aq) 2.07916e-03 36.884 permil - R(18O) HCO3- 1.99519e-03 -4.9896 permil - R(13C) HCO3- 1.12836e-02 9.2465 permil - R(14C) HCO3- 7.04224e-15 0.59889 pmc - R(18O) CO3-2 1.99519e-03 -4.9896 permil - R(13C) CO3-2 1.12674e-02 7.7981 permil - R(14C) CO3-2 7.02204e-15 0.59717 pmc - R(13C) CH4(aq) 1.11863e-02 0.54187 permil - R(14C) CH4(aq) 6.92128e-15 0.5886 pmc + R(18O) H3O+ 2.04133e-03 18.019 permil + R(13C) CO2(aq) 1.10834e-02 -8.6595 permil + R(14C) CO2(aq) 6.86176e-15 0.58354 pmc + R(18O) CO2(aq) 2.07916e-03 36.885 permil + R(18O) HCO3- 1.99520e-03 -4.9893 permil + R(13C) HCO3- 1.11798e-02 -0.034937 permil + R(14C) HCO3- 6.98167e-15 0.59374 pmc + R(18O) CO3-2 1.99520e-03 -4.9893 permil + R(13C) CO3-2 1.11638e-02 -1.47 permil + R(14C) CO3-2 6.96165e-15 0.59203 pmc + R(13C) CH4(aq) 1.10834e-02 -8.6595 permil + R(14C) CH4(aq) 6.86176e-15 0.58354 pmc R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.13059e-02 11.245 permil - R(14C) Calcite 7.02689e-15 0.59758 pmc + R(13C) Calcite 1.12020e-02 1.9456 permil + R(14C) Calcite 7.00936e-15 0.59609 pmc --------------------------------Isotope Alphas--------------------------------- @@ -17071,158 +16988,158 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 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 -1.7252e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6065e-09 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 -4.774e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.3291e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.9952e-12 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) 1.0153 15.143 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.839e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.579e-05 6.560e-05 - [14C] 4.100e-17 4.088e-17 + [13C] 6.519e-05 6.500e-05 + [14C] 4.065e-17 4.053e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.095 Adjusted to redox equilibrium + pe = -2.245 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 + Iterations = 54 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.755e-18 - CH4 1.755e-18 1.758e-18 -17.756 -17.755 0.001 (0) -C(4) 5.839e-03 +C(-4) 2.803e-17 + CH4 2.803e-17 2.808e-17 -16.552 -16.552 0.001 (0) +C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.957e-04 9.973e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.121e-06 1.028e-06 -5.951 -5.988 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.152e-08 6.162e-08 -7.211 -7.210 0.001 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) -H(0) 2.311e-13 - H2 1.156e-13 1.158e-13 -12.937 -12.936 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.620e-13 + H2 2.310e-13 2.314e-13 -12.636 -12.636 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.510 -66.509 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.909 -68.908 0.001 (0) -[13C](-4) 1.963e-20 - [13C]H4 1.963e-20 1.966e-20 -19.707 -19.706 0.001 (0) -[13C](4) 6.579e-05 - H[13C]O3- 5.307e-05 4.855e-05 -4.275 -4.314 -0.039 (0) - [13C]O2 1.114e-05 1.116e-05 -4.953 -4.952 0.001 (0) - CaH[13C]O3+ 1.121e-06 1.028e-06 -5.951 -5.988 -0.037 (0) - H[13C]O[18O]O- 1.059e-07 9.686e-08 -6.975 -7.014 -0.039 (0) - H[13C][18O]O2- 1.059e-07 9.686e-08 -6.975 -7.014 -0.039 (0) - H[13C]O2[18O]- 1.059e-07 9.686e-08 -6.975 -7.014 -0.039 (0) - Ca[13C]O3 6.152e-08 6.162e-08 -7.211 -7.210 0.001 (0) - [13C]O[18O] 4.632e-08 4.639e-08 -7.334 -7.334 0.001 (0) - [13C]O3-2 3.156e-08 2.211e-08 -7.501 -7.655 -0.155 (0) - CaH[13C]O2[18O]+ 2.236e-09 2.051e-09 -8.651 -8.688 -0.037 (0) - CaH[13C]O[18O]O+ 2.236e-09 2.051e-09 -8.651 -8.688 -0.037 (0) - CaH[13C][18O]O2+ 2.236e-09 2.051e-09 -8.651 -8.688 -0.037 (0) - Ca[13C]O2[18O] 3.682e-10 3.688e-10 -9.434 -9.433 0.001 (0) - H[13C][18O]O[18O]- 2.112e-10 1.933e-10 -9.675 -9.714 -0.039 (0) - H[13C]O[18O]2- 2.112e-10 1.933e-10 -9.675 -9.714 -0.039 (0) - H[13C][18O]2O- 2.112e-10 1.933e-10 -9.675 -9.714 -0.039 (0) - [13C]O2[18O]-2 1.889e-10 1.323e-10 -9.724 -9.878 -0.155 (0) -[14C](-4) 1.215e-32 - [14C]H4 1.215e-32 1.217e-32 -31.916 -31.915 0.001 (0) -[14C](4) 4.100e-17 - H[14C]O3- 3.312e-17 3.030e-17 -16.480 -16.519 -0.039 (0) - [14C]O2 6.891e-18 6.903e-18 -17.162 -17.161 0.001 (0) - CaH[14C]O3+ 6.994e-19 6.416e-19 -18.155 -18.193 -0.037 (0) - H[14C][18O]O2- 6.608e-20 6.045e-20 -19.180 -19.219 -0.039 (0) - H[14C]O2[18O]- 6.608e-20 6.045e-20 -19.180 -19.219 -0.039 (0) - H[14C]O[18O]O- 6.608e-20 6.045e-20 -19.180 -19.219 -0.039 (0) - Ca[14C]O3 3.834e-20 3.840e-20 -19.416 -19.416 0.001 (0) - [14C]O[18O] 2.866e-20 2.870e-20 -19.543 -19.542 0.001 (0) - [14C]O3-2 1.967e-20 1.378e-20 -19.706 -19.861 -0.155 (0) - CaH[14C]O[18O]O+ 1.395e-21 1.280e-21 -20.855 -20.893 -0.037 (0) - CaH[14C]O2[18O]+ 1.395e-21 1.280e-21 -20.855 -20.893 -0.037 (0) - CaH[14C][18O]O2+ 1.395e-21 1.280e-21 -20.855 -20.893 -0.037 (0) - Ca[14C]O2[18O] 2.295e-22 2.299e-22 -21.639 -21.639 0.001 (0) - H[14C][18O]2O- 1.318e-22 1.206e-22 -21.880 -21.919 -0.039 (0) - H[14C]O[18O]2- 1.318e-22 1.206e-22 -21.880 -21.919 -0.039 (0) - H[14C][18O]O[18O]- 1.318e-22 1.206e-22 -21.880 -21.919 -0.039 (0) - [14C]O2[18O]-2 1.177e-22 8.247e-23 -21.929 -22.084 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.111 -67.110 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.510 -69.509 0.001 (0) +[13C](-4) 3.107e-19 + [13C]H4 3.107e-19 3.112e-19 -18.508 -18.507 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.924e-31 + [14C]H4 1.924e-31 1.927e-31 -30.716 -30.715 0.001 (0) +[14C](4) 4.065e-17 + H[14C]O3- 3.284e-17 3.004e-17 -16.484 -16.522 -0.039 (0) + [14C]O2 6.833e-18 6.844e-18 -17.165 -17.165 0.001 (0) + CaH[14C]O3+ 6.934e-19 6.361e-19 -18.159 -18.196 -0.037 (0) + H[14C]O2[18O]- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) + H[14C]O[18O]O- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) + H[14C][18O]O2- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) + Ca[14C]O3 3.801e-20 3.808e-20 -19.420 -19.419 0.001 (0) + [14C]O[18O] 2.841e-20 2.846e-20 -19.546 -19.546 0.001 (0) + [14C]O3-2 1.950e-20 1.366e-20 -19.710 -19.865 -0.155 (0) + CaH[14C]O2[18O]+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0) + CaH[14C]O[18O]O+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0) + CaH[14C][18O]O2+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0) + Ca[14C]O2[18O] 2.275e-22 2.279e-22 -21.643 -21.642 0.001 (0) + H[14C]O[18O]2- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0) + H[14C][18O]2O- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0) + H[14C][18O]O[18O]- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0) + [14C]O2[18O]-2 1.167e-22 8.177e-23 -21.933 -22.087 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.584e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.909 -68.908 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.910 -71.909 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.510 -69.509 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.511 -72.511 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -16.85 -19.71 -2.86 [13C]H4 - [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.65 -18.51 -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) -29.05 -31.91 -2.86 [14C]H4 - [14C]O2(g) -15.69 -17.16 -1.47 [14C]O2 - [14C]O[18O](g) -18.07 -19.86 -1.79 [14C]O[18O] - [18O]2(g) -69.62 -71.91 -2.29 [18O]2 + [14C]H4(g) -27.86 -30.72 -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) -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) -4.16 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.95 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + 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 @@ -17231,14 +17148,14 @@ O(0) 0.000e+00 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) -14.90 -17.76 -2.86 CH4 + 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) -9.79 -12.94 -3.15 H2 + 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) -63.62 -66.51 -2.89 O2 - O[18O](g) -66.32 -69.21 -2.89 O[18O] + O2(g) -64.22 -67.11 -2.89 O2 + O[18O](g) -66.92 -69.81 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -17262,6 +17179,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 68. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -17304,39 +17227,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.55e-06 5.55e-06 1.11e-02 - Ca[13C]O2[18O](s) 3.42e-08 3.42e-08 6.84e-05 - Ca[13C]O[18O]2(s) 7.02e-11 7.02e-11 1.40e-07 - Ca[13C][18O]3(s) 4.80e-14 4.80e-14 9.60e-11 - Ca[14C]O3(s) 3.20e-18 3.20e-18 6.40e-15 - Ca[14C]O2[18O](s) 1.97e-20 1.97e-20 3.94e-17 - Ca[14C]O[18O]2(s) 1.00e-27 0.00e+00 2.00e-24 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 3.17e-18 3.17e-18 6.35e-15 + Ca[14C]O2[18O](s) 1.95e-20 1.95e-20 3.91e-17 + Ca[14C]O[18O]2(s) 4.01e-23 4.01e-23 8.02e-20 + Ca[14C][18O]3(s) 2.74e-26 2.64e-26 5.49e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9879 permil - R(13C) 1.12589e-02 7.036 permil - R(14C) 6.46835e-15 0.55008 pmc - R(18O) H2O(l) 1.99520e-03 -4.9895 permil + R(18O) 1.99520e-03 -4.9876 permil + R(13C) 1.11634e-02 -1.5039 permil + R(14C) 6.41277e-15 0.54536 pmc + R(18O) H2O(l) 1.99520e-03 -4.9891 permil R(18O) OH- 1.92123e-03 -41.877 permil - R(18O) H3O+ 2.04133e-03 18.018 permil - R(13C) CO2(aq) 1.11783e-02 -0.17088 permil - R(14C) CO2(aq) 6.37603e-15 0.54223 pmc + R(18O) H3O+ 2.04133e-03 18.019 permil + R(13C) CO2(aq) 1.10835e-02 -8.6497 permil + R(14C) CO2(aq) 6.32125e-15 0.53757 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil - R(18O) HCO3- 1.99520e-03 -4.9895 permil - R(13C) HCO3- 1.12755e-02 8.5275 permil - R(14C) HCO3- 6.48746e-15 0.55171 pmc - R(18O) CO3-2 1.99520e-03 -4.9895 permil - R(13C) CO3-2 1.12594e-02 7.0802 permil - R(14C) CO3-2 6.46885e-15 0.55012 pmc - R(13C) CH4(aq) 1.11783e-02 -0.17088 permil - R(14C) CH4(aq) 6.37603e-15 0.54223 pmc + R(18O) HCO3- 1.99520e-03 -4.9891 permil + R(13C) HCO3- 1.11799e-02 -0.025043 permil + R(14C) HCO3- 6.43171e-15 0.54697 pmc + R(18O) CO3-2 1.99520e-03 -4.9891 permil + R(13C) CO3-2 1.11639e-02 -1.4601 permil + R(14C) CO3-2 6.41327e-15 0.5454 pmc + R(13C) CH4(aq) 1.10835e-02 -8.6497 permil + R(14C) CH4(aq) 6.32125e-15 0.53757 pmc R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.12979e-02 10.525 permil - R(14C) Calcite 6.51310e-15 0.55389 pmc + R(13C) Calcite 1.12021e-02 1.9556 permil + R(14C) Calcite 6.45722e-15 0.54914 pmc --------------------------------Isotope Alphas--------------------------------- @@ -17347,174 +17270,174 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 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 -1.6092e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5252e-09 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 -8.1046e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.0428e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.3291e-12 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 21.269 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.839e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.574e-05 6.555e-05 - [14C] 3.777e-17 3.766e-17 + [13C] 6.519e-05 6.500e-05 + [14C] 3.745e-17 3.734e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.073 Adjusted to redox equilibrium + pe = -2.243 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 83 + Iterations = 128 (229 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.178e-18 - CH4 1.178e-18 1.180e-18 -17.929 -17.928 0.001 (0) -C(4) 5.839e-03 +C(-4) 2.708e-17 + CH4 2.708e-17 2.712e-17 -16.567 -16.567 0.001 (0) +C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.957e-04 9.973e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.120e-06 1.027e-06 -5.951 -5.988 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.148e-08 6.158e-08 -7.211 -7.211 0.001 (0) - CaCO2[18O] 3.268e-08 3.273e-08 -7.486 -7.485 0.001 (0) -H(0) 2.092e-13 - H2 1.046e-13 1.048e-13 -12.980 -12.980 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.581e-13 + H2 2.290e-13 2.294e-13 -12.640 -12.639 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.423 -66.422 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.822 -68.821 0.001 (0) -[13C](-4) 1.317e-20 - [13C]H4 1.317e-20 1.319e-20 -19.881 -19.880 0.001 (0) -[13C](4) 6.574e-05 - H[13C]O3- 5.303e-05 4.851e-05 -4.275 -4.314 -0.039 (0) - [13C]O2 1.113e-05 1.115e-05 -4.953 -4.953 0.001 (0) - CaH[13C]O3+ 1.120e-06 1.027e-06 -5.951 -5.988 -0.037 (0) - H[13C][18O]O2- 1.058e-07 9.680e-08 -6.976 -7.014 -0.039 (0) - H[13C]O2[18O]- 1.058e-07 9.680e-08 -6.976 -7.014 -0.039 (0) - H[13C]O[18O]O- 1.058e-07 9.680e-08 -6.976 -7.014 -0.039 (0) - Ca[13C]O3 6.148e-08 6.158e-08 -7.211 -7.211 0.001 (0) - [13C]O[18O] 4.628e-08 4.636e-08 -7.335 -7.334 0.001 (0) - [13C]O3-2 3.154e-08 2.209e-08 -7.501 -7.656 -0.155 (0) - CaH[13C]O[18O]O+ 2.234e-09 2.050e-09 -8.651 -8.688 -0.037 (0) - CaH[13C][18O]O2+ 2.234e-09 2.050e-09 -8.651 -8.688 -0.037 (0) - CaH[13C]O2[18O]+ 2.234e-09 2.050e-09 -8.651 -8.688 -0.037 (0) - Ca[13C]O2[18O] 3.680e-10 3.686e-10 -9.434 -9.433 0.001 (0) - H[13C][18O]O[18O]- 2.111e-10 1.931e-10 -9.676 -9.714 -0.039 (0) - H[13C]O[18O]2- 2.111e-10 1.931e-10 -9.676 -9.714 -0.039 (0) - H[13C][18O]2O- 2.111e-10 1.931e-10 -9.676 -9.714 -0.039 (0) - [13C]O2[18O]-2 1.888e-10 1.322e-10 -9.724 -9.879 -0.155 (0) -[14C](-4) 7.511e-33 - [14C]H4 7.511e-33 7.523e-33 -32.124 -32.124 0.001 (0) -[14C](4) 3.777e-17 - H[14C]O3- 3.051e-17 2.791e-17 -16.516 -16.554 -0.039 (0) - [14C]O2 6.349e-18 6.359e-18 -17.197 -17.197 0.001 (0) - CaH[14C]O3+ 6.443e-19 5.910e-19 -18.191 -18.228 -0.037 (0) - H[14C][18O]O2- 6.087e-20 5.569e-20 -19.216 -19.254 -0.039 (0) - H[14C]O2[18O]- 6.087e-20 5.569e-20 -19.216 -19.254 -0.039 (0) - H[14C]O[18O]O- 6.087e-20 5.569e-20 -19.216 -19.254 -0.039 (0) - Ca[14C]O3 3.532e-20 3.538e-20 -19.452 -19.451 0.001 (0) - [14C]O[18O] 2.640e-20 2.644e-20 -19.578 -19.578 0.001 (0) - [14C]O3-2 1.812e-20 1.269e-20 -19.742 -19.896 -0.155 (0) - CaH[14C]O[18O]O+ 1.285e-21 1.179e-21 -20.891 -20.928 -0.037 (0) - CaH[14C]O2[18O]+ 1.285e-21 1.179e-21 -20.891 -20.928 -0.037 (0) - CaH[14C][18O]O2+ 1.285e-21 1.179e-21 -20.891 -20.928 -0.037 (0) - Ca[14C]O2[18O] 2.114e-22 2.118e-22 -21.675 -21.674 0.001 (0) - H[14C]O[18O]2- 1.215e-22 1.111e-22 -21.916 -21.954 -0.039 (0) - H[14C][18O]O[18O]- 1.215e-22 1.111e-22 -21.916 -21.954 -0.039 (0) - H[14C][18O]2O- 1.215e-22 1.111e-22 -21.916 -21.954 -0.039 (0) - [14C]O2[18O]-2 1.084e-22 7.597e-23 -21.965 -22.119 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.104 -67.103 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.503 -69.502 0.001 (0) +[13C](-4) 3.001e-19 + [13C]H4 3.001e-19 3.006e-19 -18.523 -18.522 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.712e-31 + [14C]H4 1.712e-31 1.714e-31 -30.767 -30.766 0.001 (0) +[14C](4) 3.745e-17 + H[14C]O3- 3.025e-17 2.768e-17 -16.519 -16.558 -0.039 (0) + [14C]O2 6.295e-18 6.305e-18 -17.201 -17.200 0.001 (0) + CaH[14C]O3+ 6.388e-19 5.860e-19 -18.195 -18.232 -0.037 (0) + H[14C]O2[18O]- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) + H[14C]O[18O]O- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) + H[14C][18O]O2- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) + Ca[14C]O3 3.502e-20 3.508e-20 -19.456 -19.455 0.001 (0) + [14C]O[18O] 2.618e-20 2.622e-20 -19.582 -19.581 0.001 (0) + [14C]O3-2 1.796e-20 1.258e-20 -19.746 -19.900 -0.155 (0) + CaH[14C]O2[18O]+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0) + CaH[14C]O[18O]O+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0) + CaH[14C][18O]O2+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0) + Ca[14C]O2[18O] 2.096e-22 2.100e-22 -21.679 -21.678 0.001 (0) + H[14C]O[18O]2- 1.204e-22 1.102e-22 -21.919 -21.958 -0.039 (0) + H[14C][18O]2O- 1.204e-22 1.102e-22 -21.919 -21.958 -0.039 (0) + H[14C][18O]O[18O]- 1.204e-22 1.102e-22 -21.919 -21.958 -0.039 (0) + [14C]O2[18O]-2 1.075e-22 7.533e-23 -21.968 -22.123 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.822 -68.821 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.823 -71.822 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.503 -69.502 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.504 -72.503 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -17.02 -19.88 -2.86 [13C]H4 - [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.09 -22.60 -1.50 [14C][18O]2 - [14C]H4(g) -29.26 -32.12 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.66 -18.52 -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) -27.91 -30.77 -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) -69.53 -71.82 -2.29 [18O]2 + [18O]2(g) -70.21 -72.50 -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) -1.95 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.26 -14.10 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.40 -8.70 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.19 -6.00 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.09 -11.40 7.69 Ca[14C]O[18O]2 + 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) -15.07 -17.93 -2.86 CH4 + CH4(g) -13.71 -16.57 -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) -9.83 -12.98 -3.15 H2 + 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) -63.53 -66.42 -2.89 O2 - O[18O](g) -66.23 -69.12 -2.89 O[18O] + O2(g) -64.21 -67.10 -2.89 O2 + O[18O](g) -66.91 -69.80 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -17580,39 +17503,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.55e-06 5.55e-06 1.11e-02 - Ca[13C]O2[18O](s) 3.42e-08 3.42e-08 6.83e-05 - Ca[13C]O[18O]2(s) 7.01e-11 7.01e-11 1.40e-07 - Ca[13C][18O]3(s) 4.80e-14 4.80e-14 9.60e-11 - Ca[14C]O3(s) 2.95e-18 2.95e-18 5.90e-15 - Ca[14C]O2[18O](s) 1.82e-20 1.82e-20 3.63e-17 - Ca[14C]O[18O]2(s) 3.73e-23 3.73e-23 7.45e-20 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.92e-18 2.92e-18 5.85e-15 + Ca[14C]O2[18O](s) 1.80e-20 1.80e-20 3.60e-17 + Ca[14C]O[18O]2(s) 3.70e-23 3.69e-23 7.39e-20 + Ca[14C][18O]3(s) 2.53e-26 2.43e-26 5.06e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9878 permil - R(13C) 1.12515e-02 6.3745 permil - R(14C) 5.95878e-15 0.50675 pmc - R(18O) H2O(l) 1.99520e-03 -4.9893 permil - R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) 1.99520e-03 -4.9875 permil + R(13C) 1.11635e-02 -1.4948 permil + R(14C) 5.90762e-15 0.5024 pmc + R(18O) H2O(l) 1.99520e-03 -4.989 permil + R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil - R(13C) CO2(aq) 1.11709e-02 -0.82765 permil - R(14C) CO2(aq) 5.87374e-15 0.49952 pmc + R(13C) CO2(aq) 1.10836e-02 -8.6406 permil + R(14C) CO2(aq) 5.82331e-15 0.49523 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil - R(18O) HCO3- 1.99520e-03 -4.9893 permil - R(13C) HCO3- 1.12681e-02 7.865 permil - R(14C) HCO3- 5.97638e-15 0.50824 pmc - R(18O) CO3-2 1.99520e-03 -4.9893 permil - R(13C) CO3-2 1.12520e-02 6.4187 permil - R(14C) CO3-2 5.95924e-15 0.50679 pmc - R(13C) CH4(aq) 1.11709e-02 -0.82765 permil - R(14C) CH4(aq) 5.87374e-15 0.49952 pmc + R(18O) HCO3- 1.99520e-03 -4.989 permil + R(13C) HCO3- 1.11800e-02 -0.015926 permil + R(14C) HCO3- 5.92507e-15 0.50388 pmc + R(18O) CO3-2 1.99520e-03 -4.989 permil + R(13C) CO3-2 1.11640e-02 -1.451 permil + R(14C) CO3-2 5.90808e-15 0.50244 pmc + R(13C) CH4(aq) 1.10836e-02 -8.6406 permil + R(14C) CH4(aq) 5.82331e-15 0.49523 pmc R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.12905e-02 9.8613 permil - R(14C) Calcite 6.00008e-15 0.51026 pmc + R(13C) Calcite 1.12022e-02 1.9647 permil + R(14C) Calcite 5.94857e-15 0.50588 pmc --------------------------------Isotope Alphas--------------------------------- @@ -17623,14 +17546,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 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 -1.7095e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6285e-09 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 -2.9976e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.9952e-12 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 @@ -17639,143 +17562,143 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.839e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.570e-05 6.551e-05 - [14C] 3.479e-17 3.469e-17 + [13C] 6.519e-05 6.500e-05 + [14C] 3.450e-17 3.440e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.122 Adjusted to redox equilibrium + pe = -2.272 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 52 + Iterations = 100 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.922e-18 - CH4 2.922e-18 2.927e-18 -17.534 -17.534 0.001 (0) -C(4) 5.839e-03 +C(-4) 4.638e-17 + CH4 4.638e-17 4.646e-17 -16.334 -16.333 0.001 (0) +C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.957e-04 9.973e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.676e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.119e-06 1.027e-06 -5.951 -5.989 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.144e-08 6.154e-08 -7.212 -7.211 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.625e-13 - H2 1.313e-13 1.315e-13 -12.882 -12.881 0.001 (0) +H(0) 5.240e-13 + H2 2.620e-13 2.624e-13 -12.582 -12.581 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.620 -66.620 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.019 -69.019 0.001 (0) -[13C](-4) 3.265e-20 - [13C]H4 3.265e-20 3.270e-20 -19.486 -19.485 0.001 (0) -[13C](4) 6.570e-05 - H[13C]O3- 5.299e-05 4.848e-05 -4.276 -4.314 -0.039 (0) - [13C]O2 1.112e-05 1.114e-05 -4.954 -4.953 0.001 (0) - CaH[13C]O3+ 1.119e-06 1.027e-06 -5.951 -5.989 -0.037 (0) - H[13C]O2[18O]- 1.057e-07 9.673e-08 -6.976 -7.014 -0.039 (0) - H[13C]O[18O]O- 1.057e-07 9.673e-08 -6.976 -7.014 -0.039 (0) - H[13C][18O]O2- 1.057e-07 9.673e-08 -6.976 -7.014 -0.039 (0) - Ca[13C]O3 6.144e-08 6.154e-08 -7.212 -7.211 0.001 (0) - [13C]O[18O] 4.625e-08 4.633e-08 -7.335 -7.334 0.001 (0) - [13C]O3-2 3.152e-08 2.208e-08 -7.501 -7.656 -0.155 (0) - CaH[13C][18O]O2+ 2.233e-09 2.048e-09 -8.651 -8.689 -0.037 (0) - CaH[13C]O2[18O]+ 2.233e-09 2.048e-09 -8.651 -8.689 -0.037 (0) - CaH[13C]O[18O]O+ 2.233e-09 2.048e-09 -8.651 -8.689 -0.037 (0) - Ca[13C]O2[18O] 3.677e-10 3.683e-10 -9.434 -9.434 0.001 (0) - H[13C][18O]O[18O]- 2.110e-10 1.930e-10 -9.676 -9.714 -0.039 (0) - H[13C]O[18O]2- 2.110e-10 1.930e-10 -9.676 -9.714 -0.039 (0) - H[13C][18O]2O- 2.110e-10 1.930e-10 -9.676 -9.714 -0.039 (0) - [13C]O2[18O]-2 1.886e-10 1.322e-10 -9.724 -9.879 -0.155 (0) -[14C](-4) 1.717e-32 - [14C]H4 1.717e-32 1.719e-32 -31.765 -31.765 0.001 (0) -[14C](4) 3.479e-17 - H[14C]O3- 2.811e-17 2.571e-17 -16.551 -16.590 -0.039 (0) - [14C]O2 5.848e-18 5.858e-18 -17.233 -17.232 0.001 (0) - CaH[14C]O3+ 5.935e-19 5.445e-19 -18.227 -18.264 -0.037 (0) - H[14C][18O]O2- 5.608e-20 5.130e-20 -19.251 -19.290 -0.039 (0) - H[14C]O2[18O]- 5.608e-20 5.130e-20 -19.251 -19.290 -0.039 (0) - H[14C]O[18O]O- 5.608e-20 5.130e-20 -19.251 -19.290 -0.039 (0) - Ca[14C]O3 3.254e-20 3.259e-20 -19.488 -19.487 0.001 (0) - [14C]O[18O] 2.432e-20 2.436e-20 -19.614 -19.613 0.001 (0) - [14C]O3-2 1.669e-20 1.169e-20 -19.778 -19.932 -0.155 (0) - CaH[14C]O[18O]O+ 1.184e-21 1.086e-21 -20.927 -20.964 -0.037 (0) - CaH[14C]O2[18O]+ 1.184e-21 1.086e-21 -20.927 -20.964 -0.037 (0) - CaH[14C][18O]O2+ 1.184e-21 1.086e-21 -20.927 -20.964 -0.037 (0) - Ca[14C]O2[18O] 1.948e-22 1.951e-22 -21.711 -21.710 0.001 (0) - H[14C][18O]O[18O]- 1.119e-22 1.024e-22 -21.951 -21.990 -0.039 (0) - H[14C][18O]2O- 1.119e-22 1.024e-22 -21.951 -21.990 -0.039 (0) - H[14C]O[18O]2- 1.119e-22 1.024e-22 -21.951 -21.990 -0.039 (0) - [14C]O2[18O]-2 9.991e-23 6.999e-23 -22.000 -22.155 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.221 -67.220 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.620 -69.619 0.001 (0) +[13C](-4) 5.141e-19 + [13C]H4 5.141e-19 5.149e-19 -18.289 -18.288 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.701e-31 + [14C]H4 2.701e-31 2.705e-31 -30.568 -30.568 0.001 (0) +[14C](4) 3.450e-17 + H[14C]O3- 2.787e-17 2.550e-17 -16.555 -16.594 -0.039 (0) + [14C]O2 5.799e-18 5.808e-18 -17.237 -17.236 0.001 (0) + CaH[14C]O3+ 5.885e-19 5.398e-19 -18.230 -18.268 -0.037 (0) + H[14C]O2[18O]- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) + H[14C]O[18O]O- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) + H[14C][18O]O2- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) + Ca[14C]O3 3.226e-20 3.231e-20 -19.491 -19.491 0.001 (0) + [14C]O[18O] 2.411e-20 2.415e-20 -19.618 -19.617 0.001 (0) + [14C]O3-2 1.655e-20 1.159e-20 -19.781 -19.936 -0.155 (0) + CaH[14C]O2[18O]+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0) + CaH[14C]O[18O]O+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0) + CaH[14C][18O]O2+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0) + Ca[14C]O2[18O] 1.931e-22 1.934e-22 -21.714 -21.714 0.001 (0) + H[14C]O[18O]2- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0) + H[14C][18O]2O- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0) + H[14C][18O]O[18O]- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0) + [14C]O2[18O]-2 9.906e-23 6.939e-23 -22.004 -22.159 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.019 -69.019 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.020 -72.020 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.620 -69.619 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.621 -72.620 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -16.63 -19.49 -2.86 [13C]H4 - [13C]O2(g) -3.48 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.13 -22.63 -1.50 [14C][18O]2 - [14C]H4(g) -28.90 -31.76 -2.86 [14C]H4 - [14C]O2(g) -15.76 -17.23 -1.47 [14C]O2 - [14C]O[18O](g) -18.15 -19.93 -1.79 [14C]O[18O] - [18O]2(g) -69.73 -72.02 -2.29 [18O]2 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.43 -18.29 -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) -21.13 -22.64 -1.50 [14C][18O]2 + [14C]H4(g) -27.71 -30.57 -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) -70.33 -72.62 -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) -1.95 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.29 -14.14 8.15 Ca[14C][18O]3 + 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 @@ -17783,14 +17706,14 @@ O(0) 0.000e+00 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) -14.67 -17.53 -2.86 CH4 + CH4(g) -13.47 -16.33 -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) -9.73 -12.88 -3.15 H2 + H2(g) -9.43 -12.58 -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) -63.73 -66.62 -2.89 O2 - O[18O](g) -66.43 -69.32 -2.89 O[18O] + O2(g) -64.33 -67.22 -2.89 O2 + O[18O](g) -67.03 -69.92 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -17862,39 +17785,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.54e-06 5.54e-06 1.11e-02 - Ca[13C]O2[18O](s) 3.41e-08 3.41e-08 6.83e-05 - Ca[13C]O[18O]2(s) 7.01e-11 7.01e-11 1.40e-07 - Ca[13C][18O]3(s) 4.80e-14 4.80e-14 9.59e-11 - Ca[14C]O3(s) 2.72e-18 2.72e-18 5.43e-15 - Ca[14C]O2[18O](s) 1.67e-20 1.67e-20 3.35e-17 - Ca[14C]O[18O]2(s) 3.43e-23 3.43e-23 6.87e-20 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.69e-18 2.69e-18 5.39e-15 + Ca[14C]O2[18O](s) 1.66e-20 1.66e-20 3.32e-17 + Ca[14C]O[18O]2(s) 3.40e-23 3.40e-23 6.81e-20 + Ca[14C][18O]3(s) 2.33e-26 2.23e-26 4.66e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9877 permil - R(13C) 1.12447e-02 5.765 permil - R(14C) 5.48936e-15 0.46683 pmc - R(18O) H2O(l) 1.99520e-03 -4.9892 permil - R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) 1.99520e-03 -4.9873 permil + R(13C) 1.11636e-02 -1.4864 permil + R(14C) 5.44227e-15 0.46282 pmc + R(18O) H2O(l) 1.99520e-03 -4.9889 permil + R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil - R(13C) CO2(aq) 1.11642e-02 -1.4328 permil - R(14C) CO2(aq) 5.41101e-15 0.46016 pmc + R(13C) CO2(aq) 1.10837e-02 -8.6323 permil + R(14C) CO2(aq) 5.36459e-15 0.45622 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil - R(18O) HCO3- 1.99520e-03 -4.9892 permil - R(13C) HCO3- 1.12613e-02 7.2546 permil - R(14C) HCO3- 5.50557e-15 0.46821 pmc - R(18O) CO3-2 1.99520e-03 -4.9892 permil - R(13C) CO3-2 1.12451e-02 5.8091 permil - R(14C) CO3-2 5.48978e-15 0.46686 pmc - R(13C) CH4(aq) 1.11642e-02 -1.4328 permil - R(14C) CH4(aq) 5.41101e-15 0.46016 pmc - R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.12836e-02 9.2496 permil - R(14C) Calcite 5.52740e-15 0.47006 pmc + R(18O) HCO3- 1.99520e-03 -4.9889 permil + R(13C) HCO3- 1.11801e-02 -0.0075245 permil + R(14C) HCO3- 5.45834e-15 0.46419 pmc + R(18O) CO3-2 1.99520e-03 -4.9889 permil + R(13C) CO3-2 1.11641e-02 -1.4426 permil + R(14C) CO3-2 5.44269e-15 0.46286 pmc + R(13C) CH4(aq) 1.10837e-02 -8.6323 permil + R(14C) CH4(aq) 5.36459e-15 0.45622 pmc + R(18O) Calcite 2.05264e-03 23.658 permil + R(13C) Calcite 1.12023e-02 1.9731 permil + R(14C) Calcite 5.47999e-15 0.46603 pmc --------------------------------Isotope Alphas--------------------------------- @@ -17905,14 +17828,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 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 -1.7487e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6535e-09 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 -1.1213e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.3426e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.4211e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.2188e-12 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 @@ -17921,158 +17844,158 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.839e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.566e-05 6.547e-05 - [14C] 3.205e-17 3.196e-17 + [13C] 6.519e-05 6.500e-05 + [14C] 3.178e-17 3.169e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.163 Adjusted to redox equilibrium + pe = -2.275 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.451e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 21 (122 overall) + Iterations = 78 (179 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.167e-18 - CH4 6.167e-18 6.177e-18 -17.210 -17.209 0.001 (0) -C(4) 5.839e-03 +C(-4) 4.914e-17 + CH4 4.914e-17 4.923e-17 -16.309 -16.308 0.001 (0) +C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.957e-04 9.973e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.118e-06 1.026e-06 -5.951 -5.989 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.140e-08 6.150e-08 -7.212 -7.211 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.164e-13 - H2 1.582e-13 1.585e-13 -12.801 -12.800 0.001 (0) +H(0) 5.317e-13 + H2 2.658e-13 2.663e-13 -12.575 -12.575 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.782 -66.782 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.181 -69.181 0.001 (0) -[13C](-4) 6.885e-20 - [13C]H4 6.885e-20 6.896e-20 -19.162 -19.161 0.001 (0) -[13C](4) 6.566e-05 - H[13C]O3- 5.296e-05 4.845e-05 -4.276 -4.315 -0.039 (0) - [13C]O2 1.112e-05 1.113e-05 -4.954 -4.953 0.001 (0) - CaH[13C]O3+ 1.118e-06 1.026e-06 -5.951 -5.989 -0.037 (0) - H[13C]O[18O]O- 1.057e-07 9.667e-08 -6.976 -7.015 -0.039 (0) - H[13C][18O]O2- 1.057e-07 9.667e-08 -6.976 -7.015 -0.039 (0) - H[13C]O2[18O]- 1.057e-07 9.667e-08 -6.976 -7.015 -0.039 (0) - Ca[13C]O3 6.140e-08 6.150e-08 -7.212 -7.211 0.001 (0) - [13C]O[18O] 4.622e-08 4.630e-08 -7.335 -7.334 0.001 (0) - [13C]O3-2 3.150e-08 2.206e-08 -7.502 -7.656 -0.155 (0) - CaH[13C]O2[18O]+ 2.231e-09 2.047e-09 -8.651 -8.689 -0.037 (0) - CaH[13C]O[18O]O+ 2.231e-09 2.047e-09 -8.651 -8.689 -0.037 (0) - CaH[13C][18O]O2+ 2.231e-09 2.047e-09 -8.651 -8.689 -0.037 (0) - Ca[13C]O2[18O] 3.675e-10 3.681e-10 -9.435 -9.434 0.001 (0) - H[13C][18O]O[18O]- 2.108e-10 1.929e-10 -9.676 -9.715 -0.039 (0) - H[13C]O[18O]2- 2.108e-10 1.929e-10 -9.676 -9.715 -0.039 (0) - H[13C][18O]2O- 2.108e-10 1.929e-10 -9.676 -9.715 -0.039 (0) - [13C]O2[18O]-2 1.885e-10 1.321e-10 -9.725 -9.879 -0.155 (0) -[14C](-4) 3.337e-32 - [14C]H4 3.337e-32 3.343e-32 -31.477 -31.476 0.001 (0) -[14C](4) 3.205e-17 - H[14C]O3- 2.589e-17 2.369e-17 -16.587 -16.625 -0.039 (0) - [14C]O2 5.388e-18 5.397e-18 -17.269 -17.268 0.001 (0) - CaH[14C]O3+ 5.468e-19 5.016e-19 -18.262 -18.300 -0.037 (0) - H[14C][18O]O2- 5.166e-20 4.726e-20 -19.287 -19.325 -0.039 (0) - H[14C]O2[18O]- 5.166e-20 4.726e-20 -19.287 -19.325 -0.039 (0) - H[14C]O[18O]O- 5.166e-20 4.726e-20 -19.287 -19.325 -0.039 (0) - Ca[14C]O3 2.997e-20 3.002e-20 -19.523 -19.523 0.001 (0) - [14C]O[18O] 2.240e-20 2.244e-20 -19.650 -19.649 0.001 (0) - [14C]O3-2 1.538e-20 1.077e-20 -19.813 -19.968 -0.155 (0) - CaH[14C]O[18O]O+ 1.091e-21 1.001e-21 -20.962 -21.000 -0.037 (0) - CaH[14C]O2[18O]+ 1.091e-21 1.001e-21 -20.962 -21.000 -0.037 (0) - CaH[14C][18O]O2+ 1.091e-21 1.001e-21 -20.962 -21.000 -0.037 (0) - Ca[14C]O2[18O] 1.794e-22 1.797e-22 -21.746 -21.745 0.001 (0) - H[14C][18O]2O- 1.031e-22 9.430e-23 -21.987 -22.025 -0.039 (0) - H[14C]O[18O]2- 1.031e-22 9.430e-23 -21.987 -22.025 -0.039 (0) - H[14C][18O]O[18O]- 1.031e-22 9.430e-23 -21.987 -22.025 -0.039 (0) - [14C]O2[18O]-2 9.204e-23 6.448e-23 -22.036 -22.191 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.233 -67.232 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.632 -69.631 0.001 (0) +[13C](-4) 5.447e-19 + [13C]H4 5.447e-19 5.456e-19 -18.264 -18.263 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.636e-31 + [14C]H4 2.636e-31 2.641e-31 -30.579 -30.578 0.001 (0) +[14C](4) 3.178e-17 + H[14C]O3- 2.567e-17 2.349e-17 -16.591 -16.629 -0.039 (0) + [14C]O2 5.342e-18 5.351e-18 -17.272 -17.272 0.001 (0) + CaH[14C]O3+ 5.421e-19 4.973e-19 -18.266 -18.303 -0.037 (0) + H[14C]O2[18O]- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) + H[14C]O[18O]O- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) + H[14C][18O]O2- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) + Ca[14C]O3 2.972e-20 2.977e-20 -19.527 -19.526 0.001 (0) + [14C]O[18O] 2.221e-20 2.225e-20 -19.653 -19.653 0.001 (0) + [14C]O3-2 1.525e-20 1.068e-20 -19.817 -19.971 -0.155 (0) + CaH[14C]O2[18O]+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0) + CaH[14C]O[18O]O+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0) + CaH[14C][18O]O2+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0) + Ca[14C]O2[18O] 1.779e-22 1.782e-22 -21.750 -21.749 0.001 (0) + H[14C]O[18O]2- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0) + H[14C][18O]2O- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0) + H[14C][18O]O[18O]- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0) + [14C]O2[18O]-2 9.125e-23 6.393e-23 -22.040 -22.194 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.181 -69.181 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.182 -72.182 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.632 -69.631 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.633 -72.632 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -16.30 -19.16 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.16 -22.67 -1.50 [14C][18O]2 - [14C]H4(g) -28.62 -31.48 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.40 -18.26 -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) -27.72 -30.58 -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) -69.89 -72.18 -2.29 [18O]2 + [18O]2(g) -70.34 -72.63 -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) -6.85 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.33 -14.17 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.48 -8.77 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.27 -6.07 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.16 -11.47 7.69 Ca[14C]O[18O]2 + 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) -14.35 -17.21 -2.86 CH4 + CH4(g) -13.45 -16.31 -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) -9.65 -12.80 -3.15 H2 + 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) -63.89 -66.78 -2.89 O2 - O[18O](g) -66.59 -69.48 -2.89 O[18O] + O2(g) -64.34 -67.23 -2.89 O2 + O[18O](g) -67.04 -69.93 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18096,12 +18019,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 71. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -18144,39 +18061,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.54e-06 5.54e-06 1.11e-02 - Ca[13C]O2[18O](s) 3.41e-08 3.41e-08 6.82e-05 - Ca[13C]O[18O]2(s) 7.00e-11 7.00e-11 1.40e-07 - Ca[13C][18O]3(s) 4.79e-14 4.79e-14 9.59e-11 - Ca[14C]O3(s) 2.50e-18 2.50e-18 5.00e-15 - Ca[14C]O2[18O](s) 1.54e-20 1.54e-20 3.08e-17 - Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.48e-18 2.48e-18 4.96e-15 + Ca[14C]O2[18O](s) 1.53e-20 1.53e-20 3.06e-17 + Ca[14C]O[18O]2(s) 3.14e-23 3.14e-23 6.27e-20 + Ca[14C][18O]3(s) 2.15e-26 2.05e-26 4.29e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9875 permil - R(13C) 1.12384e-02 5.2033 permil - R(14C) 5.05692e-15 0.43005 pmc - R(18O) H2O(l) 1.99520e-03 -4.9891 permil + R(18O) 1.99520e-03 -4.9872 permil + R(13C) 1.11637e-02 -1.4786 permil + R(14C) 5.01357e-15 0.42636 pmc + R(18O) H2O(l) 1.99520e-03 -4.9887 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil - R(13C) CO2(aq) 1.11579e-02 -1.9905 permil - R(14C) CO2(aq) 4.98475e-15 0.42391 pmc + R(13C) CO2(aq) 1.10838e-02 -8.6246 permil + R(14C) CO2(aq) 4.94201e-15 0.42028 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil - R(18O) HCO3- 1.99520e-03 -4.9891 permil - R(13C) HCO3- 1.12550e-02 6.6921 permil - R(14C) HCO3- 5.07186e-15 0.43132 pmc - R(18O) CO3-2 1.99520e-03 -4.9891 permil - R(13C) CO3-2 1.12389e-02 5.2474 permil - R(14C) CO3-2 5.05731e-15 0.43008 pmc - R(13C) CH4(aq) 1.11579e-02 -1.9905 permil - R(14C) CH4(aq) 4.98475e-15 0.42391 pmc - R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.12773e-02 8.686 permil - R(14C) Calcite 5.09191e-15 0.43303 pmc + R(18O) HCO3- 1.99520e-03 -4.9887 permil + R(13C) HCO3- 1.11802e-02 0.00021706 permil + R(14C) HCO3- 5.02838e-15 0.42762 pmc + R(18O) CO3-2 1.99520e-03 -4.9887 permil + R(13C) CO3-2 1.11642e-02 -1.4349 permil + R(14C) CO3-2 5.01395e-15 0.4264 pmc + R(13C) CH4(aq) 1.10838e-02 -8.6246 permil + R(14C) CH4(aq) 4.94201e-15 0.42028 pmc + R(18O) Calcite 2.05264e-03 23.658 permil + R(13C) Calcite 1.12023e-02 1.9809 permil + R(14C) Calcite 5.04831e-15 0.42932 pmc --------------------------------Isotope Alphas--------------------------------- @@ -18187,159 +18104,159 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 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 -1.6063e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7574e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.5519e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.5321e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-12 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 21.269 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.839e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.562e-05 6.543e-05 - [14C] 2.953e-17 2.944e-17 + [13C] 6.519e-05 6.500e-05 + [14C] 2.928e-17 2.919e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.199 Adjusted to redox equilibrium + pe = -2.265 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.449e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 37 (138 overall) + Iterations = 76 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.210e-17 - CH4 1.210e-17 1.212e-17 -16.917 -16.917 0.001 (0) -C(4) 5.839e-03 +C(-4) 4.078e-17 + CH4 4.078e-17 4.085e-17 -16.390 -16.389 0.001 (0) +C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.957e-04 9.973e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.118e-06 1.025e-06 -5.952 -5.989 -0.037 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.136e-08 6.147e-08 -7.212 -7.211 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.745e-13 - H2 1.872e-13 1.876e-13 -12.728 -12.727 0.001 (0) +H(0) 5.074e-13 + H2 2.537e-13 2.541e-13 -12.596 -12.595 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.929 -66.928 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.328 -69.327 0.001 (0) -[13C](-4) 1.350e-19 - [13C]H4 1.350e-19 1.352e-19 -18.870 -18.869 0.001 (0) -[13C](4) 6.562e-05 - H[13C]O3- 5.293e-05 4.843e-05 -4.276 -4.315 -0.039 (0) - [13C]O2 1.111e-05 1.113e-05 -4.954 -4.954 0.001 (0) - CaH[13C]O3+ 1.118e-06 1.025e-06 -5.952 -5.989 -0.037 (0) - H[13C][18O]O2- 1.056e-07 9.662e-08 -6.976 -7.015 -0.039 (0) - H[13C]O2[18O]- 1.056e-07 9.662e-08 -6.976 -7.015 -0.039 (0) - H[13C]O[18O]O- 1.056e-07 9.662e-08 -6.976 -7.015 -0.039 (0) - Ca[13C]O3 6.136e-08 6.147e-08 -7.212 -7.211 0.001 (0) - [13C]O[18O] 4.620e-08 4.628e-08 -7.335 -7.335 0.001 (0) - [13C]O3-2 3.148e-08 2.205e-08 -7.502 -7.657 -0.155 (0) - CaH[13C]O[18O]O+ 2.230e-09 2.046e-09 -8.652 -8.689 -0.037 (0) - CaH[13C][18O]O2+ 2.230e-09 2.046e-09 -8.652 -8.689 -0.037 (0) - CaH[13C]O2[18O]+ 2.230e-09 2.046e-09 -8.652 -8.689 -0.037 (0) - Ca[13C]O2[18O] 3.673e-10 3.679e-10 -9.435 -9.434 0.001 (0) - H[13C][18O]O[18O]- 2.107e-10 1.928e-10 -9.676 -9.715 -0.039 (0) - H[13C]O[18O]2- 2.107e-10 1.928e-10 -9.676 -9.715 -0.039 (0) - H[13C][18O]2O- 2.107e-10 1.928e-10 -9.676 -9.715 -0.039 (0) - [13C]O2[18O]-2 1.884e-10 1.320e-10 -9.725 -9.879 -0.155 (0) -[14C](-4) 6.030e-32 - [14C]H4 6.030e-32 6.040e-32 -31.220 -31.219 0.001 (0) -[14C](4) 2.953e-17 - H[14C]O3- 2.385e-17 2.182e-17 -16.622 -16.661 -0.039 (0) - [14C]O2 4.963e-18 4.972e-18 -17.304 -17.304 0.001 (0) - CaH[14C]O3+ 5.037e-19 4.621e-19 -18.298 -18.335 -0.037 (0) - H[14C][18O]O2- 4.759e-20 4.354e-20 -19.322 -19.361 -0.039 (0) - H[14C]O2[18O]- 4.759e-20 4.354e-20 -19.322 -19.361 -0.039 (0) - H[14C]O[18O]O- 4.759e-20 4.354e-20 -19.322 -19.361 -0.039 (0) - Ca[14C]O3 2.761e-20 2.766e-20 -19.559 -19.558 0.001 (0) - [14C]O[18O] 2.064e-20 2.067e-20 -19.685 -19.685 0.001 (0) - [14C]O3-2 1.417e-20 9.923e-21 -19.849 -20.003 -0.155 (0) - CaH[14C]O[18O]O+ 1.005e-21 9.219e-22 -20.998 -21.035 -0.037 (0) - CaH[14C]O2[18O]+ 1.005e-21 9.219e-22 -20.998 -21.035 -0.037 (0) - CaH[14C][18O]O2+ 1.005e-21 9.219e-22 -20.998 -21.035 -0.037 (0) - Ca[14C]O2[18O] 1.653e-22 1.656e-22 -21.782 -21.781 0.001 (0) - H[14C]O[18O]2- 9.496e-23 8.687e-23 -22.022 -22.061 -0.039 (0) - H[14C][18O]O[18O]- 9.496e-23 8.687e-23 -22.022 -22.061 -0.039 (0) - H[14C][18O]2O- 9.496e-23 8.687e-23 -22.022 -22.061 -0.039 (0) - [14C]O2[18O]-2 8.479e-23 5.940e-23 -22.072 -22.226 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.193 -67.192 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.592 -69.591 0.001 (0) +[13C](-4) 4.520e-19 + [13C]H4 4.520e-19 4.528e-19 -18.345 -18.344 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.016e-31 + [14C]H4 2.016e-31 2.019e-31 -30.696 -30.695 0.001 (0) +[14C](4) 2.928e-17 + H[14C]O3- 2.365e-17 2.164e-17 -16.626 -16.665 -0.039 (0) + [14C]O2 4.921e-18 4.929e-18 -17.308 -17.307 0.001 (0) + CaH[14C]O3+ 4.994e-19 4.581e-19 -18.302 -18.339 -0.037 (0) + H[14C]O2[18O]- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) + H[14C]O[18O]O- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) + H[14C][18O]O2- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) + Ca[14C]O3 2.738e-20 2.742e-20 -19.563 -19.562 0.001 (0) + [14C]O[18O] 2.046e-20 2.050e-20 -19.689 -19.688 0.001 (0) + [14C]O3-2 1.404e-20 9.839e-21 -19.852 -20.007 -0.155 (0) + CaH[14C]O2[18O]+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0) + CaH[14C]O[18O]O+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0) + CaH[14C][18O]O2+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0) + Ca[14C]O2[18O] 1.639e-22 1.641e-22 -21.785 -21.785 0.001 (0) + H[14C]O[18O]2- 9.415e-23 8.613e-23 -22.026 -22.065 -0.039 (0) + H[14C][18O]2O- 9.415e-23 8.613e-23 -22.026 -22.065 -0.039 (0) + H[14C][18O]O[18O]- 9.415e-23 8.613e-23 -22.026 -22.065 -0.039 (0) + [14C]O2[18O]-2 8.407e-23 5.889e-23 -22.075 -22.230 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.140e-06 4.147e-06 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.981e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.328 -69.327 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.329 -72.328 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.592 -69.591 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.593 -72.592 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -16.01 -18.87 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.20 -22.70 -1.50 [14C][18O]2 - [14C]H4(g) -28.36 -31.22 -2.86 [14C]H4 - [14C]O2(g) -15.83 -17.30 -1.47 [14C]O2 - [14C]O[18O](g) -18.22 -20.00 -1.79 [14C]O[18O] - [18O]2(g) -70.04 -72.33 -2.29 [18O]2 + [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) -21.20 -22.71 -1.50 [14C][18O]2 + [14C]H4(g) -27.83 -30.69 -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) -70.30 -72.59 -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) -6.85 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.36 -14.21 8.15 Ca[14C][18O]3 + 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 @@ -18347,14 +18264,14 @@ O(0) 0.000e+00 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) -14.06 -16.92 -2.86 CH4 + CH4(g) -13.53 -16.39 -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) -9.58 -12.73 -3.15 H2 + 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) -64.04 -66.93 -2.89 O2 - O[18O](g) -66.74 -69.63 -2.89 O[18O] + O2(g) -64.30 -67.19 -2.89 O2 + O[18O](g) -67.00 -69.89 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18426,39 +18343,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.54e-06 5.54e-06 1.11e-02 - Ca[13C]O2[18O](s) 3.41e-08 3.41e-08 6.82e-05 - Ca[13C]O[18O]2(s) 7.00e-11 7.00e-11 1.40e-07 - Ca[13C][18O]3(s) 4.79e-14 4.79e-14 9.58e-11 - Ca[14C]O3(s) 2.31e-18 2.31e-18 4.61e-15 - Ca[14C]O2[18O](s) 1.42e-20 1.42e-20 2.84e-17 - Ca[14C]O[18O]2(s) 2.91e-23 2.91e-23 5.83e-20 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.29e-18 2.29e-18 4.57e-15 + Ca[14C]O2[18O](s) 1.41e-20 1.41e-20 2.81e-17 + Ca[14C]O[18O]2(s) 2.89e-23 2.89e-23 5.78e-20 + Ca[14C][18O]3(s) 1.98e-26 1.88e-26 3.95e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9874 permil - R(13C) 1.12326e-02 4.6857 permil - R(14C) 4.65855e-15 0.39617 pmc - R(18O) H2O(l) 1.99520e-03 -4.9889 permil + R(18O) 1.99520e-03 -4.9871 permil + R(13C) 1.11637e-02 -1.4715 permil + R(14C) 4.61864e-15 0.39278 pmc + R(18O) H2O(l) 1.99520e-03 -4.9886 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil - R(13C) CO2(aq) 1.11522e-02 -2.5044 permil - R(14C) CO2(aq) 4.59206e-15 0.39052 pmc - R(18O) CO2(aq) 2.07916e-03 36.885 permil - R(18O) HCO3- 1.99520e-03 -4.9889 permil - R(13C) HCO3- 1.12492e-02 6.1737 permil - R(14C) HCO3- 4.67231e-15 0.39734 pmc - R(18O) CO3-2 1.99520e-03 -4.9889 permil - R(13C) CO3-2 1.12331e-02 4.7298 permil - R(14C) CO3-2 4.65891e-15 0.3962 pmc - R(13C) CH4(aq) 1.11522e-02 -2.5044 permil - R(14C) CH4(aq) 4.59206e-15 0.39052 pmc + R(13C) CO2(aq) 1.10839e-02 -8.6176 permil + R(14C) CO2(aq) 4.55272e-15 0.38717 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.9886 permil + R(13C) HCO3- 1.11803e-02 0.0073507 permil + R(14C) HCO3- 4.63228e-15 0.39394 pmc + R(18O) CO3-2 1.99520e-03 -4.9886 permil + R(13C) CO3-2 1.11642e-02 -1.4277 permil + R(14C) CO3-2 4.61899e-15 0.39281 pmc + R(13C) CH4(aq) 1.10839e-02 -8.6176 permil + R(14C) CH4(aq) 4.55272e-15 0.38717 pmc R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.12715e-02 8.1666 permil - R(14C) Calcite 4.69084e-15 0.39892 pmc + R(13C) Calcite 1.12024e-02 1.988 permil + R(14C) Calcite 4.65065e-15 0.3955 pmc --------------------------------Isotope Alphas--------------------------------- @@ -18469,14 +18386,14 @@ Calcite 5.00e-04 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-13 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 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 -1.7628e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6239e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.4377e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.7756e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-12 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 @@ -18485,158 +18402,158 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.839e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.559e-05 6.540e-05 - [14C] 2.720e-17 2.712e-17 + [13C] 6.519e-05 6.500e-05 + [14C] 2.697e-17 2.689e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.240 Adjusted to redox equilibrium + pe = -2.259 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.449e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 44 (145 overall) + Iterations = 69 (170 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.547e-17 - CH4 2.547e-17 2.552e-17 -16.594 -16.593 0.001 (0) -C(4) 5.839e-03 +C(-4) 3.600e-17 + CH4 3.600e-17 3.606e-17 -16.444 -16.443 0.001 (0) +C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.957e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.117e-06 1.025e-06 -5.952 -5.989 -0.037 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.133e-08 6.143e-08 -7.212 -7.212 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.511e-13 - H2 2.256e-13 2.259e-13 -12.647 -12.646 0.001 (0) +H(0) 4.919e-13 + H2 2.459e-13 2.463e-13 -12.609 -12.608 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.090 -67.090 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.489 -69.489 0.001 (0) -[13C](-4) 2.841e-19 - [13C]H4 2.841e-19 2.846e-19 -18.547 -18.546 0.001 (0) -[13C](4) 6.559e-05 - H[13C]O3- 5.291e-05 4.840e-05 -4.276 -4.315 -0.039 (0) - [13C]O2 1.110e-05 1.112e-05 -4.955 -4.954 0.001 (0) - CaH[13C]O3+ 1.117e-06 1.025e-06 -5.952 -5.989 -0.037 (0) - H[13C]O2[18O]- 1.056e-07 9.657e-08 -6.977 -7.015 -0.039 (0) - H[13C]O[18O]O- 1.056e-07 9.657e-08 -6.977 -7.015 -0.039 (0) - H[13C][18O]O2- 1.056e-07 9.657e-08 -6.977 -7.015 -0.039 (0) - Ca[13C]O3 6.133e-08 6.143e-08 -7.212 -7.212 0.001 (0) - [13C]O[18O] 4.618e-08 4.625e-08 -7.336 -7.335 0.001 (0) - [13C]O3-2 3.146e-08 2.204e-08 -7.502 -7.657 -0.155 (0) - CaH[13C][18O]O2+ 2.229e-09 2.045e-09 -8.652 -8.689 -0.037 (0) - CaH[13C]O2[18O]+ 2.229e-09 2.045e-09 -8.652 -8.689 -0.037 (0) - CaH[13C]O[18O]O+ 2.229e-09 2.045e-09 -8.652 -8.689 -0.037 (0) - Ca[13C]O2[18O] 3.671e-10 3.677e-10 -9.435 -9.434 0.001 (0) - H[13C][18O]O[18O]- 2.106e-10 1.927e-10 -9.677 -9.715 -0.039 (0) - H[13C]O[18O]2- 2.106e-10 1.927e-10 -9.677 -9.715 -0.039 (0) - H[13C][18O]2O- 2.106e-10 1.927e-10 -9.677 -9.715 -0.039 (0) - [13C]O2[18O]-2 1.883e-10 1.319e-10 -9.725 -9.880 -0.155 (0) -[14C](-4) 1.170e-31 - [14C]H4 1.170e-31 1.172e-31 -30.932 -30.931 0.001 (0) -[14C](4) 2.720e-17 - H[14C]O3- 2.197e-17 2.010e-17 -16.658 -16.697 -0.039 (0) - [14C]O2 4.572e-18 4.580e-18 -17.340 -17.339 0.001 (0) - CaH[14C]O3+ 4.640e-19 4.257e-19 -18.333 -18.371 -0.037 (0) - H[14C][18O]O2- 4.384e-20 4.011e-20 -19.358 -19.397 -0.039 (0) - H[14C]O2[18O]- 4.384e-20 4.011e-20 -19.358 -19.397 -0.039 (0) - H[14C]O[18O]O- 4.384e-20 4.011e-20 -19.358 -19.397 -0.039 (0) - Ca[14C]O3 2.544e-20 2.548e-20 -19.595 -19.594 0.001 (0) - [14C]O[18O] 1.901e-20 1.904e-20 -19.721 -19.720 0.001 (0) - [14C]O3-2 1.305e-20 9.142e-21 -19.884 -20.039 -0.155 (0) - CaH[14C]O[18O]O+ 9.258e-22 8.493e-22 -21.033 -21.071 -0.037 (0) - CaH[14C]O2[18O]+ 9.258e-22 8.493e-22 -21.033 -21.071 -0.037 (0) - CaH[14C][18O]O2+ 9.258e-22 8.493e-22 -21.033 -21.071 -0.037 (0) - Ca[14C]O2[18O] 1.523e-22 1.525e-22 -21.817 -21.817 0.001 (0) - H[14C][18O]O[18O]- 8.748e-23 8.003e-23 -22.058 -22.097 -0.039 (0) - H[14C][18O]2O- 8.748e-23 8.003e-23 -22.058 -22.097 -0.039 (0) - H[14C]O[18O]2- 8.748e-23 8.003e-23 -22.058 -22.097 -0.039 (0) - [14C]O2[18O]-2 7.811e-23 5.472e-23 -22.107 -22.262 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.166 -67.165 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.565 -69.564 0.001 (0) +[13C](-4) 3.990e-19 + [13C]H4 3.990e-19 3.997e-19 -18.399 -18.398 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.639e-31 + [14C]H4 1.639e-31 1.642e-31 -30.785 -30.785 0.001 (0) +[14C](4) 2.697e-17 + H[14C]O3- 2.179e-17 1.993e-17 -16.662 -16.700 -0.039 (0) + [14C]O2 4.534e-18 4.541e-18 -17.344 -17.343 0.001 (0) + CaH[14C]O3+ 4.601e-19 4.220e-19 -18.337 -18.375 -0.037 (0) + H[14C]O2[18O]- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) + H[14C]O[18O]O- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) + H[14C][18O]O2- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) + Ca[14C]O3 2.522e-20 2.526e-20 -19.598 -19.598 0.001 (0) + [14C]O[18O] 1.885e-20 1.888e-20 -19.725 -19.724 0.001 (0) + [14C]O3-2 1.294e-20 9.064e-21 -19.888 -20.043 -0.155 (0) + CaH[14C]O2[18O]+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0) + CaH[14C]O[18O]O+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0) + CaH[14C][18O]O2+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0) + Ca[14C]O2[18O] 1.510e-22 1.512e-22 -21.821 -21.820 0.001 (0) + H[14C]O[18O]2- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0) + H[14C][18O]2O- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0) + H[14C][18O]O[18O]- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0) + [14C]O2[18O]-2 7.744e-23 5.425e-23 -22.111 -22.266 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.489 -69.489 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.490 -72.490 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.565 -69.564 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.566 -72.565 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -15.69 -18.55 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.54 -18.40 -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) -21.24 -22.74 -1.50 [14C][18O]2 - [14C]H4(g) -28.07 -30.93 -2.86 [14C]H4 + [14C]H4(g) -27.92 -30.78 -2.86 [14C]H4 [14C]O2(g) -15.87 -17.34 -1.47 [14C]O2 - [14C]O[18O](g) -18.25 -20.04 -1.79 [14C]O[18O] - [18O]2(g) -70.20 -72.49 -2.29 [18O]2 + [14C]O[18O](g) -18.26 -20.04 -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) -6.85 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.40 -14.24 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.55 -8.84 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.34 -6.14 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.23 -11.54 7.69 Ca[14C]O[18O]2 + 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) -13.73 -16.59 -2.86 CH4 + CH4(g) -13.58 -16.44 -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) -9.50 -12.65 -3.15 H2 + 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) -64.20 -67.09 -2.89 O2 - O[18O](g) -66.90 -69.79 -2.89 O[18O] + O2(g) -64.27 -67.16 -2.89 O2 + O[18O](g) -66.97 -69.86 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18708,39 +18625,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.54e-06 5.54e-06 1.11e-02 - Ca[13C]O2[18O](s) 3.41e-08 3.41e-08 6.82e-05 - Ca[13C]O[18O]2(s) 7.00e-11 7.00e-11 1.40e-07 - Ca[13C][18O]3(s) 4.79e-14 4.79e-14 9.58e-11 - Ca[14C]O3(s) 2.12e-18 2.12e-18 4.25e-15 - Ca[14C]O2[18O](s) 1.31e-20 1.31e-20 2.62e-17 - Ca[14C]O[18O]2(s) 2.68e-23 2.68e-23 5.37e-20 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.11e-18 2.11e-18 4.21e-15 + Ca[14C]O2[18O](s) 1.30e-20 1.30e-20 2.59e-17 + Ca[14C]O[18O]2(s) 2.66e-23 2.66e-23 5.32e-20 + Ca[14C][18O]3(s) 1.82e-26 1.72e-26 3.64e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9873 permil - R(13C) 1.12273e-02 4.2088 permil - R(14C) 4.29156e-15 0.36496 pmc - R(18O) H2O(l) 1.99520e-03 -4.9888 permil + R(18O) 1.99520e-03 -4.9869 permil + R(13C) 1.11638e-02 -1.4649 permil + R(14C) 4.25482e-15 0.36184 pmc + R(18O) H2O(l) 1.99520e-03 -4.9884 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil - R(13C) CO2(aq) 1.11469e-02 -2.9779 permil - R(14C) CO2(aq) 4.23031e-15 0.35975 pmc - R(18O) CO2(aq) 2.07916e-03 36.885 permil - R(18O) HCO3- 1.99520e-03 -4.9888 permil - R(13C) HCO3- 1.12439e-02 5.6961 permil - R(14C) HCO3- 4.30424e-15 0.36604 pmc - R(18O) CO3-2 1.99520e-03 -4.9888 permil - R(13C) CO3-2 1.12277e-02 4.2528 permil - R(14C) CO3-2 4.29189e-15 0.36499 pmc - R(13C) CH4(aq) 1.11469e-02 -2.9779 permil - R(14C) CH4(aq) 4.23031e-15 0.35975 pmc + R(13C) CO2(aq) 1.10839e-02 -8.611 permil + R(14C) CO2(aq) 4.19409e-15 0.35667 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.9884 permil + R(13C) HCO3- 1.11804e-02 0.013924 permil + R(14C) HCO3- 4.26738e-15 0.36291 pmc + R(18O) CO3-2 1.99520e-03 -4.9884 permil + R(13C) CO3-2 1.11643e-02 -1.4212 permil + R(14C) CO3-2 4.25515e-15 0.36187 pmc + R(13C) CH4(aq) 1.10839e-02 -8.611 permil + R(14C) CH4(aq) 4.19409e-15 0.35667 pmc R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.12662e-02 7.688 permil - R(14C) Calcite 4.32131e-15 0.36749 pmc + R(13C) Calcite 1.12025e-02 1.9946 permil + R(14C) Calcite 4.28431e-15 0.36435 pmc --------------------------------Isotope Alphas--------------------------------- @@ -18751,14 +18668,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5529e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.2196e-12 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 @@ -18767,158 +18684,158 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.839e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.556e-05 6.537e-05 - [14C] 2.506e-17 2.499e-17 + [13C] 6.519e-05 6.500e-05 + [14C] 2.485e-17 2.477e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.236 Adjusted to redox equilibrium + pe = -2.247 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.449e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 35 (136 overall) + Iterations = 117 (218 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.398e-17 - CH4 2.398e-17 2.402e-17 -16.620 -16.619 0.001 (0) -C(4) 5.839e-03 +C(-4) 2.910e-17 + CH4 2.910e-17 2.915e-17 -16.536 -16.535 0.001 (0) +C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.957e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.931e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.117e-06 1.024e-06 -5.952 -5.990 -0.037 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.130e-08 6.141e-08 -7.213 -7.212 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.444e-13 - H2 2.222e-13 2.226e-13 -12.653 -12.653 0.001 (0) +H(0) 4.664e-13 + H2 2.332e-13 2.336e-13 -12.632 -12.632 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.077 -67.077 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.476 -69.476 0.001 (0) -[13C](-4) 2.673e-19 - [13C]H4 2.673e-19 2.678e-19 -18.573 -18.572 0.001 (0) -[13C](4) 6.556e-05 - H[13C]O3- 5.288e-05 4.838e-05 -4.277 -4.315 -0.039 (0) - [13C]O2 1.110e-05 1.112e-05 -4.955 -4.954 0.001 (0) - CaH[13C]O3+ 1.117e-06 1.024e-06 -5.952 -5.990 -0.037 (0) - H[13C]O[18O]O- 1.055e-07 9.653e-08 -6.977 -7.015 -0.039 (0) - H[13C][18O]O2- 1.055e-07 9.653e-08 -6.977 -7.015 -0.039 (0) - H[13C]O2[18O]- 1.055e-07 9.653e-08 -6.977 -7.015 -0.039 (0) - Ca[13C]O3 6.130e-08 6.141e-08 -7.213 -7.212 0.001 (0) - [13C]O[18O] 4.615e-08 4.623e-08 -7.336 -7.335 0.001 (0) - [13C]O3-2 3.145e-08 2.203e-08 -7.502 -7.657 -0.155 (0) - CaH[13C]O2[18O]+ 2.228e-09 2.044e-09 -8.652 -8.690 -0.037 (0) - CaH[13C]O[18O]O+ 2.228e-09 2.044e-09 -8.652 -8.690 -0.037 (0) - CaH[13C][18O]O2+ 2.228e-09 2.044e-09 -8.652 -8.690 -0.037 (0) - Ca[13C]O2[18O] 3.669e-10 3.675e-10 -9.435 -9.435 0.001 (0) - H[13C][18O]O[18O]- 2.105e-10 1.926e-10 -9.677 -9.715 -0.039 (0) - H[13C]O[18O]2- 2.105e-10 1.926e-10 -9.677 -9.715 -0.039 (0) - H[13C][18O]2O- 2.105e-10 1.926e-10 -9.677 -9.715 -0.039 (0) - [13C]O2[18O]-2 1.882e-10 1.319e-10 -9.725 -9.880 -0.155 (0) -[14C](-4) 1.015e-31 - [14C]H4 1.015e-31 1.016e-31 -30.994 -30.993 0.001 (0) -[14C](4) 2.506e-17 - H[14C]O3- 2.024e-17 1.852e-17 -16.694 -16.732 -0.039 (0) - [14C]O2 4.212e-18 4.219e-18 -17.375 -17.375 0.001 (0) - CaH[14C]O3+ 4.275e-19 3.921e-19 -18.369 -18.407 -0.037 (0) - H[14C][18O]O2- 4.039e-20 3.695e-20 -19.394 -19.432 -0.039 (0) - H[14C]O2[18O]- 4.039e-20 3.695e-20 -19.394 -19.432 -0.039 (0) - H[14C]O[18O]O- 4.039e-20 3.695e-20 -19.394 -19.432 -0.039 (0) - Ca[14C]O3 2.343e-20 2.347e-20 -19.630 -19.629 0.001 (0) - [14C]O[18O] 1.752e-20 1.754e-20 -19.757 -19.756 0.001 (0) - [14C]O3-2 1.202e-20 8.422e-21 -19.920 -20.075 -0.155 (0) - CaH[14C]O[18O]O+ 8.529e-22 7.824e-22 -21.069 -21.107 -0.037 (0) - CaH[14C]O2[18O]+ 8.529e-22 7.824e-22 -21.069 -21.107 -0.037 (0) - CaH[14C][18O]O2+ 8.529e-22 7.824e-22 -21.069 -21.107 -0.037 (0) - Ca[14C]O2[18O] 1.403e-22 1.405e-22 -21.853 -21.852 0.001 (0) - H[14C][18O]2O- 8.058e-23 7.372e-23 -22.094 -22.132 -0.039 (0) - H[14C]O[18O]2- 8.058e-23 7.372e-23 -22.094 -22.132 -0.039 (0) - H[14C][18O]O[18O]- 8.058e-23 7.372e-23 -22.094 -22.132 -0.039 (0) - [14C]O2[18O]-2 7.196e-23 5.041e-23 -22.143 -22.298 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.119 -67.119 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.518 -69.518 0.001 (0) +[13C](-4) 3.226e-19 + [13C]H4 3.226e-19 3.231e-19 -18.491 -18.491 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.221e-31 + [14C]H4 1.221e-31 1.223e-31 -30.913 -30.913 0.001 (0) +[14C](4) 2.485e-17 + H[14C]O3- 2.007e-17 1.836e-17 -16.697 -16.736 -0.039 (0) + [14C]O2 4.176e-18 4.183e-18 -17.379 -17.378 0.001 (0) + CaH[14C]O3+ 4.238e-19 3.888e-19 -18.373 -18.410 -0.037 (0) + H[14C]O2[18O]- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) + H[14C]O[18O]O- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) + H[14C][18O]O2- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) + Ca[14C]O3 2.324e-20 2.327e-20 -19.634 -19.633 0.001 (0) + [14C]O[18O] 1.737e-20 1.740e-20 -19.760 -19.760 0.001 (0) + [14C]O3-2 1.192e-20 8.350e-21 -19.924 -20.078 -0.155 (0) + CaH[14C]O2[18O]+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0) + CaH[14C]O[18O]O+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0) + CaH[14C][18O]O2+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0) + Ca[14C]O2[18O] 1.391e-22 1.393e-22 -21.857 -21.856 0.001 (0) + H[14C]O[18O]2- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0) + H[14C][18O]2O- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0) + H[14C][18O]O[18O]- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0) + [14C]O2[18O]-2 7.134e-23 4.998e-23 -22.147 -22.301 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.476 -69.476 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.477 -72.477 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.518 -69.518 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.519 -72.519 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -15.71 -18.57 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.27 -22.77 -1.50 [14C][18O]2 - [14C]H4(g) -28.13 -30.99 -2.86 [14C]H4 - [14C]O2(g) -15.91 -17.37 -1.47 [14C]O2 - [14C]O[18O](g) -18.29 -20.07 -1.79 [14C]O[18O] - [18O]2(g) -70.19 -72.48 -2.29 [18O]2 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.63 -18.49 -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) -21.27 -22.78 -1.50 [14C][18O]2 + [14C]H4(g) -28.05 -30.91 -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) -70.23 -72.52 -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) -6.85 0.84 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[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) -13.76 -16.62 -2.86 CH4 + CH4(g) -13.68 -16.54 -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) -9.50 -12.65 -3.15 H2 + H2(g) -9.48 -12.63 -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) -64.18 -67.08 -2.89 O2 - O[18O](g) -66.88 -69.78 -2.89 O[18O] + O2(g) -64.23 -67.12 -2.89 O2 + O[18O](g) -66.93 -69.82 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18990,39 +18907,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.53e-06 5.53e-06 1.11e-02 - Ca[13C]O2[18O](s) 3.41e-08 3.41e-08 6.82e-05 - Ca[13C]O[18O]2(s) 6.99e-11 6.99e-11 1.40e-07 - Ca[13C][18O]3(s) 4.79e-14 4.79e-14 9.57e-11 - Ca[14C]O3(s) 1.96e-18 1.96e-18 3.91e-15 - Ca[14C]O2[18O](s) 1.20e-20 1.20e-20 2.41e-17 - Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.94e-18 1.94e-18 3.88e-15 + Ca[14C]O2[18O](s) 1.19e-20 1.19e-20 2.39e-17 + Ca[14C]O[18O]2(s) 2.45e-23 2.45e-23 4.90e-20 + Ca[14C][18O]3(s) 1.68e-26 1.58e-26 3.35e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9871 permil - R(13C) 1.12223e-02 3.7693 permil - R(14C) 3.95349e-15 0.33621 pmc - R(18O) H2O(l) 1.99520e-03 -4.9886 permil + R(18O) 1.99520e-03 -4.9868 permil + R(13C) 1.11639e-02 -1.4589 permil + R(14C) 3.91966e-15 0.33334 pmc + R(18O) H2O(l) 1.99520e-03 -4.9883 permil R(18O) OH- 1.92123e-03 -41.876 permil - R(18O) H3O+ 2.04133e-03 18.019 permil - R(13C) CO2(aq) 1.11420e-02 -3.4142 permil - R(14C) CO2(aq) 3.89707e-15 0.33141 pmc - R(18O) CO2(aq) 2.07916e-03 36.885 permil - R(18O) HCO3- 1.99520e-03 -4.9886 permil - R(13C) HCO3- 1.12390e-02 5.2559 permil - R(14C) HCO3- 3.96517e-15 0.33721 pmc - R(18O) CO3-2 1.99520e-03 -4.9886 permil - R(13C) CO3-2 1.12228e-02 3.8133 permil - R(14C) CO3-2 3.95380e-15 0.33624 pmc - R(13C) CH4(aq) 1.11420e-02 -3.4142 permil - R(14C) CH4(aq) 3.89707e-15 0.33141 pmc + R(18O) H3O+ 2.04133e-03 18.02 permil + R(13C) CO2(aq) 1.10840e-02 -8.605 permil + R(14C) CO2(aq) 3.86371e-15 0.32858 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.9883 permil + R(13C) HCO3- 1.11804e-02 0.019982 permil + R(14C) HCO3- 3.93123e-15 0.33432 pmc + R(18O) CO3-2 1.99520e-03 -4.9883 permil + R(13C) CO3-2 1.11644e-02 -1.4151 permil + R(14C) CO3-2 3.91996e-15 0.33336 pmc + R(13C) CH4(aq) 1.10840e-02 -8.605 permil + R(14C) CH4(aq) 3.86371e-15 0.32858 pmc R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.12612e-02 7.247 permil - R(14C) Calcite 3.98084e-15 0.33854 pmc + R(13C) Calcite 1.12026e-02 2.0007 permil + R(14C) Calcite 3.94682e-15 0.33565 pmc --------------------------------Isotope Alphas--------------------------------- @@ -19033,158 +18950,158 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7137e-09 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 -3.2196e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.7319e-11 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 21.269 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.839e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.553e-05 6.534e-05 - [14C] 2.309e-17 2.302e-17 + [13C] 6.519e-05 6.500e-05 + [14C] 2.289e-17 2.282e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.257 Adjusted to redox equilibrium + pe = -2.273 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.449e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 40 (141 overall) + Iterations = 128 (229 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.492e-17 - CH4 3.492e-17 3.498e-17 -16.457 -16.456 0.001 (0) -C(4) 5.839e-03 +C(-4) 4.715e-17 + CH4 4.715e-17 4.723e-17 -16.326 -16.326 0.001 (0) +C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.957e-04 9.974e-04 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-05 9.110e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-08 1.174e-08 -7.776 -7.930 -0.155 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-05 9.110e-05 -4.003 -4.040 -0.037 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.116e-06 1.024e-06 -5.952 -5.990 -0.037 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.128e-08 6.138e-08 -7.213 -7.212 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.881e-13 - H2 2.441e-13 2.445e-13 -12.612 -12.612 0.001 (0) +H(0) 5.262e-13 + H2 2.631e-13 2.635e-13 -12.580 -12.579 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.159 -67.158 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.558 -69.557 0.001 (0) -[13C](-4) 3.891e-19 - [13C]H4 3.891e-19 3.897e-19 -18.410 -18.409 0.001 (0) -[13C](4) 6.553e-05 - H[13C]O3- 5.286e-05 4.836e-05 -4.277 -4.316 -0.039 (0) - [13C]O2 1.109e-05 1.111e-05 -4.955 -4.954 0.001 (0) - CaH[13C]O3+ 1.116e-06 1.024e-06 -5.952 -5.990 -0.037 (0) - H[13C][18O]O2- 1.055e-07 9.648e-08 -6.977 -7.016 -0.039 (0) - H[13C]O2[18O]- 1.055e-07 9.648e-08 -6.977 -7.016 -0.039 (0) - H[13C]O[18O]O- 1.055e-07 9.648e-08 -6.977 -7.016 -0.039 (0) - Ca[13C]O3 6.128e-08 6.138e-08 -7.213 -7.212 0.001 (0) - [13C]O[18O] 4.613e-08 4.621e-08 -7.336 -7.335 0.001 (0) - [13C]O3-2 3.143e-08 2.202e-08 -7.503 -7.657 -0.155 (0) - CaH[13C]O[18O]O+ 2.227e-09 2.043e-09 -8.652 -8.690 -0.037 (0) - CaH[13C][18O]O2+ 2.227e-09 2.043e-09 -8.652 -8.690 -0.037 (0) - CaH[13C]O2[18O]+ 2.227e-09 2.043e-09 -8.652 -8.690 -0.037 (0) - Ca[13C]O2[18O] 3.668e-10 3.674e-10 -9.436 -9.435 0.001 (0) - H[13C][18O]O[18O]- 2.104e-10 1.925e-10 -9.677 -9.716 -0.039 (0) - H[13C]O[18O]2- 2.104e-10 1.925e-10 -9.677 -9.716 -0.039 (0) - H[13C][18O]2O- 2.104e-10 1.925e-10 -9.677 -9.716 -0.039 (0) - [13C]O2[18O]-2 1.882e-10 1.318e-10 -9.725 -9.880 -0.155 (0) -[14C](-4) 1.361e-31 - [14C]H4 1.361e-31 1.363e-31 -30.866 -30.865 0.001 (0) -[14C](4) 2.309e-17 - H[14C]O3- 1.865e-17 1.706e-17 -16.729 -16.768 -0.039 (0) - [14C]O2 3.880e-18 3.887e-18 -17.411 -17.410 0.001 (0) - CaH[14C]O3+ 3.938e-19 3.612e-19 -18.405 -18.442 -0.037 (0) - H[14C][18O]O2- 3.721e-20 3.404e-20 -19.429 -19.468 -0.039 (0) - H[14C]O2[18O]- 3.721e-20 3.404e-20 -19.429 -19.468 -0.039 (0) - H[14C]O[18O]O- 3.721e-20 3.404e-20 -19.429 -19.468 -0.039 (0) - Ca[14C]O3 2.159e-20 2.162e-20 -19.666 -19.665 0.001 (0) - [14C]O[18O] 1.614e-20 1.616e-20 -19.792 -19.791 0.001 (0) - [14C]O3-2 1.107e-20 7.758e-21 -19.956 -20.110 -0.155 (0) - CaH[14C]O[18O]O+ 7.857e-22 7.208e-22 -21.105 -21.142 -0.037 (0) - CaH[14C]O2[18O]+ 7.857e-22 7.208e-22 -21.105 -21.142 -0.037 (0) - CaH[14C][18O]O2+ 7.857e-22 7.208e-22 -21.105 -21.142 -0.037 (0) - Ca[14C]O2[18O] 1.292e-22 1.294e-22 -21.889 -21.888 0.001 (0) - H[14C]O[18O]2- 7.424e-23 6.792e-23 -22.129 -22.168 -0.039 (0) - H[14C][18O]O[18O]- 7.424e-23 6.792e-23 -22.129 -22.168 -0.039 (0) - H[14C][18O]2O- 7.424e-23 6.792e-23 -22.129 -22.168 -0.039 (0) - [14C]O2[18O]-2 6.629e-23 4.644e-23 -22.179 -22.333 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.224 -67.223 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.623 -69.622 0.001 (0) +[13C](-4) 5.227e-19 + [13C]H4 5.227e-19 5.235e-19 -18.282 -18.281 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.822e-31 + [14C]H4 1.822e-31 1.825e-31 -30.739 -30.739 0.001 (0) +[14C](4) 2.289e-17 + H[14C]O3- 1.849e-17 1.692e-17 -16.733 -16.772 -0.039 (0) + [14C]O2 3.847e-18 3.854e-18 -17.415 -17.414 0.001 (0) + CaH[14C]O3+ 3.905e-19 3.582e-19 -18.408 -18.446 -0.037 (0) + H[14C]O2[18O]- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) + H[14C]O[18O]O- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) + H[14C][18O]O2- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) + Ca[14C]O3 2.140e-20 2.144e-20 -19.669 -19.669 0.001 (0) + [14C]O[18O] 1.600e-20 1.603e-20 -19.796 -19.795 0.001 (0) + [14C]O3-2 1.098e-20 7.692e-21 -19.959 -20.114 -0.155 (0) + CaH[14C]O2[18O]+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0) + CaH[14C]O[18O]O+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0) + CaH[14C][18O]O2+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0) + Ca[14C]O2[18O] 1.281e-22 1.283e-22 -21.892 -21.892 0.001 (0) + H[14C]O[18O]2- 7.361e-23 6.734e-23 -22.133 -22.172 -0.039 (0) + H[14C][18O]2O- 7.361e-23 6.734e-23 -22.133 -22.172 -0.039 (0) + H[14C][18O]O[18O]- 7.361e-23 6.734e-23 -22.133 -22.172 -0.039 (0) + [14C]O2[18O]-2 6.572e-23 4.604e-23 -22.182 -22.337 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.558 -69.557 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.559 -72.558 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.623 -69.622 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.624 -72.623 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -15.55 -18.41 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.42 -18.28 -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) -21.31 -22.81 -1.50 [14C][18O]2 - [14C]H4(g) -28.01 -30.87 -2.86 [14C]H4 - [14C]O2(g) -15.94 -17.41 -1.47 [14C]O2 - [14C]O[18O](g) -18.32 -20.11 -1.79 [14C]O[18O] - [18O]2(g) -70.27 -72.56 -2.29 [18O]2 + [14C]H4(g) -27.88 -30.74 -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) -70.33 -72.62 -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) -6.85 0.84 7.69 Ca[13C]O[18O]2 + 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 @@ -19193,14 +19110,14 @@ O(0) 0.000e+00 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 + CH4(g) -13.47 -16.33 -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) -9.46 -12.61 -3.15 H2 + H2(g) -9.43 -12.58 -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) -64.27 -67.16 -2.89 O2 - O[18O](g) -66.97 -69.86 -2.89 O[18O] + O2(g) -64.33 -67.22 -2.89 O2 + O[18O](g) -67.03 -69.92 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -19224,6 +19141,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 75. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -19266,39 +19189,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.53e-06 5.53e-06 1.11e-02 - Ca[13C]O2[18O](s) 3.41e-08 3.41e-08 6.81e-05 - Ca[13C]O[18O]2(s) 6.99e-11 6.99e-11 1.40e-07 - Ca[13C][18O]3(s) 4.78e-14 4.78e-14 9.57e-11 - Ca[14C]O3(s) 1.80e-18 1.80e-18 3.60e-15 - Ca[14C]O2[18O](s) 1.11e-20 1.11e-20 2.22e-17 - Ca[14C]O[18O]2(s) 2.28e-23 2.28e-23 4.56e-20 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.79e-18 1.79e-18 3.57e-15 + Ca[14C]O2[18O](s) 1.10e-20 1.10e-20 2.20e-17 + Ca[14C]O[18O]2(s) 2.26e-23 2.26e-23 4.52e-20 + Ca[14C][18O]3(s) 1.55e-26 1.45e-26 3.09e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.987 permil - R(13C) 1.12178e-02 3.3644 permil - R(14C) 3.64205e-15 0.30973 pmc - R(18O) H2O(l) 1.99520e-03 -4.9885 permil + R(18O) 1.99520e-03 -4.9867 permil + R(13C) 1.11640e-02 -1.4533 permil + R(14C) 3.61090e-15 0.30708 pmc + R(18O) H2O(l) 1.99520e-03 -4.9882 permil R(18O) OH- 1.92123e-03 -41.876 permil - R(18O) H3O+ 2.04133e-03 18.019 permil - R(13C) CO2(aq) 1.11375e-02 -3.8163 permil - R(14C) CO2(aq) 3.59007e-15 0.30531 pmc + R(18O) H3O+ 2.04133e-03 18.02 permil + R(13C) CO2(aq) 1.10841e-02 -8.5995 permil + R(14C) CO2(aq) 3.55936e-15 0.3027 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil - R(18O) HCO3- 1.99520e-03 -4.9885 permil - R(13C) HCO3- 1.12344e-02 4.8504 permil - R(14C) HCO3- 3.65281e-15 0.31064 pmc - R(18O) CO3-2 1.99520e-03 -4.9885 permil - R(13C) CO3-2 1.12183e-02 3.4083 permil - R(14C) CO3-2 3.64233e-15 0.30975 pmc - R(13C) CH4(aq) 1.11375e-02 -3.8163 permil - R(14C) CH4(aq) 3.59007e-15 0.30531 pmc + R(18O) HCO3- 1.99520e-03 -4.9882 permil + R(13C) HCO3- 1.11805e-02 0.025563 permil + R(14C) HCO3- 3.62156e-15 0.30799 pmc + R(18O) CO3-2 1.99520e-03 -4.9882 permil + R(13C) CO3-2 1.11644e-02 -1.4096 permil + R(14C) CO3-2 3.61117e-15 0.3071 pmc + R(13C) CH4(aq) 1.10841e-02 -8.5995 permil + R(14C) CH4(aq) 3.55936e-15 0.3027 pmc R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.12567e-02 6.8406 permil - R(14C) Calcite 3.66729e-15 0.31187 pmc + R(13C) Calcite 1.12026e-02 2.0063 permil + R(14C) Calcite 3.63592e-15 0.30921 pmc --------------------------------Isotope Alphas--------------------------------- @@ -19309,14 +19232,14 @@ Calcite 5.00e-04 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-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 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 -1.7254e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6207e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2101e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.7764e-12 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 @@ -19325,158 +19248,158 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.839e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.551e-05 6.531e-05 - [14C] 2.127e-17 2.121e-17 + [13C] 6.520e-05 6.500e-05 + [14C] 2.109e-17 2.103e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.275 Adjusted to redox equilibrium + pe = -2.289 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.455e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 40 + Iterations = 52 (153 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.860e-17 - CH4 4.860e-17 4.868e-17 -16.313 -16.313 0.001 (0) -C(4) 5.839e-03 +C(-4) 6.330e-17 + CH4 6.330e-17 6.341e-17 -16.199 -16.198 0.001 (0) +C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.957e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.116e-06 1.024e-06 -5.952 -5.990 -0.037 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.125e-08 6.135e-08 -7.213 -7.212 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.302e-13 - H2 2.651e-13 2.655e-13 -12.577 -12.576 0.001 (0) +H(0) 5.664e-13 + H2 2.832e-13 2.837e-13 -12.548 -12.547 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.231 -67.230 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.630 -69.629 0.001 (0) -[13C](-4) 5.413e-19 - [13C]H4 5.413e-19 5.422e-19 -18.267 -18.266 0.001 (0) -[13C](4) 6.551e-05 - H[13C]O3- 5.284e-05 4.834e-05 -4.277 -4.316 -0.039 (0) - [13C]O2 1.109e-05 1.111e-05 -4.955 -4.954 0.001 (0) - CaH[13C]O3+ 1.116e-06 1.024e-06 -5.952 -5.990 -0.037 (0) - H[13C]O2[18O]- 1.054e-07 9.645e-08 -6.977 -7.016 -0.039 (0) - H[13C]O[18O]O- 1.054e-07 9.645e-08 -6.977 -7.016 -0.039 (0) - H[13C][18O]O2- 1.054e-07 9.645e-08 -6.977 -7.016 -0.039 (0) - Ca[13C]O3 6.125e-08 6.135e-08 -7.213 -7.212 0.001 (0) - [13C]O[18O] 4.612e-08 4.619e-08 -7.336 -7.335 0.001 (0) - [13C]O3-2 3.142e-08 2.201e-08 -7.503 -7.657 -0.155 (0) - CaH[13C][18O]O2+ 2.226e-09 2.042e-09 -8.652 -8.690 -0.037 (0) - CaH[13C]O2[18O]+ 2.226e-09 2.042e-09 -8.652 -8.690 -0.037 (0) - CaH[13C]O[18O]O+ 2.226e-09 2.042e-09 -8.652 -8.690 -0.037 (0) - Ca[13C]O2[18O] 3.666e-10 3.672e-10 -9.436 -9.435 0.001 (0) - H[13C][18O]O[18O]- 2.103e-10 1.924e-10 -9.677 -9.716 -0.039 (0) - H[13C]O[18O]2- 2.103e-10 1.924e-10 -9.677 -9.716 -0.039 (0) - H[13C][18O]2O- 2.103e-10 1.924e-10 -9.677 -9.716 -0.039 (0) - [13C]O2[18O]-2 1.881e-10 1.318e-10 -9.726 -9.880 -0.155 (0) -[14C](-4) 1.745e-31 - [14C]H4 1.745e-31 1.748e-31 -30.758 -30.758 0.001 (0) -[14C](4) 2.127e-17 - H[14C]O3- 1.718e-17 1.572e-17 -16.765 -16.804 -0.039 (0) - [14C]O2 3.575e-18 3.581e-18 -17.447 -17.446 0.001 (0) - CaH[14C]O3+ 3.628e-19 3.328e-19 -18.440 -18.478 -0.037 (0) - H[14C][18O]O2- 3.428e-20 3.136e-20 -19.465 -19.504 -0.039 (0) - H[14C]O2[18O]- 3.428e-20 3.136e-20 -19.465 -19.504 -0.039 (0) - H[14C]O[18O]O- 3.428e-20 3.136e-20 -19.465 -19.504 -0.039 (0) - Ca[14C]O3 1.989e-20 1.992e-20 -19.701 -19.701 0.001 (0) - [14C]O[18O] 1.486e-20 1.489e-20 -19.828 -19.827 0.001 (0) - [14C]O3-2 1.020e-20 7.147e-21 -19.991 -20.146 -0.155 (0) - CaH[14C]O[18O]O+ 7.238e-22 6.640e-22 -21.140 -21.178 -0.037 (0) - CaH[14C]O2[18O]+ 7.238e-22 6.640e-22 -21.140 -21.178 -0.037 (0) - CaH[14C][18O]O2+ 7.238e-22 6.640e-22 -21.140 -21.178 -0.037 (0) - Ca[14C]O2[18O] 1.190e-22 1.192e-22 -21.924 -21.924 0.001 (0) - H[14C][18O]O[18O]- 6.839e-23 6.257e-23 -22.165 -22.204 -0.039 (0) - H[14C][18O]2O- 6.839e-23 6.257e-23 -22.165 -22.204 -0.039 (0) - H[14C]O[18O]2- 6.839e-23 6.257e-23 -22.165 -22.204 -0.039 (0) - [14C]O2[18O]-2 6.107e-23 4.278e-23 -22.214 -22.369 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.288 -67.287 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.687 -69.686 0.001 (0) +[13C](-4) 7.017e-19 + [13C]H4 7.017e-19 7.028e-19 -18.154 -18.153 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.253e-31 + [14C]H4 2.253e-31 2.257e-31 -30.647 -30.646 0.001 (0) +[14C](4) 2.109e-17 + H[14C]O3- 1.703e-17 1.558e-17 -16.769 -16.807 -0.039 (0) + [14C]O2 3.544e-18 3.550e-18 -17.450 -17.450 0.001 (0) + CaH[14C]O3+ 3.597e-19 3.300e-19 -18.444 -18.482 -0.037 (0) + H[14C]O2[18O]- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) + H[14C]O[18O]O- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) + H[14C][18O]O2- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) + Ca[14C]O3 1.972e-20 1.975e-20 -19.705 -19.704 0.001 (0) + [14C]O[18O] 1.474e-20 1.476e-20 -19.832 -19.831 0.001 (0) + [14C]O3-2 1.012e-20 7.086e-21 -19.995 -20.150 -0.155 (0) + CaH[14C]O2[18O]+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0) + CaH[14C]O[18O]O+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0) + CaH[14C][18O]O2+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0) + Ca[14C]O2[18O] 1.180e-22 1.182e-22 -21.928 -21.927 0.001 (0) + H[14C]O[18O]2- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0) + H[14C][18O]2O- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0) + H[14C][18O]O[18O]- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0) + [14C]O2[18O]-2 6.055e-23 4.242e-23 -22.218 -22.372 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.630 -69.629 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.631 -72.630 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.687 -69.686 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.688 -72.687 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -15.41 -18.27 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.34 -22.85 -1.50 [14C][18O]2 - [14C]H4(g) -27.90 -30.76 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.29 -18.15 -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) -21.35 -22.85 -1.50 [14C][18O]2 + [14C]H4(g) -27.79 -30.65 -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) -70.34 -72.63 -2.29 [18O]2 + [18O]2(g) -70.40 -72.69 -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) -6.85 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.51 -14.35 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.65 -8.95 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.44 -6.25 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.34 -11.65 7.69 Ca[14C]O[18O]2 + 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) -13.45 -16.31 -2.86 CH4 + CH4(g) -13.34 -16.20 -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) -9.43 -12.58 -3.15 H2 + H2(g) -9.40 -12.55 -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) -64.34 -67.23 -2.89 O2 - O[18O](g) -67.04 -69.93 -2.89 O[18O] + O2(g) -64.40 -67.29 -2.89 O2 + O[18O](g) -67.10 -69.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -19500,6 +19423,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 76. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -19542,39 +19471,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.53e-06 5.53e-06 1.11e-02 - Ca[13C]O2[18O](s) 3.41e-08 3.41e-08 6.81e-05 - Ca[13C]O[18O]2(s) 6.99e-11 6.99e-11 1.40e-07 - Ca[13C][18O]3(s) 4.78e-14 4.78e-14 9.56e-11 - Ca[14C]O3(s) 1.66e-18 1.66e-18 3.32e-15 - Ca[14C]O2[18O](s) 1.01e-27 1.01e-29 2.02e-24 - Ca[14C]O[18O]2(s) 2.10e-23 2.10e-23 4.20e-20 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.65e-18 1.65e-18 3.29e-15 + Ca[14C]O2[18O](s) 1.01e-20 1.01e-20 2.03e-17 + Ca[14C]O[18O]2(s) 2.08e-23 2.08e-23 4.16e-20 + Ca[14C][18O]3(s) 1.42e-26 1.32e-26 2.85e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9868 permil - R(13C) 1.12136e-02 2.9912 permil - R(14C) 3.35676e-15 0.28547 pmc - R(18O) H2O(l) 1.99520e-03 -4.9884 permil - R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) 1.99520e-03 -4.9865 permil + R(13C) 1.11640e-02 -1.4482 permil + R(14C) 3.32646e-15 0.28289 pmc + R(18O) H2O(l) 1.99520e-03 -4.988 permil + R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil - R(13C) CO2(aq) 1.11334e-02 -4.1868 permil - R(14C) CO2(aq) 3.30885e-15 0.28139 pmc + R(13C) CO2(aq) 1.10841e-02 -8.5944 permil + R(14C) CO2(aq) 3.27898e-15 0.27885 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil - R(18O) HCO3- 1.99520e-03 -4.9884 permil - R(13C) HCO3- 1.12302e-02 4.4767 permil - R(14C) HCO3- 3.36668e-15 0.28631 pmc - R(18O) CO3-2 1.99520e-03 -4.9884 permil - R(13C) CO3-2 1.12141e-02 3.0352 permil - R(14C) CO3-2 3.35702e-15 0.28549 pmc - R(13C) CH4(aq) 1.11334e-02 -4.1868 permil - R(14C) CH4(aq) 3.30885e-15 0.28139 pmc + R(18O) HCO3- 1.99520e-03 -4.988 permil + R(13C) HCO3- 1.11805e-02 0.030707 permil + R(14C) HCO3- 3.33628e-15 0.28372 pmc + R(18O) CO3-2 1.99520e-03 -4.988 permil + R(13C) CO3-2 1.11645e-02 -1.4044 permil + R(14C) CO3-2 3.32671e-15 0.28291 pmc + R(13C) CH4(aq) 1.10841e-02 -8.5944 permil + R(14C) CH4(aq) 3.27898e-15 0.27885 pmc R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.12525e-02 6.4662 permil - R(14C) Calcite 3.35934e-15 0.28569 pmc + R(13C) Calcite 1.12027e-02 2.0114 permil + R(14C) Calcite 3.34951e-15 0.28485 pmc --------------------------------Isotope Alphas--------------------------------- @@ -19585,159 +19514,159 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 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 -1.692e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6571e-09 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 -6.9944e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-11 0 Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 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) 1.0153 15.143 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.839e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.548e-05 6.529e-05 - [14C] 1.960e-17 1.954e-17 + [13C] 6.520e-05 6.501e-05 + [14C] 1.943e-17 1.937e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.257 Adjusted to redox equilibrium + pe = -2.300 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 - Total CO2 (mol/kg) = 5.839e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 43 + Iterations = 107 (208 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.507e-17 - CH4 3.507e-17 3.513e-17 -16.455 -16.454 0.001 (0) -C(4) 5.839e-03 +C(-4) 7.700e-17 + CH4 7.700e-17 7.713e-17 -16.114 -16.113 0.001 (0) +C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.957e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.115e-06 1.023e-06 -5.953 -5.990 -0.037 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.123e-08 6.133e-08 -7.213 -7.212 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.887e-13 - H2 2.443e-13 2.447e-13 -12.612 -12.611 0.001 (0) +H(0) 5.948e-13 + H2 2.974e-13 2.979e-13 -12.527 -12.526 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.160 -67.159 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.559 -69.558 0.001 (0) -[13C](-4) 3.904e-19 - [13C]H4 3.904e-19 3.911e-19 -18.408 -18.408 0.001 (0) -[13C](4) 6.548e-05 - H[13C]O3- 5.282e-05 4.832e-05 -4.277 -4.316 -0.039 (0) - [13C]O2 1.109e-05 1.110e-05 -4.955 -4.955 0.001 (0) - CaH[13C]O3+ 1.115e-06 1.023e-06 -5.953 -5.990 -0.037 (0) - H[13C]O[18O]O- 1.054e-07 9.641e-08 -6.977 -7.016 -0.039 (0) - H[13C][18O]O2- 1.054e-07 9.641e-08 -6.977 -7.016 -0.039 (0) - H[13C]O2[18O]- 1.054e-07 9.641e-08 -6.977 -7.016 -0.039 (0) - Ca[13C]O3 6.123e-08 6.133e-08 -7.213 -7.212 0.001 (0) - [13C]O[18O] 4.610e-08 4.617e-08 -7.336 -7.336 0.001 (0) - [13C]O3-2 3.141e-08 2.200e-08 -7.503 -7.657 -0.155 (0) - CaH[13C]O2[18O]+ 2.225e-09 2.041e-09 -8.653 -8.690 -0.037 (0) - CaH[13C]O[18O]O+ 2.225e-09 2.041e-09 -8.653 -8.690 -0.037 (0) - CaH[13C][18O]O2+ 2.225e-09 2.041e-09 -8.653 -8.690 -0.037 (0) - Ca[13C]O2[18O] 3.665e-10 3.671e-10 -9.436 -9.435 0.001 (0) - H[13C][18O]O[18O]- 2.103e-10 1.924e-10 -9.677 -9.716 -0.039 (0) - H[13C]O[18O]2- 2.103e-10 1.924e-10 -9.677 -9.716 -0.039 (0) - H[13C][18O]2O- 2.103e-10 1.924e-10 -9.677 -9.716 -0.039 (0) - [13C]O2[18O]-2 1.880e-10 1.317e-10 -9.726 -9.880 -0.155 (0) -[14C](-4) 1.160e-31 - [14C]H4 1.160e-31 1.162e-31 -30.935 -30.935 0.001 (0) -[14C](4) 1.960e-17 - H[14C]O3- 1.583e-17 1.449e-17 -16.800 -16.839 -0.039 (0) - [14C]O2 3.295e-18 3.300e-18 -17.482 -17.481 0.001 (0) - CaH[14C]O3+ 3.344e-19 3.067e-19 -18.476 -18.513 -0.037 (0) - H[14C][18O]O2- 3.159e-20 2.890e-20 -19.500 -19.539 -0.039 (0) - H[14C]O2[18O]- 3.159e-20 2.890e-20 -19.500 -19.539 -0.039 (0) - H[14C]O[18O]O- 3.159e-20 2.890e-20 -19.500 -19.539 -0.039 (0) - Ca[14C]O3 1.833e-20 1.836e-20 -19.737 -19.736 0.001 (0) - [14C]O[18O] 1.370e-20 1.372e-20 -19.863 -19.863 0.001 (0) - [14C]O3-2 9.403e-21 6.587e-21 -20.027 -20.181 -0.155 (0) - CaH[14C]O[18O]O+ 6.671e-22 6.120e-22 -21.176 -21.213 -0.037 (0) - CaH[14C]O2[18O]+ 6.671e-22 6.120e-22 -21.176 -21.213 -0.037 (0) - CaH[14C][18O]O2+ 6.671e-22 6.120e-22 -21.176 -21.213 -0.037 (0) - Ca[14C]O2[18O] 1.097e-22 1.099e-22 -21.960 -21.959 0.001 (0) - H[14C][18O]2O- 6.303e-23 5.767e-23 -22.200 -22.239 -0.039 (0) - H[14C]O[18O]2- 6.303e-23 5.767e-23 -22.200 -22.239 -0.039 (0) - H[14C][18O]O[18O]- 6.303e-23 5.767e-23 -22.200 -22.239 -0.039 (0) - [14C]O2[18O]-2 5.628e-23 3.943e-23 -22.250 -22.404 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.331 -67.330 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.730 -69.729 0.001 (0) +[13C](-4) 8.535e-19 + [13C]H4 8.535e-19 8.549e-19 -18.069 -18.068 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.525e-31 + [14C]H4 2.525e-31 2.529e-31 -30.598 -30.597 0.001 (0) +[14C](4) 1.943e-17 + H[14C]O3- 1.569e-17 1.436e-17 -16.804 -16.843 -0.039 (0) + [14C]O2 3.265e-18 3.271e-18 -17.486 -17.485 0.001 (0) + CaH[14C]O3+ 3.314e-19 3.040e-19 -18.480 -18.517 -0.037 (0) + H[14C]O2[18O]- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) + H[14C]O[18O]O- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) + H[14C][18O]O2- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) + Ca[14C]O3 1.817e-20 1.820e-20 -19.741 -19.740 0.001 (0) + [14C]O[18O] 1.358e-20 1.360e-20 -19.867 -19.866 0.001 (0) + [14C]O3-2 9.319e-21 6.528e-21 -20.031 -20.185 -0.155 (0) + CaH[14C]O2[18O]+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0) + CaH[14C]O[18O]O+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0) + CaH[14C][18O]O2+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0) + Ca[14C]O2[18O] 1.087e-22 1.089e-22 -21.964 -21.963 0.001 (0) + H[14C]O[18O]2- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0) + H[14C][18O]2O- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0) + H[14C][18O]O[18O]- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0) + [14C]O2[18O]-2 5.578e-23 3.907e-23 -22.254 -22.408 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.559 -69.558 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.560 -72.559 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.730 -69.729 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.731 -72.730 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -15.55 -18.41 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.38 -22.88 -1.50 [14C][18O]2 - [14C]H4(g) -28.07 -30.93 -2.86 [14C]H4 - [14C]O2(g) -16.01 -17.48 -1.47 [14C]O2 - [14C]O[18O](g) -18.39 -20.18 -1.79 [14C]O[18O] - [18O]2(g) -70.27 -72.56 -2.29 [18O]2 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.21 -18.07 -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) -21.38 -22.89 -1.50 [14C][18O]2 + [14C]H4(g) -27.74 -30.60 -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) -70.44 -72.73 -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) -6.85 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.54 -14.39 8.15 Ca[14C][18O]3 + 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 @@ -19745,14 +19674,14 @@ O(0) 0.000e+00 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) -13.59 -16.45 -2.86 CH4 + CH4(g) -13.25 -16.11 -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) -9.46 -12.61 -3.15 H2 + H2(g) -9.38 -12.53 -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) -64.27 -67.16 -2.89 O2 - O[18O](g) -66.97 -69.86 -2.89 O[18O] + O2(g) -64.44 -67.33 -2.89 O2 + O[18O](g) -67.14 -70.03 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -19824,39 +19753,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.53e-06 5.53e-06 1.11e-02 - Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.81e-05 - Ca[13C]O[18O]2(s) 6.99e-11 6.99e-11 1.40e-07 - Ca[13C][18O]3(s) 4.78e-14 4.78e-14 9.56e-11 - Ca[14C]O3(s) 1.53e-18 1.53e-18 3.06e-15 - Ca[14C]O2[18O](s) 9.42e-21 9.42e-21 1.88e-17 - Ca[14C]O[18O]2(s) 1.93e-23 1.93e-23 3.87e-20 - Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.52e-18 1.52e-18 3.03e-15 + Ca[14C]O2[18O](s) 9.34e-21 9.34e-21 1.87e-17 + Ca[14C]O[18O]2(s) 1.92e-23 1.92e-23 3.83e-20 + Ca[14C][18O]3(s) 1.31e-26 1.21e-26 2.62e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9867 permil - R(13C) 1.12098e-02 2.6473 permil - R(14C) 3.09233e-15 0.26298 pmc - R(18O) H2O(l) 1.99520e-03 -4.9882 permil - R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) 1.99520e-03 -4.9864 permil + R(13C) 1.11641e-02 -1.4435 permil + R(14C) 3.06443e-15 0.26061 pmc + R(18O) H2O(l) 1.99520e-03 -4.9879 permil + R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil - R(13C) CO2(aq) 1.11296e-02 -4.5282 permil - R(14C) CO2(aq) 3.04820e-15 0.25923 pmc + R(13C) CO2(aq) 1.10842e-02 -8.5897 permil + R(14C) CO2(aq) 3.02069e-15 0.25689 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil - R(18O) HCO3- 1.99520e-03 -4.9882 permil - R(13C) HCO3- 1.12264e-02 4.1323 permil - R(14C) HCO3- 3.10146e-15 0.26376 pmc - R(18O) CO3-2 1.99520e-03 -4.9882 permil - R(13C) CO3-2 1.12103e-02 2.6913 permil - R(14C) CO3-2 3.09257e-15 0.263 pmc - R(13C) CH4(aq) 1.11296e-02 -4.5282 permil - R(14C) CH4(aq) 3.04820e-15 0.25923 pmc - R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.12486e-02 6.1211 permil - R(14C) Calcite 3.11376e-15 0.2648 pmc + R(18O) HCO3- 1.99520e-03 -4.9879 permil + R(13C) HCO3- 1.11806e-02 0.035447 permil + R(14C) HCO3- 3.07348e-15 0.26138 pmc + R(18O) CO3-2 1.99520e-03 -4.9879 permil + R(13C) CO3-2 1.11646e-02 -1.3997 permil + R(14C) CO3-2 3.06466e-15 0.26063 pmc + R(13C) CH4(aq) 1.10842e-02 -8.5897 permil + R(14C) CH4(aq) 3.02069e-15 0.25689 pmc + R(18O) Calcite 2.05264e-03 23.659 permil + R(13C) Calcite 1.12027e-02 2.0162 permil + R(14C) Calcite 3.08566e-15 0.26241 pmc --------------------------------Isotope Alphas--------------------------------- @@ -19867,14 +19796,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 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 -1.6628e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5545e-09 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 -3.8858e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.0214e-11 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 @@ -19883,158 +19812,158 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Elements Molality Moles - C 5.840e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.546e-05 6.527e-05 - [14C] 1.806e-17 1.800e-17 + [13C] 6.520e-05 6.501e-05 + [14C] 1.790e-17 1.784e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.223 Adjusted to redox equilibrium + pe = -2.319 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.451e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 42 (143 overall) + Iterations = 60 (161 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.870e-17 - CH4 1.870e-17 1.873e-17 -16.728 -16.728 0.001 (0) +C(-4) 1.091e-16 + CH4 1.091e-16 1.093e-16 -15.962 -15.962 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.957e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.115e-06 1.023e-06 -5.953 -5.990 -0.037 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.121e-08 6.131e-08 -7.213 -7.212 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.175e-13 - H2 2.088e-13 2.091e-13 -12.680 -12.680 0.001 (0) +H(0) 6.489e-13 + H2 3.245e-13 3.250e-13 -12.489 -12.488 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.023 -67.023 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.422 -69.422 0.001 (0) -[13C](-4) 2.081e-19 - [13C]H4 2.081e-19 2.084e-19 -18.682 -18.681 0.001 (0) -[13C](4) 6.546e-05 - H[13C]O3- 5.280e-05 4.831e-05 -4.277 -4.316 -0.039 (0) - [13C]O2 1.108e-05 1.110e-05 -4.955 -4.955 0.001 (0) - CaH[13C]O3+ 1.115e-06 1.023e-06 -5.953 -5.990 -0.037 (0) - H[13C][18O]O2- 1.053e-07 9.638e-08 -6.977 -7.016 -0.039 (0) - H[13C]O2[18O]- 1.053e-07 9.638e-08 -6.977 -7.016 -0.039 (0) - H[13C]O[18O]O- 1.053e-07 9.638e-08 -6.977 -7.016 -0.039 (0) - Ca[13C]O3 6.121e-08 6.131e-08 -7.213 -7.212 0.001 (0) - [13C]O[18O] 4.608e-08 4.616e-08 -7.336 -7.336 0.001 (0) - [13C]O3-2 3.140e-08 2.200e-08 -7.503 -7.658 -0.155 (0) - CaH[13C]O[18O]O+ 2.225e-09 2.041e-09 -8.653 -8.690 -0.037 (0) - CaH[13C][18O]O2+ 2.225e-09 2.041e-09 -8.653 -8.690 -0.037 (0) - CaH[13C]O2[18O]+ 2.225e-09 2.041e-09 -8.653 -8.690 -0.037 (0) - Ca[13C]O2[18O] 3.664e-10 3.670e-10 -9.436 -9.435 0.001 (0) - H[13C][18O]O[18O]- 2.102e-10 1.923e-10 -9.677 -9.716 -0.039 (0) - H[13C]O[18O]2- 2.102e-10 1.923e-10 -9.677 -9.716 -0.039 (0) - H[13C][18O]2O- 2.102e-10 1.923e-10 -9.677 -9.716 -0.039 (0) - [13C]O2[18O]-2 1.879e-10 1.317e-10 -9.726 -9.881 -0.155 (0) -[14C](-4) 5.699e-32 - [14C]H4 5.699e-32 5.708e-32 -31.244 -31.244 0.001 (0) -[14C](4) 1.806e-17 - H[14C]O3- 1.459e-17 1.335e-17 -16.836 -16.875 -0.039 (0) - [14C]O2 3.035e-18 3.040e-18 -17.518 -17.517 0.001 (0) - CaH[14C]O3+ 3.080e-19 2.826e-19 -18.511 -18.549 -0.037 (0) - H[14C][18O]O2- 2.910e-20 2.663e-20 -19.536 -19.575 -0.039 (0) - H[14C]O2[18O]- 2.910e-20 2.663e-20 -19.536 -19.575 -0.039 (0) - H[14C]O[18O]O- 2.910e-20 2.663e-20 -19.536 -19.575 -0.039 (0) - Ca[14C]O3 1.689e-20 1.691e-20 -19.772 -19.772 0.001 (0) - [14C]O[18O] 1.262e-20 1.264e-20 -19.899 -19.898 0.001 (0) - [14C]O3-2 8.662e-21 6.068e-21 -20.062 -20.217 -0.155 (0) - CaH[14C]O[18O]O+ 6.146e-22 5.638e-22 -21.211 -21.249 -0.037 (0) - CaH[14C]O2[18O]+ 6.146e-22 5.638e-22 -21.211 -21.249 -0.037 (0) - CaH[14C][18O]O2+ 6.146e-22 5.638e-22 -21.211 -21.249 -0.037 (0) - Ca[14C]O2[18O] 1.011e-22 1.012e-22 -21.995 -21.995 0.001 (0) - H[14C]O[18O]2- 5.807e-23 5.312e-23 -22.236 -22.275 -0.039 (0) - H[14C][18O]O[18O]- 5.807e-23 5.312e-23 -22.236 -22.275 -0.039 (0) - H[14C][18O]2O- 5.807e-23 5.312e-23 -22.236 -22.275 -0.039 (0) - [14C]O2[18O]-2 5.185e-23 3.632e-23 -22.285 -22.440 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.406 -67.406 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.805 -69.805 0.001 (0) +[13C](-4) 1.209e-18 + [13C]H4 1.209e-18 1.211e-18 -17.918 -17.917 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.295e-31 + [14C]H4 3.295e-31 3.300e-31 -30.482 -30.481 0.001 (0) +[14C](4) 1.790e-17 + H[14C]O3- 1.446e-17 1.323e-17 -16.840 -16.879 -0.039 (0) + [14C]O2 3.008e-18 3.013e-18 -17.522 -17.521 0.001 (0) + CaH[14C]O3+ 3.053e-19 2.800e-19 -18.515 -18.553 -0.037 (0) + H[14C]O2[18O]- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) + H[14C]O[18O]O- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) + H[14C][18O]O2- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) + Ca[14C]O3 1.673e-20 1.676e-20 -19.776 -19.776 0.001 (0) + [14C]O[18O] 1.251e-20 1.253e-20 -19.903 -19.902 0.001 (0) + [14C]O3-2 8.585e-21 6.014e-21 -20.066 -20.221 -0.155 (0) + CaH[14C]O2[18O]+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0) + CaH[14C]O[18O]O+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0) + CaH[14C][18O]O2+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0) + Ca[14C]O2[18O] 1.002e-22 1.003e-22 -21.999 -21.999 0.001 (0) + H[14C]O[18O]2- 5.755e-23 5.265e-23 -22.240 -22.279 -0.039 (0) + H[14C][18O]2O- 5.755e-23 5.265e-23 -22.240 -22.279 -0.039 (0) + H[14C][18O]O[18O]- 5.755e-23 5.265e-23 -22.240 -22.279 -0.039 (0) + [14C]O2[18O]-2 5.138e-23 3.600e-23 -22.289 -22.444 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.422 -69.422 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.423 -72.423 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.805 -69.805 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.806 -72.806 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -15.82 -18.68 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.41 -22.92 -1.50 [14C][18O]2 - [14C]H4(g) -28.38 -31.24 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.06 -17.92 -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) -21.42 -22.92 -1.50 [14C][18O]2 + [14C]H4(g) -27.62 -30.48 -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) -70.13 -72.42 -2.29 [18O]2 + [18O]2(g) -70.52 -72.81 -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) -6.85 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.58 -14.42 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.72 -9.02 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.51 -6.32 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.41 -11.72 7.69 Ca[14C]O[18O]2 + 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) -13.87 -16.73 -2.86 CH4 + CH4(g) -13.10 -15.96 -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(g) -9.34 -12.49 -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) -64.13 -67.02 -2.89 O2 - O[18O](g) -66.83 -69.72 -2.89 O[18O] + O2(g) -64.51 -67.41 -2.89 O2 + O[18O](g) -67.21 -70.11 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -20058,6 +19987,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 78. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -20100,39 +20035,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.53e-06 5.53e-06 1.11e-02 - Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.81e-05 - Ca[13C]O[18O]2(s) 6.98e-11 6.98e-11 1.40e-07 - Ca[13C][18O]3(s) 4.78e-14 4.78e-14 9.56e-11 - Ca[14C]O3(s) 1.41e-18 1.41e-18 2.82e-15 - Ca[14C]O2[18O](s) 8.68e-21 8.68e-21 1.74e-17 - Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.40e-18 1.40e-18 2.79e-15 + Ca[14C]O2[18O](s) 8.60e-21 8.60e-21 1.72e-17 + Ca[14C]O[18O]2(s) 1.77e-23 1.77e-23 3.53e-20 + Ca[14C][18O]3(s) 1.21e-26 1.11e-26 2.42e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9866 permil - R(13C) 1.12063e-02 2.3305 permil - R(14C) 2.84873e-15 0.24226 pmc - R(18O) H2O(l) 1.99520e-03 -4.9881 permil - R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) 1.99520e-03 -4.9862 permil + R(13C) 1.11641e-02 -1.4391 permil + R(14C) 2.82303e-15 0.24008 pmc + R(18O) H2O(l) 1.99520e-03 -4.9878 permil + R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil - R(13C) CO2(aq) 1.11261e-02 -4.8428 permil - R(14C) CO2(aq) 2.80808e-15 0.2388 pmc + R(13C) CO2(aq) 1.10842e-02 -8.5854 permil + R(14C) CO2(aq) 2.78274e-15 0.23665 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil - R(18O) HCO3- 1.99520e-03 -4.9881 permil - R(13C) HCO3- 1.12229e-02 3.815 permil - R(14C) HCO3- 2.85715e-15 0.24298 pmc - R(18O) CO3-2 1.99520e-03 -4.9881 permil - R(13C) CO3-2 1.12067e-02 2.3744 permil - R(14C) CO3-2 2.84895e-15 0.24228 pmc - R(13C) CH4(aq) 1.11261e-02 -4.8428 permil - R(14C) CH4(aq) 2.80808e-15 0.2388 pmc - R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.12451e-02 5.8032 permil - R(14C) Calcite 2.86844e-15 0.24394 pmc + R(18O) HCO3- 1.99520e-03 -4.9878 permil + R(13C) HCO3- 1.11806e-02 0.039814 permil + R(14C) HCO3- 2.83137e-15 0.24079 pmc + R(18O) CO3-2 1.99520e-03 -4.9878 permil + R(13C) CO3-2 1.11646e-02 -1.3953 permil + R(14C) CO3-2 2.82325e-15 0.2401 pmc + R(13C) CH4(aq) 1.10842e-02 -8.5854 permil + R(14C) CH4(aq) 2.78274e-15 0.23665 pmc + R(18O) Calcite 2.05264e-03 23.659 permil + R(13C) Calcite 1.12028e-02 2.0205 permil + R(14C) Calcite 2.84260e-15 0.24174 pmc --------------------------------Isotope Alphas--------------------------------- @@ -20143,159 +20078,159 @@ Calcite 5.00e-04 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 -5.8842e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 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 -1.7311e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5581e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.9952e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 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 21.269 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.840e-03 5.822e-03 + C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.544e-05 6.525e-05 - [14C] 1.664e-17 1.659e-17 + [13C] 6.520e-05 6.501e-05 + [14C] 1.649e-17 1.644e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.214 Adjusted to redox equilibrium + pe = -2.337 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.451e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 42 + Iterations = 154 (255 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.597e-17 - CH4 1.597e-17 1.600e-17 -16.797 -16.796 0.001 (0) +C(-4) 1.533e-16 + CH4 1.533e-16 1.535e-16 -15.814 -15.814 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.957e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.115e-06 1.022e-06 -5.953 -5.990 -0.037 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.119e-08 6.129e-08 -7.213 -7.213 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.014e-13 - H2 2.007e-13 2.010e-13 -12.697 -12.697 0.001 (0) +H(0) 7.066e-13 + H2 3.533e-13 3.539e-13 -12.452 -12.451 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.989 -66.988 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.388 -69.387 0.001 (0) -[13C](-4) 1.777e-19 - [13C]H4 1.777e-19 1.780e-19 -18.750 -18.750 0.001 (0) -[13C](4) 6.544e-05 - H[13C]O3- 5.278e-05 4.829e-05 -4.278 -4.316 -0.039 (0) - [13C]O2 1.108e-05 1.110e-05 -4.956 -4.955 0.001 (0) - CaH[13C]O3+ 1.115e-06 1.022e-06 -5.953 -5.990 -0.037 (0) - H[13C]O2[18O]- 1.053e-07 9.635e-08 -6.978 -7.016 -0.039 (0) - H[13C]O[18O]O- 1.053e-07 9.635e-08 -6.978 -7.016 -0.039 (0) - H[13C][18O]O2- 1.053e-07 9.635e-08 -6.978 -7.016 -0.039 (0) - Ca[13C]O3 6.119e-08 6.129e-08 -7.213 -7.213 0.001 (0) - [13C]O[18O] 4.607e-08 4.614e-08 -7.337 -7.336 0.001 (0) - [13C]O3-2 3.139e-08 2.199e-08 -7.503 -7.658 -0.155 (0) - CaH[13C][18O]O2+ 2.224e-09 2.040e-09 -8.653 -8.690 -0.037 (0) - CaH[13C]O2[18O]+ 2.224e-09 2.040e-09 -8.653 -8.690 -0.037 (0) - CaH[13C]O[18O]O+ 2.224e-09 2.040e-09 -8.653 -8.690 -0.037 (0) - Ca[13C]O2[18O] 3.663e-10 3.669e-10 -9.436 -9.435 0.001 (0) - H[13C][18O]O[18O]- 2.101e-10 1.922e-10 -9.678 -9.716 -0.039 (0) - H[13C]O[18O]2- 2.101e-10 1.922e-10 -9.678 -9.716 -0.039 (0) - H[13C][18O]2O- 2.101e-10 1.922e-10 -9.678 -9.716 -0.039 (0) - [13C]O2[18O]-2 1.879e-10 1.316e-10 -9.726 -9.881 -0.155 (0) -[14C](-4) 4.485e-32 - [14C]H4 4.485e-32 4.492e-32 -31.348 -31.348 0.001 (0) -[14C](4) 1.664e-17 - H[14C]O3- 1.344e-17 1.229e-17 -16.872 -16.910 -0.039 (0) - [14C]O2 2.796e-18 2.801e-18 -17.553 -17.553 0.001 (0) - CaH[14C]O3+ 2.838e-19 2.603e-19 -18.547 -18.585 -0.037 (0) - H[14C][18O]O2- 2.681e-20 2.453e-20 -19.572 -19.610 -0.039 (0) - H[14C]O2[18O]- 2.681e-20 2.453e-20 -19.572 -19.610 -0.039 (0) - H[14C]O[18O]O- 2.681e-20 2.453e-20 -19.572 -19.610 -0.039 (0) - Ca[14C]O3 1.556e-20 1.558e-20 -19.808 -19.807 0.001 (0) - [14C]O[18O] 1.163e-20 1.165e-20 -19.935 -19.934 0.001 (0) - [14C]O3-2 7.980e-21 5.590e-21 -20.098 -20.253 -0.155 (0) - CaH[14C]O[18O]O+ 5.662e-22 5.194e-22 -21.247 -21.285 -0.037 (0) - CaH[14C]O2[18O]+ 5.662e-22 5.194e-22 -21.247 -21.285 -0.037 (0) - CaH[14C][18O]O2+ 5.662e-22 5.194e-22 -21.247 -21.285 -0.037 (0) - Ca[14C]O2[18O] 9.311e-23 9.326e-23 -22.031 -22.030 0.001 (0) - H[14C][18O]O[18O]- 5.349e-23 4.894e-23 -22.272 -22.310 -0.039 (0) - H[14C][18O]2O- 5.349e-23 4.894e-23 -22.272 -22.310 -0.039 (0) - H[14C]O[18O]2- 5.349e-23 4.894e-23 -22.272 -22.310 -0.039 (0) - [14C]O2[18O]-2 4.776e-23 3.346e-23 -22.321 -22.475 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.480 -67.479 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.879 -69.878 0.001 (0) +[13C](-4) 1.699e-18 + [13C]H4 1.699e-18 1.702e-18 -17.770 -17.769 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 4.266e-31 + [14C]H4 4.266e-31 4.273e-31 -30.370 -30.369 0.001 (0) +[14C](4) 1.649e-17 + H[14C]O3- 1.332e-17 1.218e-17 -16.876 -16.914 -0.039 (0) + [14C]O2 2.771e-18 2.776e-18 -17.557 -17.557 0.001 (0) + CaH[14C]O3+ 2.812e-19 2.580e-19 -18.551 -18.588 -0.037 (0) + H[14C]O2[18O]- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) + H[14C]O[18O]O- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) + H[14C][18O]O2- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) + Ca[14C]O3 1.542e-20 1.544e-20 -19.812 -19.811 0.001 (0) + [14C]O[18O] 1.152e-20 1.154e-20 -19.938 -19.938 0.001 (0) + [14C]O3-2 7.908e-21 5.540e-21 -20.102 -20.256 -0.155 (0) + CaH[14C]O2[18O]+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0) + CaH[14C]O[18O]O+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0) + CaH[14C][18O]O2+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0) + Ca[14C]O2[18O] 9.228e-23 9.243e-23 -22.035 -22.034 0.001 (0) + H[14C]O[18O]2- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0) + H[14C][18O]2O- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0) + H[14C][18O]O[18O]- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0) + [14C]O2[18O]-2 4.734e-23 3.316e-23 -22.325 -22.479 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.388 -69.387 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.389 -72.388 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.879 -69.878 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.880 -72.879 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -15.89 -18.75 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.45 -22.95 -1.50 [14C][18O]2 - [14C]H4(g) -28.49 -31.35 -2.86 [14C]H4 - [14C]O2(g) -16.08 -17.55 -1.47 [14C]O2 - [14C]O[18O](g) -18.47 -20.25 -1.79 [14C]O[18O] - [18O]2(g) -70.10 -72.39 -2.29 [18O]2 + [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) -21.45 -22.96 -1.50 [14C][18O]2 + [14C]H4(g) -27.51 -30.37 -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) -70.59 -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) -6.85 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.61 -14.46 8.15 Ca[14C][18O]3 + 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 @@ -20303,14 +20238,14 @@ O(0) 0.000e+00 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) -13.94 -16.80 -2.86 CH4 + CH4(g) -12.95 -15.81 -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) -9.55 -12.70 -3.15 H2 + 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) -64.10 -66.99 -2.89 O2 - O[18O](g) -66.80 -69.69 -2.89 O[18O] + O2(g) -64.59 -67.48 -2.89 O2 + O[18O](g) -67.29 -70.18 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -20382,39 +20317,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.52e-06 5.52e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.80e-05 - Ca[13C]O[18O]2(s) 6.98e-11 6.98e-11 1.40e-07 - Ca[13C][18O]3(s) 4.78e-14 4.78e-14 9.56e-11 - Ca[14C]O3(s) 1.30e-18 1.30e-18 2.60e-15 - Ca[14C]O2[18O](s) 8.00e-21 8.00e-21 1.60e-17 - Ca[14C]O[18O]2(s) 1.64e-23 1.64e-23 3.28e-20 - Ca[14C][18O]3(s) 1.01e-27 1.02e-29 2.02e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.29e-18 1.29e-18 2.57e-15 + Ca[14C]O2[18O](s) 7.92e-21 7.92e-21 1.58e-17 + Ca[14C]O[18O]2(s) 1.63e-23 1.63e-23 3.25e-20 + Ca[14C][18O]3(s) 1.11e-26 1.01e-26 2.23e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9864 permil - R(13C) 1.12030e-02 2.0385 permil - R(14C) 2.62432e-15 0.22318 pmc - R(18O) H2O(l) 1.99520e-03 -4.9879 permil + R(18O) 1.99520e-03 -4.9861 permil + R(13C) 1.11642e-02 -1.4351 permil + R(14C) 2.60066e-15 0.22117 pmc + R(18O) H2O(l) 1.99520e-03 -4.9876 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil - R(13C) CO2(aq) 1.11228e-02 -5.1327 permil - R(14C) CO2(aq) 2.58687e-15 0.21999 pmc - R(18O) CO2(aq) 2.07916e-03 36.886 permil - R(18O) HCO3- 1.99520e-03 -4.9879 permil - R(13C) HCO3- 1.12196e-02 3.5226 permil - R(14C) HCO3- 2.63208e-15 0.22384 pmc - R(18O) CO3-2 1.99520e-03 -4.9879 permil - R(13C) CO3-2 1.12035e-02 2.0824 permil - R(14C) CO3-2 2.62453e-15 0.2232 pmc - R(13C) CH4(aq) 1.11228e-02 -5.1327 permil - R(14C) CH4(aq) 2.58687e-15 0.21999 pmc + R(13C) CO2(aq) 1.10843e-02 -8.5814 permil + R(14C) CO2(aq) 2.56354e-15 0.21801 pmc + R(18O) CO2(aq) 2.07916e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9876 permil + R(13C) HCO3- 1.11807e-02 0.043839 permil + R(14C) HCO3- 2.60834e-15 0.22182 pmc + R(18O) CO3-2 1.99520e-03 -4.9876 permil + R(13C) CO3-2 1.11646e-02 -1.3913 permil + R(14C) CO3-2 2.60086e-15 0.22118 pmc + R(13C) CH4(aq) 1.10843e-02 -8.5814 permil + R(14C) CH4(aq) 2.56354e-15 0.21801 pmc R(18O) Calcite 2.05264e-03 23.659 permil - R(13C) Calcite 1.12418e-02 5.5102 permil - R(14C) Calcite 2.64251e-15 0.22472 pmc + R(13C) Calcite 1.12028e-02 2.0246 permil + R(14C) Calcite 2.61868e-15 0.2227 pmc --------------------------------Isotope Alphas--------------------------------- @@ -20428,11 +20363,11 @@ Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7081e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.7732e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1546e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.2149e-12 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 @@ -20443,156 +20378,156 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.542e-05 6.523e-05 - [14C] 1.532e-17 1.528e-17 + [13C] 6.520e-05 6.501e-05 + [14C] 1.519e-17 1.514e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.229 Adjusted to redox equilibrium + pe = -2.340 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.451e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 37 (138 overall) + Iterations = 54 (155 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.096e-17 - CH4 2.096e-17 2.100e-17 -16.679 -16.678 0.001 (0) +C(-4) 1.629e-16 + CH4 1.629e-16 1.631e-16 -15.788 -15.787 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.957e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.114e-06 1.022e-06 -5.953 -5.990 -0.037 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.117e-08 6.127e-08 -7.213 -7.213 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.297e-13 - H2 2.148e-13 2.152e-13 -12.668 -12.667 0.001 (0) +H(0) 7.173e-13 + H2 3.587e-13 3.593e-13 -12.445 -12.445 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.048 -67.047 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.447 -69.446 0.001 (0) -[13C](-4) 2.332e-19 - [13C]H4 2.332e-19 2.335e-19 -18.632 -18.632 0.001 (0) -[13C](4) 6.542e-05 - H[13C]O3- 5.277e-05 4.828e-05 -4.278 -4.316 -0.039 (0) - [13C]O2 1.108e-05 1.109e-05 -4.956 -4.955 0.001 (0) - CaH[13C]O3+ 1.114e-06 1.022e-06 -5.953 -5.990 -0.037 (0) - H[13C]O[18O]O- 1.053e-07 9.632e-08 -6.978 -7.016 -0.039 (0) - H[13C][18O]O2- 1.053e-07 9.632e-08 -6.978 -7.016 -0.039 (0) - H[13C]O2[18O]- 1.053e-07 9.632e-08 -6.978 -7.016 -0.039 (0) - Ca[13C]O3 6.117e-08 6.127e-08 -7.213 -7.213 0.001 (0) - [13C]O[18O] 4.606e-08 4.613e-08 -7.337 -7.336 0.001 (0) - [13C]O3-2 3.138e-08 2.198e-08 -7.503 -7.658 -0.155 (0) - CaH[13C]O2[18O]+ 2.223e-09 2.039e-09 -8.653 -8.690 -0.037 (0) - CaH[13C]O[18O]O+ 2.223e-09 2.039e-09 -8.653 -8.690 -0.037 (0) - CaH[13C][18O]O2+ 2.223e-09 2.039e-09 -8.653 -8.690 -0.037 (0) - Ca[13C]O2[18O] 3.662e-10 3.668e-10 -9.436 -9.436 0.001 (0) - H[13C][18O]O[18O]- 2.101e-10 1.922e-10 -9.678 -9.716 -0.039 (0) - H[13C]O[18O]2- 2.101e-10 1.922e-10 -9.678 -9.716 -0.039 (0) - H[13C][18O]2O- 2.101e-10 1.922e-10 -9.678 -9.716 -0.039 (0) - [13C]O2[18O]-2 1.878e-10 1.316e-10 -9.726 -9.881 -0.155 (0) -[14C](-4) 5.423e-32 - [14C]H4 5.423e-32 5.431e-32 -31.266 -31.265 0.001 (0) -[14C](4) 1.532e-17 - H[14C]O3- 1.238e-17 1.133e-17 -16.907 -16.946 -0.039 (0) - [14C]O2 2.576e-18 2.580e-18 -17.589 -17.588 0.001 (0) - CaH[14C]O3+ 2.614e-19 2.398e-19 -18.583 -18.620 -0.037 (0) - H[14C][18O]O2- 2.470e-20 2.260e-20 -19.607 -19.646 -0.039 (0) - H[14C]O2[18O]- 2.470e-20 2.260e-20 -19.607 -19.646 -0.039 (0) - H[14C]O[18O]O- 2.470e-20 2.260e-20 -19.607 -19.646 -0.039 (0) - Ca[14C]O3 1.433e-20 1.435e-20 -19.844 -19.843 0.001 (0) - [14C]O[18O] 1.071e-20 1.073e-20 -19.970 -19.969 0.001 (0) - [14C]O3-2 7.351e-21 5.150e-21 -20.134 -20.288 -0.155 (0) - CaH[14C]O[18O]O+ 5.216e-22 4.784e-22 -21.283 -21.320 -0.037 (0) - CaH[14C]O2[18O]+ 5.216e-22 4.784e-22 -21.283 -21.320 -0.037 (0) - CaH[14C][18O]O2+ 5.216e-22 4.784e-22 -21.283 -21.320 -0.037 (0) - Ca[14C]O2[18O] 8.578e-23 8.592e-23 -22.067 -22.066 0.001 (0) - H[14C][18O]2O- 4.928e-23 4.508e-23 -22.307 -22.346 -0.039 (0) - H[14C]O[18O]2- 4.928e-23 4.508e-23 -22.307 -22.346 -0.039 (0) - H[14C][18O]O[18O]- 4.928e-23 4.508e-23 -22.307 -22.346 -0.039 (0) - [14C]O2[18O]-2 4.400e-23 3.083e-23 -22.357 -22.511 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.493 -67.493 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.892 -69.892 0.001 (0) +[13C](-4) 1.805e-18 + [13C]H4 1.805e-18 1.808e-18 -17.743 -17.743 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 4.175e-31 + [14C]H4 4.175e-31 4.182e-31 -30.379 -30.379 0.001 (0) +[14C](4) 1.519e-17 + H[14C]O3- 1.227e-17 1.122e-17 -16.911 -16.950 -0.039 (0) + [14C]O2 2.553e-18 2.557e-18 -17.593 -17.592 0.001 (0) + CaH[14C]O3+ 2.591e-19 2.376e-19 -18.587 -18.624 -0.037 (0) + H[14C]O2[18O]- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) + H[14C]O[18O]O- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) + H[14C][18O]O2- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) + Ca[14C]O3 1.420e-20 1.423e-20 -19.848 -19.847 0.001 (0) + [14C]O[18O] 1.062e-20 1.063e-20 -19.974 -19.973 0.001 (0) + [14C]O3-2 7.285e-21 5.104e-21 -20.138 -20.292 -0.155 (0) + CaH[14C]O2[18O]+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0) + CaH[14C]O[18O]O+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0) + CaH[14C][18O]O2+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0) + Ca[14C]O2[18O] 8.501e-23 8.515e-23 -22.071 -22.070 0.001 (0) + H[14C]O[18O]2- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0) + H[14C][18O]2O- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0) + H[14C][18O]O[18O]- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0) + [14C]O2[18O]-2 4.361e-23 3.055e-23 -22.360 -22.515 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.447 -69.446 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.448 -72.447 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.892 -69.892 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.893 -72.893 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - [13C][18O]2(g) -8.85 -10.35 -1.50 [13C][18O]2 - [13C]H4(g) -15.77 -18.63 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.95 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.65 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.48 -22.99 -1.50 [14C][18O]2 - [14C]H4(g) -28.41 -31.27 -2.86 [14C]H4 + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -14.88 -17.74 -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) -21.49 -22.99 -1.50 [14C][18O]2 + [14C]H4(g) -27.52 -30.38 -2.86 [14C]H4 [14C]O2(g) -16.12 -17.59 -1.47 [14C]O2 - [14C]O[18O](g) -18.50 -20.29 -1.79 [14C]O[18O] - [18O]2(g) -70.16 -72.45 -2.29 [18O]2 + [14C]O[18O](g) -18.51 -20.29 -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) -6.85 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.65 -14.49 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.80 -9.09 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.59 -6.39 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.48 -11.79 7.69 Ca[14C]O[18O]2 + 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) -13.82 -16.68 -2.86 CH4 + CH4(g) -12.93 -15.79 -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) -9.52 -12.67 -3.15 H2 + H2(g) -9.29 -12.44 -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) -64.16 -67.05 -2.89 O2 - O[18O](g) -66.86 -69.75 -2.89 O[18O] + O2(g) -64.60 -67.49 -2.89 O2 + O[18O](g) -67.30 -70.19 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -20616,6 +20551,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 80. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -20658,39 +20599,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.52e-06 5.52e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.80e-05 - Ca[13C]O[18O]2(s) 6.98e-11 6.98e-11 1.40e-07 - Ca[13C][18O]3(s) 4.78e-14 4.78e-14 9.55e-11 - Ca[14C]O3(s) 1.20e-18 1.20e-18 2.39e-15 - Ca[14C]O2[18O](s) 7.37e-21 7.37e-21 1.47e-17 - Ca[14C]O[18O]2(s) 1.51e-23 1.51e-23 3.02e-20 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.19e-18 1.19e-18 2.37e-15 + Ca[14C]O2[18O](s) 7.30e-21 7.30e-21 1.46e-17 + Ca[14C]O[18O]2(s) 1.50e-23 1.50e-23 3.00e-20 + Ca[14C][18O]3(s) 1.03e-26 9.25e-27 2.05e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9863 permil - R(13C) 1.12000e-02 1.7694 permil - R(14C) 2.41759e-15 0.2056 pmc - R(18O) H2O(l) 1.99520e-03 -4.9878 permil + R(18O) 1.99520e-03 -4.986 permil + R(13C) 1.11642e-02 -1.4314 permil + R(14C) 2.39580e-15 0.20374 pmc + R(18O) H2O(l) 1.99520e-03 -4.9875 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil - R(13C) CO2(aq) 1.11198e-02 -5.3998 permil - R(14C) CO2(aq) 2.38309e-15 0.20266 pmc - R(18O) CO2(aq) 2.07916e-03 36.886 permil - R(18O) HCO3- 1.99520e-03 -4.9878 permil - R(13C) HCO3- 1.12166e-02 3.2531 permil - R(14C) HCO3- 2.42473e-15 0.2062 pmc - R(18O) CO3-2 1.99520e-03 -4.9878 permil - R(13C) CO3-2 1.12005e-02 1.8133 permil - R(14C) CO3-2 2.41778e-15 0.20561 pmc - R(13C) CH4(aq) 1.11198e-02 -5.3998 permil - R(14C) CH4(aq) 2.38309e-15 0.20266 pmc + R(13C) CO2(aq) 1.10843e-02 -8.5777 permil + R(14C) CO2(aq) 2.36160e-15 0.20084 pmc + R(18O) CO2(aq) 2.07917e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9875 permil + R(13C) HCO3- 1.11807e-02 0.047547 permil + R(14C) HCO3- 2.40287e-15 0.20435 pmc + R(18O) CO3-2 1.99520e-03 -4.9875 permil + R(13C) CO3-2 1.11647e-02 -1.3876 permil + R(14C) CO3-2 2.39598e-15 0.20376 pmc + R(13C) CH4(aq) 1.10843e-02 -8.5777 permil + R(14C) CH4(aq) 2.36160e-15 0.20084 pmc R(18O) Calcite 2.05264e-03 23.659 permil - R(13C) Calcite 1.12388e-02 5.2402 permil - R(14C) Calcite 2.43435e-15 0.20702 pmc + R(13C) Calcite 1.12029e-02 2.0283 permil + R(14C) Calcite 2.41240e-15 0.20516 pmc --------------------------------Isotope Alphas--------------------------------- @@ -20701,14 +20642,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 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 -1.6346e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6467e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.3267e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 6.4393e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 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 @@ -20719,156 +20660,156 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.540e-05 6.521e-05 - [14C] 1.412e-17 1.408e-17 + [13C] 6.520e-05 6.501e-05 + [14C] 1.399e-17 1.395e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.224 Adjusted to redox equilibrium + pe = -2.340 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.451e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Iterations = 78 (179 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.904e-17 - CH4 1.904e-17 1.907e-17 -16.720 -16.720 0.001 (0) +C(-4) 1.621e-16 + CH4 1.621e-16 1.624e-16 -15.790 -15.789 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) - CO2 9.957e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.114e-06 1.022e-06 -5.953 -5.991 -0.037 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.116e-08 6.126e-08 -7.214 -7.213 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.194e-13 - H2 2.097e-13 2.101e-13 -12.678 -12.678 0.001 (0) +H(0) 7.165e-13 + H2 3.583e-13 3.588e-13 -12.446 -12.445 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.027 -67.026 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.426 -69.425 0.001 (0) -[13C](-4) 2.117e-19 - [13C]H4 2.117e-19 2.121e-19 -18.674 -18.674 0.001 (0) -[13C](4) 6.540e-05 - H[13C]O3- 5.275e-05 4.826e-05 -4.278 -4.316 -0.039 (0) - [13C]O2 1.107e-05 1.109e-05 -4.956 -4.955 0.001 (0) - CaH[13C]O3+ 1.114e-06 1.022e-06 -5.953 -5.991 -0.037 (0) - H[13C][18O]O2- 1.053e-07 9.629e-08 -6.978 -7.016 -0.039 (0) - H[13C]O2[18O]- 1.053e-07 9.629e-08 -6.978 -7.016 -0.039 (0) - H[13C]O[18O]O- 1.053e-07 9.629e-08 -6.978 -7.016 -0.039 (0) - Ca[13C]O3 6.116e-08 6.126e-08 -7.214 -7.213 0.001 (0) - [13C]O[18O] 4.604e-08 4.612e-08 -7.337 -7.336 0.001 (0) - [13C]O3-2 3.137e-08 2.198e-08 -7.503 -7.658 -0.155 (0) - CaH[13C]O[18O]O+ 2.223e-09 2.039e-09 -8.653 -8.691 -0.037 (0) - CaH[13C][18O]O2+ 2.223e-09 2.039e-09 -8.653 -8.691 -0.037 (0) - CaH[13C]O2[18O]+ 2.223e-09 2.039e-09 -8.653 -8.691 -0.037 (0) - Ca[13C]O2[18O] 3.661e-10 3.667e-10 -9.436 -9.436 0.001 (0) - H[13C][18O]O[18O]- 2.100e-10 1.921e-10 -9.678 -9.716 -0.039 (0) - H[13C]O[18O]2- 2.100e-10 1.921e-10 -9.678 -9.716 -0.039 (0) - H[13C][18O]2O- 2.100e-10 1.921e-10 -9.678 -9.716 -0.039 (0) - [13C]O2[18O]-2 1.878e-10 1.316e-10 -9.726 -9.881 -0.155 (0) -[14C](-4) 4.537e-32 - [14C]H4 4.537e-32 4.545e-32 -31.343 -31.342 0.001 (0) -[14C](4) 1.412e-17 - H[14C]O3- 1.140e-17 1.043e-17 -16.943 -16.982 -0.039 (0) - [14C]O2 2.373e-18 2.377e-18 -17.625 -17.624 0.001 (0) - CaH[14C]O3+ 2.408e-19 2.209e-19 -18.618 -18.656 -0.037 (0) - H[14C][18O]O2- 2.275e-20 2.082e-20 -19.643 -19.682 -0.039 (0) - H[14C]O2[18O]- 2.275e-20 2.082e-20 -19.643 -19.682 -0.039 (0) - H[14C]O[18O]O- 2.275e-20 2.082e-20 -19.643 -19.682 -0.039 (0) - Ca[14C]O3 1.320e-20 1.322e-20 -19.879 -19.879 0.001 (0) - [14C]O[18O] 9.868e-21 9.884e-21 -20.006 -20.005 0.001 (0) - [14C]O3-2 6.772e-21 4.744e-21 -20.169 -20.324 -0.155 (0) - CaH[14C]O[18O]O+ 4.805e-22 4.408e-22 -21.318 -21.356 -0.037 (0) - CaH[14C]O2[18O]+ 4.805e-22 4.408e-22 -21.318 -21.356 -0.037 (0) - CaH[14C][18O]O2+ 4.805e-22 4.408e-22 -21.318 -21.356 -0.037 (0) - Ca[14C]O2[18O] 7.902e-23 7.915e-23 -22.102 -22.102 0.001 (0) - H[14C]O[18O]2- 4.540e-23 4.153e-23 -22.343 -22.382 -0.039 (0) - H[14C][18O]O[18O]- 4.540e-23 4.153e-23 -22.343 -22.382 -0.039 (0) - H[14C][18O]2O- 4.540e-23 4.153e-23 -22.343 -22.382 -0.039 (0) - [14C]O2[18O]-2 4.054e-23 2.840e-23 -22.392 -22.547 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.492 -67.492 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.891 -69.891 0.001 (0) +[13C](-4) 1.797e-18 + [13C]H4 1.797e-18 1.800e-18 -17.745 -17.745 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.829e-31 + [14C]H4 3.829e-31 3.835e-31 -30.417 -30.416 0.001 (0) +[14C](4) 1.399e-17 + H[14C]O3- 1.130e-17 1.034e-17 -16.947 -16.985 -0.039 (0) + [14C]O2 2.352e-18 2.356e-18 -17.629 -17.628 0.001 (0) + CaH[14C]O3+ 2.387e-19 2.189e-19 -18.622 -18.660 -0.037 (0) + H[14C]O2[18O]- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) + H[14C]O[18O]O- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) + H[14C][18O]O2- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) + Ca[14C]O3 1.308e-20 1.310e-20 -19.883 -19.883 0.001 (0) + [14C]O[18O] 9.779e-21 9.795e-21 -20.010 -20.009 0.001 (0) + [14C]O3-2 6.711e-21 4.702e-21 -20.173 -20.328 -0.155 (0) + CaH[14C]O2[18O]+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0) + CaH[14C]O[18O]O+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0) + CaH[14C][18O]O2+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0) + Ca[14C]O2[18O] 7.831e-23 7.844e-23 -22.106 -22.105 0.001 (0) + H[14C]O[18O]2- 4.499e-23 4.116e-23 -22.347 -22.386 -0.039 (0) + H[14C][18O]2O- 4.499e-23 4.116e-23 -22.347 -22.386 -0.039 (0) + H[14C][18O]O[18O]- 4.499e-23 4.116e-23 -22.347 -22.386 -0.039 (0) + [14C]O2[18O]-2 4.017e-23 2.814e-23 -22.396 -22.551 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.426 -69.425 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.427 -72.427 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.891 -69.891 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.892 -72.892 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) -15.81 -18.67 -2.86 [13C]H4 + [13C]H4(g) -14.88 -17.74 -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) -21.52 -23.02 -1.50 [14C][18O]2 - [14C]H4(g) -28.48 -31.34 -2.86 [14C]H4 - [14C]O2(g) -16.16 -17.62 -1.47 [14C]O2 - [14C]O[18O](g) -18.54 -20.32 -1.79 [14C]O[18O] - [18O]2(g) -70.14 -72.43 -2.29 [18O]2 + [14C][18O]2(g) -21.52 -23.03 -1.50 [14C][18O]2 + [14C]H4(g) -27.56 -30.42 -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) -70.60 -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) -22.68 -14.53 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.83 -9.13 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.62 -6.43 8.19 Ca[14C]O3 + 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) -13.86 -16.72 -2.86 CH4 + CH4(g) -12.93 -15.79 -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) -9.53 -12.68 -3.15 H2 + 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) -64.13 -67.03 -2.89 O2 - O[18O](g) -66.83 -69.73 -2.89 O[18O] + O2(g) -64.60 -67.49 -2.89 O2 + O[18O](g) -67.30 -70.19 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -20892,6 +20833,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 81. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -20934,39 +20881,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.52e-06 5.52e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.80e-05 - Ca[13C]O[18O]2(s) 6.98e-11 6.98e-11 1.40e-07 - Ca[13C][18O]3(s) 4.78e-14 4.78e-14 9.55e-11 - Ca[14C]O3(s) 1.10e-18 1.10e-18 2.20e-15 - Ca[14C]O2[18O](s) 6.79e-21 6.79e-21 1.36e-17 - Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 - Ca[14C][18O]3(s) 1.02e-27 2.47e-29 2.05e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.09e-18 1.09e-18 2.18e-15 + Ca[14C]O2[18O](s) 6.73e-21 6.73e-21 1.35e-17 + Ca[14C]O[18O]2(s) 1.38e-23 1.38e-23 2.76e-20 + Ca[14C][18O]3(s) 9.45e-27 8.45e-27 1.89e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9861 permil - R(13C) 1.11972e-02 1.5215 permil - R(14C) 2.22715e-15 0.1894 pmc - R(18O) H2O(l) 1.99520e-03 -4.9877 permil + R(18O) 1.99520e-03 -4.9858 permil + R(13C) 1.11642e-02 -1.428 permil + R(14C) 2.20708e-15 0.18769 pmc + R(18O) H2O(l) 1.99520e-03 -4.9873 permil R(18O) OH- 1.92123e-03 -41.875 permil - R(18O) H3O+ 2.04133e-03 18.02 permil - R(13C) CO2(aq) 1.11171e-02 -5.6459 permil - R(14C) CO2(aq) 2.19536e-15 0.1867 pmc - R(18O) CO2(aq) 2.07916e-03 36.886 permil - R(18O) HCO3- 1.99520e-03 -4.9877 permil - R(13C) HCO3- 1.12138e-02 3.0048 permil - R(14C) HCO3- 2.23373e-15 0.18996 pmc - R(18O) CO3-2 1.99520e-03 -4.9877 permil - R(13C) CO3-2 1.11977e-02 1.5654 permil - R(14C) CO3-2 2.22732e-15 0.18942 pmc - R(13C) CH4(aq) 1.11171e-02 -5.6459 permil - R(14C) CH4(aq) 2.19536e-15 0.1867 pmc + R(18O) H3O+ 2.04133e-03 18.021 permil + R(13C) CO2(aq) 1.10843e-02 -8.5743 permil + R(14C) CO2(aq) 2.17557e-15 0.18502 pmc + R(18O) CO2(aq) 2.07917e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9873 permil + R(13C) HCO3- 1.11808e-02 0.050964 permil + R(14C) HCO3- 2.21359e-15 0.18825 pmc + R(18O) CO3-2 1.99520e-03 -4.9873 permil + R(13C) CO3-2 1.11647e-02 -1.3842 permil + R(14C) CO3-2 2.20725e-15 0.18771 pmc + R(13C) CH4(aq) 1.10843e-02 -8.5743 permil + R(14C) CH4(aq) 2.17557e-15 0.18502 pmc R(18O) Calcite 2.05264e-03 23.659 permil - R(13C) Calcite 1.12360e-02 4.9914 permil - R(14C) Calcite 2.24256e-15 0.19071 pmc + R(13C) Calcite 1.12029e-02 2.0317 permil + R(14C) Calcite 2.22237e-15 0.189 pmc --------------------------------Isotope Alphas--------------------------------- @@ -20977,17 +20924,17 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7571e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1546e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.199e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.8208e-11 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 21.269 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ @@ -20995,36 +20942,36 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.539e-05 6.520e-05 - [14C] 1.301e-17 1.297e-17 + [13C] 6.520e-05 6.501e-05 + [14C] 1.289e-17 1.285e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.234 Adjusted to redox equilibrium + pe = -2.333 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 + Iterations = 118 (219 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.309e-17 - CH4 2.309e-17 2.313e-17 -16.637 -16.636 0.001 (0) +C(-4) 1.426e-16 + CH4 1.426e-16 1.429e-16 -15.846 -15.845 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -21033,97 +20980,97 @@ C(4) 5.840e-03 HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.114e-06 1.022e-06 -5.953 -5.991 -0.037 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.114e-08 6.124e-08 -7.214 -7.213 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.402e-13 - H2 2.201e-13 2.205e-13 -12.657 -12.657 0.001 (0) +H(0) 6.939e-13 + H2 3.470e-13 3.475e-13 -12.460 -12.459 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.069 -67.068 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.468 -69.467 0.001 (0) -[13C](-4) 2.567e-19 - [13C]H4 2.567e-19 2.571e-19 -18.591 -18.590 0.001 (0) -[13C](4) 6.539e-05 - H[13C]O3- 5.274e-05 4.825e-05 -4.278 -4.316 -0.039 (0) - [13C]O2 1.107e-05 1.109e-05 -4.956 -4.955 0.001 (0) - CaH[13C]O3+ 1.114e-06 1.022e-06 -5.953 -5.991 -0.037 (0) - H[13C]O2[18O]- 1.052e-07 9.627e-08 -6.978 -7.017 -0.039 (0) - H[13C]O[18O]O- 1.052e-07 9.627e-08 -6.978 -7.017 -0.039 (0) - H[13C][18O]O2- 1.052e-07 9.627e-08 -6.978 -7.017 -0.039 (0) - Ca[13C]O3 6.114e-08 6.124e-08 -7.214 -7.213 0.001 (0) - [13C]O[18O] 4.603e-08 4.611e-08 -7.337 -7.336 0.001 (0) - [13C]O3-2 3.137e-08 2.197e-08 -7.504 -7.658 -0.155 (0) - CaH[13C][18O]O2+ 2.222e-09 2.038e-09 -8.653 -8.691 -0.037 (0) - CaH[13C]O2[18O]+ 2.222e-09 2.038e-09 -8.653 -8.691 -0.037 (0) - CaH[13C]O[18O]O+ 2.222e-09 2.038e-09 -8.653 -8.691 -0.037 (0) - Ca[13C]O2[18O] 3.660e-10 3.666e-10 -9.437 -9.436 0.001 (0) - H[13C][18O]O[18O]- 2.100e-10 1.921e-10 -9.678 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.100e-10 1.921e-10 -9.678 -9.717 -0.039 (0) - H[13C][18O]2O- 2.100e-10 1.921e-10 -9.678 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.877e-10 1.315e-10 -9.726 -9.881 -0.155 (0) -[14C](-4) 5.069e-32 - [14C]H4 5.069e-32 5.078e-32 -31.295 -31.294 0.001 (0) -[14C](4) 1.301e-17 - H[14C]O3- 1.051e-17 9.611e-18 -16.979 -17.017 -0.039 (0) - [14C]O2 2.186e-18 2.190e-18 -17.660 -17.660 0.001 (0) - CaH[14C]O3+ 2.218e-19 2.035e-19 -18.654 -18.691 -0.037 (0) - H[14C][18O]O2- 2.096e-20 1.918e-20 -19.679 -19.717 -0.039 (0) - H[14C]O2[18O]- 2.096e-20 1.918e-20 -19.679 -19.717 -0.039 (0) - H[14C]O[18O]O- 2.096e-20 1.918e-20 -19.679 -19.717 -0.039 (0) - Ca[14C]O3 1.216e-20 1.218e-20 -19.915 -19.914 0.001 (0) - [14C]O[18O] 9.090e-21 9.105e-21 -20.041 -20.041 0.001 (0) - [14C]O3-2 6.239e-21 4.371e-21 -20.205 -20.359 -0.155 (0) - CaH[14C]O[18O]O+ 4.426e-22 4.060e-22 -21.354 -21.391 -0.037 (0) - CaH[14C]O2[18O]+ 4.426e-22 4.060e-22 -21.354 -21.391 -0.037 (0) - CaH[14C][18O]O2+ 4.426e-22 4.060e-22 -21.354 -21.391 -0.037 (0) - Ca[14C]O2[18O] 7.280e-23 7.292e-23 -22.138 -22.137 0.001 (0) - H[14C][18O]O[18O]- 4.182e-23 3.826e-23 -22.379 -22.417 -0.039 (0) - H[14C][18O]2O- 4.182e-23 3.826e-23 -22.379 -22.417 -0.039 (0) - H[14C]O[18O]2- 4.182e-23 3.826e-23 -22.379 -22.417 -0.039 (0) - [14C]O2[18O]-2 3.734e-23 2.616e-23 -22.428 -22.582 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.464 -67.464 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.863 -69.863 0.001 (0) +[13C](-4) 1.581e-18 + [13C]H4 1.581e-18 1.584e-18 -17.801 -17.800 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.103e-31 + [14C]H4 3.103e-31 3.108e-31 -30.508 -30.507 0.001 (0) +[14C](4) 1.289e-17 + H[14C]O3- 1.041e-17 9.525e-18 -16.982 -17.021 -0.039 (0) + [14C]O2 2.166e-18 2.170e-18 -17.664 -17.664 0.001 (0) + CaH[14C]O3+ 2.199e-19 2.017e-19 -18.658 -18.695 -0.037 (0) + H[14C]O2[18O]- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) + H[14C]O[18O]O- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) + H[14C][18O]O2- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) + Ca[14C]O3 1.205e-20 1.207e-20 -19.919 -19.918 0.001 (0) + [14C]O[18O] 9.009e-21 9.023e-21 -20.045 -20.045 0.001 (0) + [14C]O3-2 6.183e-21 4.331e-21 -20.209 -20.363 -0.155 (0) + CaH[14C]O2[18O]+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0) + CaH[14C]O[18O]O+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0) + CaH[14C][18O]O2+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0) + Ca[14C]O2[18O] 7.214e-23 7.226e-23 -22.142 -22.141 0.001 (0) + H[14C]O[18O]2- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0) + H[14C][18O]2O- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0) + H[14C][18O]O[18O]- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0) + [14C]O2[18O]-2 3.701e-23 2.593e-23 -22.432 -22.586 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.468 -69.467 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.469 -72.468 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.863 -69.863 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.865 -72.864 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) -15.73 -18.59 -2.86 [13C]H4 + [13C]H4(g) -14.94 -17.80 -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) -21.56 -23.06 -1.50 [14C][18O]2 - [14C]H4(g) -28.43 -31.29 -2.86 [14C]H4 + [14C]H4(g) -27.65 -30.51 -2.86 [14C]H4 [14C]O2(g) -16.19 -17.66 -1.47 [14C]O2 - [14C]O[18O](g) -18.57 -20.36 -1.79 [14C]O[18O] - [18O]2(g) -70.18 -72.47 -2.29 [18O]2 + [14C]O[18O](g) -18.58 -20.36 -1.79 [14C]O[18O] + [18O]2(g) -70.57 -72.86 -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] @@ -21137,14 +21084,14 @@ O(0) 0.000e+00 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) -13.78 -16.64 -2.86 CH4 + CH4(g) -12.99 -15.85 -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) -9.51 -12.66 -3.15 H2 + H2(g) -9.31 -12.46 -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) -64.18 -67.07 -2.89 O2 - O[18O](g) -66.88 -69.77 -2.89 O[18O] + O2(g) -64.57 -67.46 -2.89 O2 + O[18O](g) -67.27 -70.16 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -21216,39 +21163,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.52e-06 5.52e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.80e-05 - Ca[13C]O[18O]2(s) 6.98e-11 6.98e-11 1.40e-07 - Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.55e-11 - Ca[14C]O3(s) 1.02e-18 1.02e-18 2.03e-15 - Ca[14C]O2[18O](s) 6.25e-21 6.25e-21 1.25e-17 - Ca[14C]O[18O]2(s) 1.28e-23 1.28e-23 2.57e-20 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.01e-18 1.01e-18 2.01e-15 + Ca[14C]O2[18O](s) 6.20e-21 6.20e-21 1.24e-17 + Ca[14C]O[18O]2(s) 1.27e-23 1.27e-23 2.54e-20 + Ca[14C][18O]3(s) 8.70e-27 7.70e-27 1.74e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.986 permil - R(13C) 1.11947e-02 1.2931 permil - R(14C) 2.05171e-15 0.17448 pmc - R(18O) H2O(l) 1.99520e-03 -4.9875 permil + R(18O) 1.99520e-03 -4.9857 permil + R(13C) 1.11643e-02 -1.4248 permil + R(14C) 2.03322e-15 0.17291 pmc + R(18O) H2O(l) 1.99520e-03 -4.9872 permil R(18O) OH- 1.92123e-03 -41.875 permil - R(18O) H3O+ 2.04133e-03 18.02 permil - R(13C) CO2(aq) 1.11145e-02 -5.8728 permil - R(14C) CO2(aq) 2.02242e-15 0.17199 pmc + R(18O) H3O+ 2.04134e-03 18.021 permil + R(13C) CO2(aq) 1.10844e-02 -8.5712 permil + R(14C) CO2(aq) 2.00420e-15 0.17044 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil - R(18O) HCO3- 1.99520e-03 -4.9875 permil - R(13C) HCO3- 1.12112e-02 2.776 permil - R(14C) HCO3- 2.05777e-15 0.175 pmc - R(18O) CO3-2 1.99520e-03 -4.9875 permil - R(13C) CO3-2 1.11951e-02 1.337 permil - R(14C) CO3-2 2.05186e-15 0.17449 pmc - R(13C) CH4(aq) 1.11145e-02 -5.8728 permil - R(14C) CH4(aq) 2.02242e-15 0.17199 pmc + R(18O) HCO3- 1.99520e-03 -4.9872 permil + R(13C) HCO3- 1.11808e-02 0.054113 permil + R(14C) HCO3- 2.03922e-15 0.17342 pmc + R(18O) CO3-2 1.99520e-03 -4.9872 permil + R(13C) CO3-2 1.11648e-02 -1.3811 permil + R(14C) CO3-2 2.03338e-15 0.17292 pmc + R(13C) CH4(aq) 1.10844e-02 -8.5712 permil + R(14C) CH4(aq) 2.00420e-15 0.17044 pmc R(18O) Calcite 2.05264e-03 23.659 permil - R(13C) Calcite 1.12334e-02 4.7622 permil - R(14C) Calcite 2.06593e-15 0.17569 pmc + R(13C) Calcite 1.12030e-02 2.0349 permil + R(14C) Calcite 2.04731e-15 0.17411 pmc --------------------------------Isotope Alphas--------------------------------- @@ -21259,14 +21206,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 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 -1.5894e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6768e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.199e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 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 @@ -21277,156 +21224,156 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.537e-05 6.518e-05 - [14C] 1.198e-17 1.195e-17 + [13C] 6.520e-05 6.501e-05 + [14C] 1.187e-17 1.184e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.245 Adjusted to redox equilibrium + pe = -2.335 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 41 (142 overall) + Iterations = 111 (212 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.832e-17 - CH4 2.832e-17 2.837e-17 -16.548 -16.547 0.001 (0) +C(-4) 1.460e-16 + CH4 1.460e-16 1.463e-16 -15.836 -15.835 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.113e-06 1.021e-06 -5.953 -5.991 -0.037 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.113e-08 6.123e-08 -7.214 -7.213 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.632e-13 - H2 2.316e-13 2.320e-13 -12.635 -12.635 0.001 (0) +H(0) 6.980e-13 + H2 3.490e-13 3.496e-13 -12.457 -12.456 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.113 -67.113 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.512 -69.512 0.001 (0) -[13C](-4) 3.148e-19 - [13C]H4 3.148e-19 3.153e-19 -18.502 -18.501 0.001 (0) -[13C](4) 6.537e-05 - H[13C]O3- 5.273e-05 4.824e-05 -4.278 -4.317 -0.039 (0) - [13C]O2 1.107e-05 1.109e-05 -4.956 -4.955 0.001 (0) - CaH[13C]O3+ 1.113e-06 1.021e-06 -5.953 -5.991 -0.037 (0) - H[13C]O[18O]O- 1.052e-07 9.625e-08 -6.978 -7.017 -0.039 (0) - H[13C][18O]O2- 1.052e-07 9.625e-08 -6.978 -7.017 -0.039 (0) - H[13C]O2[18O]- 1.052e-07 9.625e-08 -6.978 -7.017 -0.039 (0) - Ca[13C]O3 6.113e-08 6.123e-08 -7.214 -7.213 0.001 (0) - [13C]O[18O] 4.602e-08 4.610e-08 -7.337 -7.336 0.001 (0) - [13C]O3-2 3.136e-08 2.197e-08 -7.504 -7.658 -0.155 (0) - CaH[13C]O2[18O]+ 2.222e-09 2.038e-09 -8.653 -8.691 -0.037 (0) - CaH[13C]O[18O]O+ 2.222e-09 2.038e-09 -8.653 -8.691 -0.037 (0) - CaH[13C][18O]O2+ 2.222e-09 2.038e-09 -8.653 -8.691 -0.037 (0) - Ca[13C]O2[18O] 3.659e-10 3.665e-10 -9.437 -9.436 0.001 (0) - H[13C][18O]O[18O]- 2.099e-10 1.920e-10 -9.678 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.099e-10 1.920e-10 -9.678 -9.717 -0.039 (0) - H[13C][18O]2O- 2.099e-10 1.920e-10 -9.678 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.877e-10 1.315e-10 -9.727 -9.881 -0.155 (0) -[14C](-4) 5.728e-32 - [14C]H4 5.728e-32 5.737e-32 -31.242 -31.241 0.001 (0) -[14C](4) 1.198e-17 - H[14C]O3- 9.678e-18 8.854e-18 -17.014 -17.053 -0.039 (0) - [14C]O2 2.014e-18 2.017e-18 -17.696 -17.695 0.001 (0) - CaH[14C]O3+ 2.044e-19 1.875e-19 -18.690 -18.727 -0.037 (0) - H[14C][18O]O2- 1.931e-20 1.767e-20 -19.714 -19.753 -0.039 (0) - H[14C]O2[18O]- 1.931e-20 1.767e-20 -19.714 -19.753 -0.039 (0) - H[14C]O[18O]O- 1.931e-20 1.767e-20 -19.714 -19.753 -0.039 (0) - Ca[14C]O3 1.120e-20 1.122e-20 -19.951 -19.950 0.001 (0) - [14C]O[18O] 8.374e-21 8.388e-21 -20.077 -20.076 0.001 (0) - [14C]O3-2 5.747e-21 4.026e-21 -20.241 -20.395 -0.155 (0) - CaH[14C]O[18O]O+ 4.078e-22 3.741e-22 -21.390 -21.427 -0.037 (0) - CaH[14C]O2[18O]+ 4.078e-22 3.741e-22 -21.390 -21.427 -0.037 (0) - CaH[14C][18O]O2+ 4.078e-22 3.741e-22 -21.390 -21.427 -0.037 (0) - Ca[14C]O2[18O] 6.706e-23 6.717e-23 -22.174 -22.173 0.001 (0) - H[14C][18O]2O- 3.853e-23 3.525e-23 -22.414 -22.453 -0.039 (0) - H[14C]O[18O]2- 3.853e-23 3.525e-23 -22.414 -22.453 -0.039 (0) - H[14C][18O]O[18O]- 3.853e-23 3.525e-23 -22.414 -22.453 -0.039 (0) - [14C]O2[18O]-2 3.440e-23 2.410e-23 -22.463 -22.618 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.470 -67.469 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.869 -69.868 0.001 (0) +[13C](-4) 1.619e-18 + [13C]H4 1.619e-18 1.621e-18 -17.791 -17.790 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.927e-31 + [14C]H4 2.927e-31 2.932e-31 -30.534 -30.533 0.001 (0) +[14C](4) 1.187e-17 + H[14C]O3- 9.591e-18 8.775e-18 -17.018 -17.057 -0.039 (0) + [14C]O2 1.996e-18 1.999e-18 -17.700 -17.699 0.001 (0) + CaH[14C]O3+ 2.025e-19 1.858e-19 -18.693 -18.731 -0.037 (0) + H[14C]O2[18O]- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) + H[14C]O[18O]O- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) + H[14C][18O]O2- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) + Ca[14C]O3 1.110e-20 1.112e-20 -19.955 -19.954 0.001 (0) + [14C]O[18O] 8.299e-21 8.313e-21 -20.081 -20.080 0.001 (0) + [14C]O3-2 5.696e-21 3.990e-21 -20.244 -20.399 -0.155 (0) + CaH[14C]O2[18O]+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0) + CaH[14C]O[18O]O+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0) + CaH[14C][18O]O2+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0) + Ca[14C]O2[18O] 6.646e-23 6.657e-23 -22.177 -22.177 0.001 (0) + H[14C]O[18O]2- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0) + H[14C][18O]2O- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0) + H[14C][18O]O[18O]- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0) + [14C]O2[18O]-2 3.409e-23 2.388e-23 -22.467 -22.622 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.512 -69.512 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.513 -72.513 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.869 -69.868 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.870 -72.869 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]H4(g) -14.93 -17.79 -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) -21.59 -23.10 -1.50 [14C][18O]2 - [14C]H4(g) -28.38 -31.24 -2.86 [14C]H4 + [14C][18O]2(g) -21.60 -23.10 -1.50 [14C][18O]2 + [14C]H4(g) -27.67 -30.53 -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) -70.22 -72.51 -2.29 [18O]2 + [18O]2(g) -70.58 -72.87 -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) -16.90 -9.20 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.69 -6.50 8.19 Ca[14C]O3 + 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) -13.69 -16.55 -2.86 CH4 + CH4(g) -12.97 -15.83 -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) -9.48 -12.63 -3.15 H2 + H2(g) -9.31 -12.46 -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) -64.22 -67.11 -2.89 O2 - O[18O](g) -66.92 -69.81 -2.89 O[18O] + O2(g) -64.58 -67.47 -2.89 O2 + O[18O](g) -67.28 -70.17 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -21492,39 +21439,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.52e-06 5.52e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.80e-05 - Ca[13C]O[18O]2(s) 6.98e-11 6.98e-11 1.40e-07 - Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.55e-11 - Ca[14C]O3(s) 9.35e-19 9.35e-19 1.87e-15 - Ca[14C]O2[18O](s) 5.76e-21 5.76e-21 1.15e-17 - Ca[14C]O[18O]2(s) 1.18e-23 1.18e-23 2.36e-20 - Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 9.27e-19 9.27e-19 1.85e-15 + Ca[14C]O2[18O](s) 5.71e-21 5.71e-21 1.14e-17 + Ca[14C]O[18O]2(s) 1.17e-23 1.17e-23 2.34e-20 + Ca[14C][18O]3(s) 8.02e-27 7.02e-27 1.60e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9859 permil - R(13C) 1.11923e-02 1.0826 permil - R(14C) 1.89008e-15 0.16074 pmc - R(18O) H2O(l) 1.99520e-03 -4.9874 permil + R(18O) 1.99520e-03 -4.9855 permil + R(13C) 1.11643e-02 -1.4219 permil + R(14C) 1.87306e-15 0.15929 pmc + R(18O) H2O(l) 1.99520e-03 -4.9871 permil R(18O) OH- 1.92123e-03 -41.875 permil - R(18O) H3O+ 2.04133e-03 18.021 permil - R(13C) CO2(aq) 1.11122e-02 -6.0818 permil - R(14C) CO2(aq) 1.86311e-15 0.15844 pmc + R(18O) H3O+ 2.04134e-03 18.021 permil + R(13C) CO2(aq) 1.10844e-02 -8.5683 permil + R(14C) CO2(aq) 1.84632e-15 0.15702 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil - R(18O) HCO3- 1.99520e-03 -4.9874 permil - R(13C) HCO3- 1.12089e-02 2.5652 permil - R(14C) HCO3- 1.89567e-15 0.16121 pmc - R(18O) CO3-2 1.99520e-03 -4.9874 permil - R(13C) CO3-2 1.11928e-02 1.1264 permil - R(14C) CO3-2 1.89023e-15 0.16075 pmc - R(13C) CH4(aq) 1.11122e-02 -6.0818 permil - R(14C) CH4(aq) 1.86311e-15 0.15844 pmc + R(18O) HCO3- 1.99520e-03 -4.9871 permil + R(13C) HCO3- 1.11808e-02 0.057015 permil + R(14C) HCO3- 1.87859e-15 0.15976 pmc + R(18O) CO3-2 1.99520e-03 -4.9871 permil + R(13C) CO3-2 1.11648e-02 -1.3782 permil + R(14C) CO3-2 1.87320e-15 0.1593 pmc + R(13C) CH4(aq) 1.10844e-02 -8.5683 permil + R(14C) CH4(aq) 1.84632e-15 0.15702 pmc R(18O) Calcite 2.05264e-03 23.659 permil - R(13C) Calcite 1.12311e-02 4.5509 permil - R(14C) Calcite 1.90318e-15 0.16185 pmc + R(13C) Calcite 1.12030e-02 2.0378 permil + R(14C) Calcite 1.88604e-15 0.16039 pmc --------------------------------Isotope Alphas--------------------------------- @@ -21535,14 +21482,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 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 -1.5692e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6898e-09 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 -3.8858e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.6653e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.9984e-12 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 @@ -21553,141 +21500,141 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.536e-05 6.517e-05 - [14C] 1.104e-17 1.101e-17 + [13C] 6.520e-05 6.501e-05 + [14C] 1.094e-17 1.091e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.272 Adjusted to redox equilibrium + pe = -2.349 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 30 + Iterations = 59 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.580e-17 - CH4 4.580e-17 4.588e-17 -16.339 -16.338 0.001 (0) +C(-4) 1.918e-16 + CH4 1.918e-16 1.921e-16 -15.717 -15.716 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.113e-06 1.021e-06 -5.953 -5.991 -0.037 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.112e-08 6.122e-08 -7.214 -7.213 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.224e-13 - H2 2.612e-13 2.616e-13 -12.583 -12.582 0.001 (0) +H(0) 7.473e-13 + H2 3.736e-13 3.743e-13 -12.428 -12.427 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.218 -67.217 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.617 -69.616 0.001 (0) -[13C](-4) 5.090e-19 - [13C]H4 5.090e-19 5.098e-19 -18.293 -18.293 0.001 (0) -[13C](4) 6.536e-05 - H[13C]O3- 5.272e-05 4.823e-05 -4.278 -4.317 -0.039 (0) - [13C]O2 1.107e-05 1.108e-05 -4.956 -4.955 0.001 (0) - CaH[13C]O3+ 1.113e-06 1.021e-06 -5.953 -5.991 -0.037 (0) - H[13C][18O]O2- 1.052e-07 9.623e-08 -6.978 -7.017 -0.039 (0) - H[13C]O2[18O]- 1.052e-07 9.623e-08 -6.978 -7.017 -0.039 (0) - H[13C]O[18O]O- 1.052e-07 9.623e-08 -6.978 -7.017 -0.039 (0) - Ca[13C]O3 6.112e-08 6.122e-08 -7.214 -7.213 0.001 (0) - [13C]O[18O] 4.601e-08 4.609e-08 -7.337 -7.336 0.001 (0) - [13C]O3-2 3.135e-08 2.196e-08 -7.504 -7.658 -0.155 (0) - CaH[13C]O[18O]O+ 2.221e-09 2.038e-09 -8.653 -8.691 -0.037 (0) - CaH[13C][18O]O2+ 2.221e-09 2.038e-09 -8.653 -8.691 -0.037 (0) - CaH[13C]O2[18O]+ 2.221e-09 2.038e-09 -8.653 -8.691 -0.037 (0) - Ca[13C]O2[18O] 3.658e-10 3.664e-10 -9.437 -9.436 0.001 (0) - H[13C][18O]O[18O]- 2.099e-10 1.920e-10 -9.678 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.099e-10 1.920e-10 -9.678 -9.717 -0.039 (0) - H[13C][18O]2O- 2.099e-10 1.920e-10 -9.678 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.877e-10 1.315e-10 -9.727 -9.881 -0.155 (0) -[14C](-4) 8.534e-32 - [14C]H4 8.534e-32 8.548e-32 -31.069 -31.068 0.001 (0) -[14C](4) 1.104e-17 - H[14C]O3- 8.916e-18 8.157e-18 -17.050 -17.088 -0.039 (0) - [14C]O2 1.855e-18 1.858e-18 -17.732 -17.731 0.001 (0) - CaH[14C]O3+ 1.883e-19 1.727e-19 -18.725 -18.763 -0.037 (0) - H[14C][18O]O2- 1.779e-20 1.627e-20 -19.750 -19.788 -0.039 (0) - H[14C]O2[18O]- 1.779e-20 1.627e-20 -19.750 -19.788 -0.039 (0) - H[14C]O[18O]O- 1.779e-20 1.627e-20 -19.750 -19.788 -0.039 (0) - Ca[14C]O3 1.032e-20 1.034e-20 -19.986 -19.986 0.001 (0) - [14C]O[18O] 7.715e-21 7.727e-21 -20.113 -20.112 0.001 (0) - [14C]O3-2 5.295e-21 3.709e-21 -20.276 -20.431 -0.155 (0) - CaH[14C]O[18O]O+ 3.756e-22 3.446e-22 -21.425 -21.463 -0.037 (0) - CaH[14C]O2[18O]+ 3.756e-22 3.446e-22 -21.425 -21.463 -0.037 (0) - CaH[14C][18O]O2+ 3.756e-22 3.446e-22 -21.425 -21.463 -0.037 (0) - Ca[14C]O2[18O] 6.178e-23 6.188e-23 -22.209 -22.208 0.001 (0) - H[14C]O[18O]2- 3.549e-23 3.247e-23 -22.450 -22.489 -0.039 (0) - H[14C][18O]O[18O]- 3.549e-23 3.247e-23 -22.450 -22.489 -0.039 (0) - H[14C][18O]2O- 3.549e-23 3.247e-23 -22.450 -22.489 -0.039 (0) - [14C]O2[18O]-2 3.169e-23 2.220e-23 -22.499 -22.654 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.529 -67.528 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.928 -69.927 0.001 (0) +[13C](-4) 2.126e-18 + [13C]H4 2.126e-18 2.130e-18 -17.672 -17.672 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.542e-31 + [14C]H4 3.542e-31 3.547e-31 -30.451 -30.450 0.001 (0) +[14C](4) 1.094e-17 + H[14C]O3- 8.836e-18 8.084e-18 -17.054 -17.092 -0.039 (0) + [14C]O2 1.839e-18 1.842e-18 -17.736 -17.735 0.001 (0) + CaH[14C]O3+ 1.866e-19 1.712e-19 -18.729 -18.767 -0.037 (0) + H[14C]O2[18O]- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) + H[14C]O[18O]O- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) + H[14C][18O]O2- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) + Ca[14C]O3 1.023e-20 1.025e-20 -19.990 -19.989 0.001 (0) + [14C]O[18O] 7.645e-21 7.658e-21 -20.117 -20.116 0.001 (0) + [14C]O3-2 5.247e-21 3.676e-21 -20.280 -20.435 -0.155 (0) + CaH[14C]O2[18O]+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0) + CaH[14C]O[18O]O+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0) + CaH[14C][18O]O2+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0) + Ca[14C]O2[18O] 6.122e-23 6.132e-23 -22.213 -22.212 0.001 (0) + H[14C]O[18O]2- 3.517e-23 3.218e-23 -22.454 -22.492 -0.039 (0) + H[14C][18O]2O- 3.517e-23 3.218e-23 -22.454 -22.492 -0.039 (0) + H[14C][18O]O[18O]- 3.517e-23 3.218e-23 -22.454 -22.492 -0.039 (0) + [14C]O2[18O]-2 3.141e-23 2.200e-23 -22.503 -22.658 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-06 4.147e-06 -5.383 -5.382 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.617 -69.616 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.618 -72.617 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.928 -69.927 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.929 -72.928 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) -15.43 -18.29 -2.86 [13C]H4 + [13C]H4(g) -14.81 -17.67 -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) -28.21 -31.07 -2.86 [14C]H4 - [14C]O2(g) -16.26 -17.73 -1.47 [14C]O2 - [14C]O[18O](g) -18.64 -20.43 -1.79 [14C]O[18O] - [18O]2(g) -70.33 -72.62 -2.29 [18O]2 + [14C]H4(g) -27.59 -30.45 -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) -70.64 -72.93 -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) -22.79 -14.64 8.15 Ca[14C][18O]3 + 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 @@ -21695,14 +21642,14 @@ O(0) 0.000e+00 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) -13.48 -16.34 -2.86 CH4 + CH4(g) -12.86 -15.72 -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) -9.43 -12.58 -3.15 H2 + H2(g) -9.28 -12.43 -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) -64.32 -67.22 -2.89 O2 - O[18O](g) -67.02 -69.92 -2.89 O[18O] + O2(g) -64.64 -67.53 -2.89 O2 + O[18O](g) -67.34 -70.23 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -21726,6 +21673,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 84. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -21768,39 +21721,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.52e-06 5.52e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.80e-05 - Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 - Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.54e-11 - Ca[14C]O3(s) 8.62e-19 8.62e-19 1.72e-15 - Ca[14C]O2[18O](s) 1.01e-27 1.01e-29 2.02e-24 - Ca[14C]O[18O]2(s) 1.09e-23 1.09e-23 2.18e-20 - Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 8.54e-19 8.54e-19 1.71e-15 + Ca[14C]O2[18O](s) 5.26e-21 5.26e-21 1.05e-17 + Ca[14C]O[18O]2(s) 1.08e-23 1.08e-23 2.16e-20 + Ca[14C][18O]3(s) 7.38e-27 6.38e-27 1.48e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9857 permil - R(13C) 1.11901e-02 0.88857 permil - R(14C) 1.74203e-15 0.14815 pmc - R(18O) H2O(l) 1.99520e-03 -4.9873 permil - R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) 1.99520e-03 -4.9854 permil + R(13C) 1.11643e-02 -1.4192 permil + R(14C) 1.72551e-15 0.14674 pmc + R(18O) H2O(l) 1.99520e-03 -4.9869 permil + R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil - R(13C) CO2(aq) 1.11101e-02 -6.2744 permil - R(14C) CO2(aq) 1.71717e-15 0.14603 pmc + R(13C) CO2(aq) 1.10844e-02 -8.5657 permil + R(14C) CO2(aq) 1.70089e-15 0.14465 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil - R(18O) HCO3- 1.99520e-03 -4.9873 permil - R(13C) HCO3- 1.12067e-02 2.3709 permil - R(14C) HCO3- 1.74718e-15 0.14858 pmc - R(18O) CO3-2 1.99520e-03 -4.9873 permil - R(13C) CO3-2 1.11906e-02 0.93243 permil - R(14C) CO3-2 1.74217e-15 0.14816 pmc - R(13C) CH4(aq) 1.11101e-02 -6.2744 permil - R(14C) CH4(aq) 1.71717e-15 0.14603 pmc - R(18O) Calcite 2.05264e-03 23.659 permil - R(13C) Calcite 1.12289e-02 4.3563 permil - R(14C) Calcite 1.74337e-15 0.14826 pmc + R(18O) HCO3- 1.99520e-03 -4.9869 permil + R(13C) HCO3- 1.11809e-02 0.059689 permil + R(14C) HCO3- 1.73061e-15 0.14717 pmc + R(18O) CO3-2 1.99520e-03 -4.9869 permil + R(13C) CO3-2 1.11648e-02 -1.3755 permil + R(14C) CO3-2 1.72565e-15 0.14675 pmc + R(13C) CH4(aq) 1.10844e-02 -8.5657 permil + R(14C) CH4(aq) 1.70089e-15 0.14465 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.12030e-02 2.0405 permil + R(14C) Calcite 1.73747e-15 0.14776 pmc --------------------------------Isotope Alphas--------------------------------- @@ -21811,17 +21764,17 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 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 -1.6811e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7969e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2101e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.9952e-12 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) 1.0153 15.143 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ @@ -21829,36 +21782,36 @@ Alpha 14C Calcite/CO2(aq) 1.0153 15.143 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.535e-05 6.516e-05 - [14C] 1.017e-17 1.014e-17 + [13C] 6.520e-05 6.501e-05 + [14C] 1.008e-17 1.005e-17 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.294 Adjusted to redox equilibrium + pe = -2.340 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.317e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 48 + Iterations = 111 (212 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.883e-17 - CH4 6.883e-17 6.895e-17 -16.162 -16.161 0.001 (0) +C(-4) 1.604e-16 + CH4 1.604e-16 1.607e-16 -15.795 -15.794 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -21873,112 +21826,112 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.113e-06 1.021e-06 -5.953 -5.991 -0.037 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.110e-08 6.120e-08 -7.214 -7.213 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.784e-13 - H2 2.892e-13 2.897e-13 -12.539 -12.538 0.001 (0) +H(0) 7.146e-13 + H2 3.573e-13 3.579e-13 -12.447 -12.446 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.306 -67.306 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.705 -69.705 0.001 (0) -[13C](-4) 7.647e-19 - [13C]H4 7.647e-19 7.660e-19 -18.116 -18.116 0.001 (0) -[13C](4) 6.535e-05 - H[13C]O3- 5.271e-05 4.822e-05 -4.278 -4.317 -0.039 (0) - [13C]O2 1.106e-05 1.108e-05 -4.956 -4.955 0.001 (0) - CaH[13C]O3+ 1.113e-06 1.021e-06 -5.953 -5.991 -0.037 (0) - H[13C]O2[18O]- 1.052e-07 9.621e-08 -6.978 -7.017 -0.039 (0) - H[13C]O[18O]O- 1.052e-07 9.621e-08 -6.978 -7.017 -0.039 (0) - H[13C][18O]O2- 1.052e-07 9.621e-08 -6.978 -7.017 -0.039 (0) - Ca[13C]O3 6.110e-08 6.120e-08 -7.214 -7.213 0.001 (0) - [13C]O[18O] 4.600e-08 4.608e-08 -7.337 -7.336 0.001 (0) - [13C]O3-2 3.135e-08 2.196e-08 -7.504 -7.658 -0.155 (0) - CaH[13C][18O]O2+ 2.221e-09 2.037e-09 -8.654 -8.691 -0.037 (0) - CaH[13C]O2[18O]+ 2.221e-09 2.037e-09 -8.654 -8.691 -0.037 (0) - CaH[13C]O[18O]O+ 2.221e-09 2.037e-09 -8.654 -8.691 -0.037 (0) - Ca[13C]O2[18O] 3.657e-10 3.663e-10 -9.437 -9.436 0.001 (0) - H[13C][18O]O[18O]- 2.098e-10 1.920e-10 -9.678 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.098e-10 1.920e-10 -9.678 -9.717 -0.039 (0) - H[13C][18O]2O- 2.098e-10 1.920e-10 -9.678 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.876e-10 1.314e-10 -9.727 -9.881 -0.155 (0) -[14C](-4) 1.182e-31 - [14C]H4 1.182e-31 1.184e-31 -30.927 -30.927 0.001 (0) -[14C](4) 1.017e-17 - H[14C]O3- 8.218e-18 7.518e-18 -17.085 -17.124 -0.039 (0) - [14C]O2 1.710e-18 1.713e-18 -17.767 -17.766 0.001 (0) - CaH[14C]O3+ 1.735e-19 1.592e-19 -18.761 -18.798 -0.037 (0) - H[14C][18O]O2- 1.640e-20 1.500e-20 -19.785 -19.824 -0.039 (0) - H[14C]O2[18O]- 1.640e-20 1.500e-20 -19.785 -19.824 -0.039 (0) - H[14C]O[18O]O- 1.640e-20 1.500e-20 -19.785 -19.824 -0.039 (0) - Ca[14C]O3 9.513e-21 9.528e-21 -20.022 -20.021 0.001 (0) - [14C]O[18O] 7.110e-21 7.122e-21 -20.148 -20.147 0.001 (0) - [14C]O3-2 4.880e-21 3.419e-21 -20.312 -20.466 -0.155 (0) - CaH[14C]O[18O]O+ 3.462e-22 3.176e-22 -21.461 -21.498 -0.037 (0) - CaH[14C]O2[18O]+ 3.462e-22 3.176e-22 -21.461 -21.498 -0.037 (0) - CaH[14C][18O]O2+ 3.462e-22 3.176e-22 -21.461 -21.498 -0.037 (0) - Ca[14C]O2[18O] 5.694e-23 5.703e-23 -22.245 -22.244 0.001 (0) - H[14C][18O]O[18O]- 3.271e-23 2.993e-23 -22.485 -22.524 -0.039 (0) - H[14C][18O]2O- 3.271e-23 2.993e-23 -22.485 -22.524 -0.039 (0) - H[14C]O[18O]2- 3.271e-23 2.993e-23 -22.485 -22.524 -0.039 (0) - [14C]O2[18O]-2 2.921e-23 2.046e-23 -22.534 -22.689 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.490 -67.489 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.889 -69.888 0.001 (0) +[13C](-4) 1.778e-18 + [13C]H4 1.778e-18 1.781e-18 -17.750 -17.749 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.729e-31 + [14C]H4 2.729e-31 2.733e-31 -30.564 -30.563 0.001 (0) +[14C](4) 1.008e-17 + H[14C]O3- 8.140e-18 7.447e-18 -17.089 -17.128 -0.039 (0) + [14C]O2 1.694e-18 1.697e-18 -17.771 -17.770 0.001 (0) + CaH[14C]O3+ 1.719e-19 1.577e-19 -18.765 -18.802 -0.037 (0) + H[14C]O2[18O]- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) + H[14C]O[18O]O- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) + H[14C][18O]O2- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) + Ca[14C]O3 9.423e-21 9.438e-21 -20.026 -20.025 0.001 (0) + [14C]O[18O] 7.043e-21 7.055e-21 -20.152 -20.152 0.001 (0) + [14C]O3-2 4.834e-21 3.386e-21 -20.316 -20.470 -0.155 (0) + CaH[14C]O2[18O]+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0) + CaH[14C]O[18O]O+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0) + CaH[14C][18O]O2+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0) + Ca[14C]O2[18O] 5.640e-23 5.649e-23 -22.249 -22.248 0.001 (0) + H[14C]O[18O]2- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0) + H[14C][18O]2O- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0) + H[14C][18O]O[18O]- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0) + [14C]O2[18O]-2 2.893e-23 2.027e-23 -22.539 -22.693 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.705 -69.705 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.706 -72.706 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.889 -69.888 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.890 -72.889 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) -15.26 -18.12 -2.86 [13C]H4 + [13C]H4(g) -14.89 -17.75 -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) -21.66 -23.17 -1.50 [14C][18O]2 - [14C]H4(g) -28.07 -30.93 -2.86 [14C]H4 + [14C][18O]2(g) -21.67 -23.17 -1.50 [14C][18O]2 + [14C]H4(g) -27.70 -30.56 -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) -70.42 -72.71 -2.29 [18O]2 + [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) -22.83 -14.67 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.97 -9.27 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.76 -6.57 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.66 -11.97 7.69 Ca[14C]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) -13.30 -16.16 -2.86 CH4 + CH4(g) -12.93 -15.79 -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) -9.39 -12.54 -3.15 H2 + 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) -64.41 -67.31 -2.89 O2 - O[18O](g) -67.11 -70.01 -2.89 O[18O] + O2(g) -64.60 -67.49 -2.89 O2 + O[18O](g) -67.30 -70.19 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22002,12 +21955,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 85. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -22050,39 +21997,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.52e-06 5.52e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.79e-05 - Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 - Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.54e-11 - Ca[14C]O3(s) 7.94e-19 7.94e-19 1.59e-15 - Ca[14C]O2[18O](s) 4.89e-21 4.89e-21 9.78e-18 - Ca[14C]O[18O]2(s) 1.00e-23 1.00e-23 2.01e-20 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 7.87e-19 7.87e-19 1.57e-15 + Ca[14C]O2[18O](s) 4.84e-21 4.84e-21 9.69e-18 + Ca[14C]O[18O]2(s) 9.94e-24 9.94e-24 1.99e-20 + Ca[14C][18O]3(s) 6.80e-27 5.80e-27 1.36e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9856 permil - R(13C) 1.11881e-02 0.70981 permil - R(14C) 1.60481e-15 0.13648 pmc - R(18O) H2O(l) 1.99520e-03 -4.9871 permil - R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) 1.99520e-03 -4.9853 permil + R(13C) 1.11644e-02 -1.4168 permil + R(14C) 1.58959e-15 0.13518 pmc + R(18O) H2O(l) 1.99520e-03 -4.9868 permil + R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil - R(13C) CO2(aq) 1.11081e-02 -6.4518 permil - R(14C) CO2(aq) 1.58190e-15 0.13453 pmc + R(13C) CO2(aq) 1.10845e-02 -8.5632 permil + R(14C) CO2(aq) 1.56690e-15 0.13325 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil - R(18O) HCO3- 1.99520e-03 -4.9871 permil - R(13C) HCO3- 1.12047e-02 2.1919 permil - R(14C) HCO3- 1.60955e-15 0.13688 pmc - R(18O) CO3-2 1.99520e-03 -4.9871 permil - R(13C) CO3-2 1.11886e-02 0.75367 permil - R(14C) CO3-2 1.60493e-15 0.13649 pmc - R(13C) CH4(aq) 1.11081e-02 -6.4518 permil - R(14C) CH4(aq) 1.58190e-15 0.13453 pmc - R(18O) Calcite 2.05264e-03 23.659 permil - R(13C) Calcite 1.12269e-02 4.1769 permil - R(14C) Calcite 1.61593e-15 0.13742 pmc + R(18O) HCO3- 1.99520e-03 -4.9868 permil + R(13C) HCO3- 1.11809e-02 0.062154 permil + R(14C) HCO3- 1.59429e-15 0.13558 pmc + R(18O) CO3-2 1.99520e-03 -4.9868 permil + R(13C) CO3-2 1.11648e-02 -1.373 permil + R(14C) CO3-2 1.58971e-15 0.13519 pmc + R(13C) CH4(aq) 1.10845e-02 -8.5632 permil + R(14C) CH4(aq) 1.56690e-15 0.13325 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.12030e-02 2.0429 permil + R(14C) Calcite 1.60061e-15 0.13612 pmc --------------------------------Isotope Alphas--------------------------------- @@ -22093,14 +22040,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 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 -1.5752e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5747e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 0 0 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-12 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 @@ -22111,141 +22058,141 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.533e-05 6.514e-05 - [14C] 9.372e-18 9.344e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 9.283e-18 9.256e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.288 Adjusted to redox equilibrium + pe = -2.339 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.392e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 (130 overall) + Iterations = 73 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.176e-17 - CH4 6.176e-17 6.187e-17 -16.209 -16.209 0.001 (0) +C(-4) 1.575e-16 + CH4 1.575e-16 1.577e-16 -15.803 -15.802 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.113e-06 1.021e-06 -5.954 -5.991 -0.037 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.109e-08 6.119e-08 -7.214 -7.213 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.629e-13 - H2 2.815e-13 2.819e-13 -12.551 -12.550 0.001 (0) +H(0) 7.113e-13 + H2 3.557e-13 3.562e-13 -12.449 -12.448 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.283 -67.282 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.682 -69.681 0.001 (0) -[13C](-4) 6.861e-19 - [13C]H4 6.861e-19 6.872e-19 -18.164 -18.163 0.001 (0) -[13C](4) 6.533e-05 - H[13C]O3- 5.270e-05 4.821e-05 -4.278 -4.317 -0.039 (0) - [13C]O2 1.106e-05 1.108e-05 -4.956 -4.955 0.001 (0) - CaH[13C]O3+ 1.113e-06 1.021e-06 -5.954 -5.991 -0.037 (0) - H[13C]O[18O]O- 1.051e-07 9.619e-08 -6.978 -7.017 -0.039 (0) - H[13C][18O]O2- 1.051e-07 9.619e-08 -6.978 -7.017 -0.039 (0) - H[13C]O2[18O]- 1.051e-07 9.619e-08 -6.978 -7.017 -0.039 (0) - Ca[13C]O3 6.109e-08 6.119e-08 -7.214 -7.213 0.001 (0) - [13C]O[18O] 4.600e-08 4.607e-08 -7.337 -7.337 0.001 (0) - [13C]O3-2 3.134e-08 2.196e-08 -7.504 -7.658 -0.155 (0) - CaH[13C]O2[18O]+ 2.220e-09 2.037e-09 -8.654 -8.691 -0.037 (0) - CaH[13C]O[18O]O+ 2.220e-09 2.037e-09 -8.654 -8.691 -0.037 (0) - CaH[13C][18O]O2+ 2.220e-09 2.037e-09 -8.654 -8.691 -0.037 (0) - Ca[13C]O2[18O] 3.657e-10 3.663e-10 -9.437 -9.436 0.001 (0) - H[13C][18O]O[18O]- 2.098e-10 1.919e-10 -9.678 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.098e-10 1.919e-10 -9.678 -9.717 -0.039 (0) - H[13C][18O]2O- 2.098e-10 1.919e-10 -9.678 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.876e-10 1.314e-10 -9.727 -9.881 -0.155 (0) -[14C](-4) 9.771e-32 - [14C]H4 9.771e-32 9.787e-32 -31.010 -31.009 0.001 (0) -[14C](4) 9.372e-18 - H[14C]O3- 7.570e-18 6.926e-18 -17.121 -17.160 -0.039 (0) - [14C]O2 1.575e-18 1.578e-18 -17.803 -17.802 0.001 (0) - CaH[14C]O3+ 1.599e-19 1.466e-19 -18.796 -18.834 -0.037 (0) - H[14C][18O]O2- 1.510e-20 1.382e-20 -19.821 -19.860 -0.039 (0) - H[14C]O2[18O]- 1.510e-20 1.382e-20 -19.821 -19.860 -0.039 (0) - H[14C]O[18O]O- 1.510e-20 1.382e-20 -19.821 -19.860 -0.039 (0) - Ca[14C]O3 8.763e-21 8.778e-21 -20.057 -20.057 0.001 (0) - [14C]O[18O] 6.550e-21 6.561e-21 -20.184 -20.183 0.001 (0) - [14C]O3-2 4.496e-21 3.149e-21 -20.347 -20.502 -0.155 (0) - CaH[14C]O[18O]O+ 3.189e-22 2.926e-22 -21.496 -21.534 -0.037 (0) - CaH[14C]O2[18O]+ 3.189e-22 2.926e-22 -21.496 -21.534 -0.037 (0) - CaH[14C][18O]O2+ 3.189e-22 2.926e-22 -21.496 -21.534 -0.037 (0) - Ca[14C]O2[18O] 5.245e-23 5.254e-23 -22.280 -22.280 0.001 (0) - H[14C][18O]2O- 3.014e-23 2.757e-23 -22.521 -22.560 -0.039 (0) - H[14C]O[18O]2- 3.014e-23 2.757e-23 -22.521 -22.560 -0.039 (0) - H[14C][18O]O[18O]- 3.014e-23 2.757e-23 -22.521 -22.560 -0.039 (0) - [14C]O2[18O]-2 2.691e-23 1.885e-23 -22.570 -22.725 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.486 -67.485 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.885 -69.884 0.001 (0) +[13C](-4) 1.746e-18 + [13C]H4 1.746e-18 1.748e-18 -17.758 -17.757 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.467e-31 + [14C]H4 2.467e-31 2.472e-31 -30.608 -30.607 0.001 (0) +[14C](4) 9.283e-18 + H[14C]O3- 7.499e-18 6.860e-18 -17.125 -17.164 -0.039 (0) + [14C]O2 1.560e-18 1.563e-18 -17.807 -17.806 0.001 (0) + CaH[14C]O3+ 1.583e-19 1.453e-19 -18.800 -18.838 -0.037 (0) + H[14C]O2[18O]- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) + H[14C]O[18O]O- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) + H[14C][18O]O2- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) + Ca[14C]O3 8.681e-21 8.695e-21 -20.061 -20.061 0.001 (0) + [14C]O[18O] 6.488e-21 6.499e-21 -20.188 -20.187 0.001 (0) + [14C]O3-2 4.453e-21 3.120e-21 -20.351 -20.506 -0.155 (0) + CaH[14C]O2[18O]+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0) + CaH[14C]O[18O]O+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0) + CaH[14C][18O]O2+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0) + Ca[14C]O2[18O] 5.196e-23 5.204e-23 -22.284 -22.284 0.001 (0) + H[14C]O[18O]2- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0) + H[14C][18O]2O- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0) + H[14C][18O]O[18O]- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0) + [14C]O2[18O]-2 2.665e-23 1.867e-23 -22.574 -22.729 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.682 -69.681 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.683 -72.682 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.885 -69.884 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.886 -72.885 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) -15.30 -18.16 -2.86 [13C]H4 + [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) -21.70 -23.20 -1.50 [14C][18O]2 - [14C]H4(g) -28.15 -31.01 -2.86 [14C]H4 - [14C]O2(g) -16.33 -17.80 -1.47 [14C]O2 - [14C]O[18O](g) -18.71 -20.50 -1.79 [14C]O[18O] - [18O]2(g) -70.39 -72.68 -2.29 [18O]2 + [14C][18O]2(g) -21.70 -23.21 -1.50 [14C][18O]2 + [14C]H4(g) -27.75 -30.61 -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) -70.59 -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) -22.86 -14.71 8.15 Ca[14C][18O]3 + 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 @@ -22253,14 +22200,14 @@ O(0) 0.000e+00 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) -13.35 -16.21 -2.86 CH4 + 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) -9.40 -12.55 -3.15 H2 + 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) -64.39 -67.28 -2.89 O2 - O[18O](g) -67.09 -69.98 -2.89 O[18O] + O2(g) -64.59 -67.49 -2.89 O2 + O[18O](g) -67.29 -70.19 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22326,39 +22273,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.52e-06 5.52e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.79e-05 - Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 - Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.54e-11 - Ca[14C]O3(s) 7.32e-19 7.32e-19 1.46e-15 - Ca[14C]O2[18O](s) 4.50e-21 4.50e-21 9.01e-18 - Ca[14C]O[18O]2(s) 9.25e-24 9.25e-24 1.85e-20 - Ca[14C][18O]3(s) 1.00e-27 0.00e+00 2.00e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 7.25e-19 7.25e-19 1.45e-15 + Ca[14C]O2[18O](s) 4.46e-21 4.46e-21 8.92e-18 + Ca[14C]O[18O]2(s) 9.16e-24 9.16e-24 1.83e-20 + Ca[14C][18O]3(s) 6.27e-27 5.27e-27 1.25e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9855 permil - R(13C) 1.11863e-02 0.5451 permil - R(14C) 1.47839e-15 0.12573 pmc - R(18O) H2O(l) 1.99520e-03 -4.987 permil + R(18O) 1.99520e-03 -4.9851 permil + R(13C) 1.11644e-02 -1.4145 permil + R(14C) 1.46437e-15 0.12453 pmc + R(18O) H2O(l) 1.99520e-03 -4.9866 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil - R(13C) CO2(aq) 1.11062e-02 -6.6154 permil - R(14C) CO2(aq) 1.45729e-15 0.12393 pmc - R(18O) CO2(aq) 2.07917e-03 36.887 permil - R(18O) HCO3- 1.99520e-03 -4.987 permil - R(13C) HCO3- 1.12029e-02 2.0269 permil - R(14C) HCO3- 1.48276e-15 0.1261 pmc - R(18O) CO3-2 1.99520e-03 -4.987 permil - R(13C) CO3-2 1.11868e-02 0.58895 permil - R(14C) CO3-2 1.47850e-15 0.12574 pmc - R(13C) CH4(aq) 1.11062e-02 -6.6154 permil - R(14C) CH4(aq) 1.45729e-15 0.12393 pmc + R(13C) CO2(aq) 1.10845e-02 -8.561 permil + R(14C) CO2(aq) 1.44347e-15 0.12276 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.9866 permil + R(13C) HCO3- 1.11809e-02 0.064424 permil + R(14C) HCO3- 1.46870e-15 0.1249 pmc + R(18O) CO3-2 1.99520e-03 -4.9866 permil + R(13C) CO3-2 1.11649e-02 -1.3708 permil + R(14C) CO3-2 1.46449e-15 0.12454 pmc + R(13C) CH4(aq) 1.10845e-02 -8.561 permil + R(14C) CH4(aq) 1.44347e-15 0.12276 pmc R(18O) Calcite 2.05264e-03 23.66 permil - R(13C) Calcite 1.12251e-02 4.0116 permil - R(14C) Calcite 1.48864e-15 0.1266 pmc + R(13C) Calcite 1.12031e-02 2.0452 permil + R(14C) Calcite 1.47452e-15 0.1254 pmc --------------------------------Isotope Alphas--------------------------------- @@ -22369,14 +22316,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 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 -1.6511e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6341e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.843e-11 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 @@ -22387,43 +22334,43 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.532e-05 6.513e-05 - [14C] 8.633e-18 8.608e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 8.552e-18 8.527e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.271 Adjusted to redox equilibrium + pe = -2.330 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.392e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 79 + Iterations = 61 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.496e-17 - CH4 4.496e-17 4.504e-17 -16.347 -16.346 0.001 (0) +C(-4) 1.340e-16 + CH4 1.340e-16 1.342e-16 -15.873 -15.872 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -22431,112 +22378,112 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.113e-06 1.021e-06 -5.954 -5.991 -0.037 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.108e-08 6.118e-08 -7.214 -7.213 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.200e-13 - H2 2.600e-13 2.604e-13 -12.585 -12.584 0.001 (0) +H(0) 6.832e-13 + H2 3.416e-13 3.422e-13 -12.466 -12.466 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.214 -67.213 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.613 -69.612 0.001 (0) -[13C](-4) 4.994e-19 - [13C]H4 4.994e-19 5.002e-19 -18.302 -18.301 0.001 (0) -[13C](4) 6.532e-05 - H[13C]O3- 5.269e-05 4.821e-05 -4.278 -4.317 -0.039 (0) - [13C]O2 1.106e-05 1.108e-05 -4.956 -4.956 0.001 (0) - CaH[13C]O3+ 1.113e-06 1.021e-06 -5.954 -5.991 -0.037 (0) - H[13C][18O]O2- 1.051e-07 9.618e-08 -6.978 -7.017 -0.039 (0) - H[13C]O2[18O]- 1.051e-07 9.618e-08 -6.978 -7.017 -0.039 (0) - H[13C]O[18O]O- 1.051e-07 9.618e-08 -6.978 -7.017 -0.039 (0) - Ca[13C]O3 6.108e-08 6.118e-08 -7.214 -7.213 0.001 (0) - [13C]O[18O] 4.599e-08 4.606e-08 -7.337 -7.337 0.001 (0) - [13C]O3-2 3.133e-08 2.195e-08 -7.504 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.220e-09 2.036e-09 -8.654 -8.691 -0.037 (0) - CaH[13C][18O]O2+ 2.220e-09 2.036e-09 -8.654 -8.691 -0.037 (0) - CaH[13C]O2[18O]+ 2.220e-09 2.036e-09 -8.654 -8.691 -0.037 (0) - Ca[13C]O2[18O] 3.656e-10 3.662e-10 -9.437 -9.436 0.001 (0) - H[13C][18O]O[18O]- 2.098e-10 1.919e-10 -9.678 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.098e-10 1.919e-10 -9.678 -9.717 -0.039 (0) - H[13C][18O]2O- 2.098e-10 1.919e-10 -9.678 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.876e-10 1.314e-10 -9.727 -9.881 -0.155 (0) -[14C](-4) 6.553e-32 - [14C]H4 6.553e-32 6.563e-32 -31.184 -31.183 0.001 (0) -[14C](4) 8.633e-18 - H[14C]O3- 6.974e-18 6.380e-18 -17.157 -17.195 -0.039 (0) - [14C]O2 1.451e-18 1.454e-18 -17.838 -17.838 0.001 (0) - CaH[14C]O3+ 1.473e-19 1.351e-19 -18.832 -18.869 -0.037 (0) - H[14C][18O]O2- 1.391e-20 1.273e-20 -19.857 -19.895 -0.039 (0) - H[14C]O2[18O]- 1.391e-20 1.273e-20 -19.857 -19.895 -0.039 (0) - H[14C]O[18O]O- 1.391e-20 1.273e-20 -19.857 -19.895 -0.039 (0) - Ca[14C]O3 8.073e-21 8.086e-21 -20.093 -20.092 0.001 (0) - [14C]O[18O] 6.034e-21 6.044e-21 -20.219 -20.219 0.001 (0) - [14C]O3-2 4.141e-21 2.901e-21 -20.383 -20.537 -0.155 (0) - CaH[14C]O[18O]O+ 2.938e-22 2.695e-22 -21.532 -21.569 -0.037 (0) - CaH[14C]O2[18O]+ 2.938e-22 2.695e-22 -21.532 -21.569 -0.037 (0) - CaH[14C][18O]O2+ 2.938e-22 2.695e-22 -21.532 -21.569 -0.037 (0) - Ca[14C]O2[18O] 4.832e-23 4.840e-23 -22.316 -22.315 0.001 (0) - H[14C]O[18O]2- 2.776e-23 2.540e-23 -22.557 -22.595 -0.039 (0) - H[14C][18O]O[18O]- 2.776e-23 2.540e-23 -22.557 -22.595 -0.039 (0) - H[14C][18O]2O- 2.776e-23 2.540e-23 -22.557 -22.595 -0.039 (0) - [14C]O2[18O]-2 2.479e-23 1.737e-23 -22.606 -22.760 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.451 -67.450 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.850 -69.849 0.001 (0) +[13C](-4) 1.485e-18 + [13C]H4 1.485e-18 1.488e-18 -17.828 -17.827 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.934e-31 + [14C]H4 1.934e-31 1.938e-31 -30.713 -30.713 0.001 (0) +[14C](4) 8.552e-18 + H[14C]O3- 6.908e-18 6.320e-18 -17.161 -17.199 -0.039 (0) + [14C]O2 1.437e-18 1.440e-18 -17.842 -17.842 0.001 (0) + CaH[14C]O3+ 1.459e-19 1.338e-19 -18.836 -18.874 -0.037 (0) + H[14C]O2[18O]- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) + H[14C]O[18O]O- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) + H[14C][18O]O2- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) + Ca[14C]O3 7.997e-21 8.010e-21 -20.097 -20.096 0.001 (0) + [14C]O[18O] 5.977e-21 5.987e-21 -20.224 -20.223 0.001 (0) + [14C]O3-2 4.102e-21 2.874e-21 -20.387 -20.542 -0.155 (0) + CaH[14C]O2[18O]+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0) + CaH[14C]O[18O]O+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0) + CaH[14C][18O]O2+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0) + Ca[14C]O2[18O] 4.787e-23 4.794e-23 -22.320 -22.319 0.001 (0) + H[14C]O[18O]2- 2.750e-23 2.516e-23 -22.561 -22.599 -0.039 (0) + H[14C][18O]2O- 2.750e-23 2.516e-23 -22.561 -22.599 -0.039 (0) + H[14C][18O]O[18O]- 2.750e-23 2.516e-23 -22.561 -22.599 -0.039 (0) + [14C]O2[18O]-2 2.455e-23 1.720e-23 -22.610 -22.764 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.613 -69.612 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.614 -72.613 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.850 -69.849 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.851 -72.850 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) -15.44 -18.30 -2.86 [13C]H4 + [13C]H4(g) -14.97 -17.83 -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) -21.73 -23.24 -1.50 [14C][18O]2 - [14C]H4(g) -28.32 -31.18 -2.86 [14C]H4 + [14C][18O]2(g) -21.74 -23.24 -1.50 [14C][18O]2 + [14C]H4(g) -27.85 -30.71 -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) -70.32 -72.61 -2.29 [18O]2 + [18O]2(g) -70.56 -72.85 -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) -22.90 -14.74 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.05 -9.34 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.83 -6.64 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.73 -12.04 7.69 Ca[14C]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) -13.49 -16.35 -2.86 CH4 + CH4(g) -13.01 -15.87 -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) -9.43 -12.58 -3.15 H2 + H2(g) -9.32 -12.47 -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) -64.32 -67.21 -2.89 O2 - O[18O](g) -67.02 -69.91 -2.89 O[18O] + O2(g) -64.56 -67.45 -2.89 O2 + O[18O](g) -67.26 -70.15 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22560,12 +22507,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 87. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -22608,39 +22549,39 @@ Calcite 5.00e-04 CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 - Ca[13C]O3(s) 5.52e-06 5.52e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.79e-05 - Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 - Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.54e-11 - Ca[14C]O3(s) 6.74e-19 6.74e-19 1.35e-15 - Ca[14C]O2[18O](s) 4.15e-21 4.15e-21 8.30e-18 - Ca[14C]O[18O]2(s) 8.52e-24 8.52e-24 1.70e-20 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 6.68e-19 6.68e-19 1.34e-15 + Ca[14C]O2[18O](s) 4.11e-21 4.11e-21 8.22e-18 + Ca[14C]O[18O]2(s) 8.44e-24 8.44e-24 1.69e-20 + Ca[14C][18O]3(s) 5.77e-27 4.77e-27 1.15e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9853 permil - R(13C) 1.11846e-02 0.39331 permil - R(14C) 1.36193e-15 0.11582 pmc - R(18O) H2O(l) 1.99520e-03 -4.9868 permil + R(18O) 1.99520e-03 -4.985 permil + R(13C) 1.11644e-02 -1.4124 permil + R(14C) 1.34902e-15 0.11472 pmc + R(18O) H2O(l) 1.99520e-03 -4.9865 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil - R(13C) CO2(aq) 1.11046e-02 -6.7661 permil - R(14C) CO2(aq) 1.34249e-15 0.11417 pmc - R(18O) CO2(aq) 2.07917e-03 36.887 permil - R(18O) HCO3- 1.99520e-03 -4.9868 permil - R(13C) HCO3- 1.12012e-02 1.8749 permil - R(14C) HCO3- 1.36595e-15 0.11616 pmc - R(18O) CO3-2 1.99520e-03 -4.9868 permil - R(13C) CO3-2 1.11851e-02 0.43716 permil - R(14C) CO3-2 1.36204e-15 0.11583 pmc - R(13C) CH4(aq) 1.11046e-02 -6.7661 permil - R(14C) CH4(aq) 1.34249e-15 0.11417 pmc + R(13C) CO2(aq) 1.10845e-02 -8.5589 permil + R(14C) CO2(aq) 1.32977e-15 0.11309 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.9865 permil + R(13C) HCO3- 1.11809e-02 0.066516 permil + R(14C) HCO3- 1.35301e-15 0.11506 pmc + R(18O) CO3-2 1.99520e-03 -4.9865 permil + R(13C) CO3-2 1.11649e-02 -1.3687 permil + R(14C) CO3-2 1.34913e-15 0.11473 pmc + R(13C) CH4(aq) 1.10845e-02 -8.5589 permil + R(14C) CH4(aq) 1.32977e-15 0.11309 pmc R(18O) Calcite 2.05264e-03 23.66 permil - R(13C) Calcite 1.12233e-02 3.8593 permil - R(14C) Calcite 1.37137e-15 0.11662 pmc + R(13C) Calcite 1.12031e-02 2.0473 permil + R(14C) Calcite 1.35837e-15 0.11552 pmc --------------------------------Isotope Alphas--------------------------------- @@ -22651,14 +22592,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 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 -1.5709e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6013e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.5099e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 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 @@ -22669,36 +22610,36 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.531e-05 6.512e-05 - [14C] 7.953e-18 7.930e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 7.878e-18 7.855e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.262 Adjusted to redox equilibrium + pe = -2.319 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.392e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 47 (148 overall) + Iterations = 91 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.831e-17 - CH4 3.831e-17 3.837e-17 -16.417 -16.416 0.001 (0) +C(-4) 1.107e-16 + CH4 1.107e-16 1.109e-16 -15.956 -15.955 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -22710,115 +22651,115 @@ C(4) 5.840e-03 CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.112e-06 1.021e-06 -5.954 -5.991 -0.037 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.107e-08 6.118e-08 -7.214 -7.213 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.996e-13 - H2 2.498e-13 2.502e-13 -12.602 -12.602 0.001 (0) +H(0) 6.514e-13 + H2 3.257e-13 3.262e-13 -12.487 -12.486 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.179 -67.178 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.578 -69.577 0.001 (0) -[13C](-4) 4.254e-19 - [13C]H4 4.254e-19 4.261e-19 -18.371 -18.370 0.001 (0) -[13C](4) 6.531e-05 - H[13C]O3- 5.268e-05 4.820e-05 -4.278 -4.317 -0.039 (0) - [13C]O2 1.106e-05 1.108e-05 -4.956 -4.956 0.001 (0) - CaH[13C]O3+ 1.112e-06 1.021e-06 -5.954 -5.991 -0.037 (0) - H[13C]O2[18O]- 1.051e-07 9.616e-08 -6.978 -7.017 -0.039 (0) - H[13C]O[18O]O- 1.051e-07 9.616e-08 -6.978 -7.017 -0.039 (0) - H[13C][18O]O2- 1.051e-07 9.616e-08 -6.978 -7.017 -0.039 (0) - Ca[13C]O3 6.107e-08 6.118e-08 -7.214 -7.213 0.001 (0) - [13C]O[18O] 4.598e-08 4.606e-08 -7.337 -7.337 0.001 (0) - [13C]O3-2 3.133e-08 2.195e-08 -7.504 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.220e-09 2.036e-09 -8.654 -8.691 -0.037 (0) - CaH[13C]O2[18O]+ 2.220e-09 2.036e-09 -8.654 -8.691 -0.037 (0) - CaH[13C]O[18O]O+ 2.220e-09 2.036e-09 -8.654 -8.691 -0.037 (0) - Ca[13C]O2[18O] 3.656e-10 3.662e-10 -9.437 -9.436 0.001 (0) - H[13C][18O]O[18O]- 2.097e-10 1.919e-10 -9.678 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.097e-10 1.919e-10 -9.678 -9.717 -0.039 (0) - H[13C][18O]2O- 2.097e-10 1.919e-10 -9.678 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.875e-10 1.314e-10 -9.727 -9.881 -0.155 (0) -[14C](-4) 5.143e-32 - [14C]H4 5.143e-32 5.152e-32 -31.289 -31.288 0.001 (0) -[14C](4) 7.953e-18 - H[14C]O3- 6.425e-18 5.878e-18 -17.192 -17.231 -0.039 (0) - [14C]O2 1.337e-18 1.339e-18 -17.874 -17.873 0.001 (0) - CaH[14C]O3+ 1.357e-19 1.244e-19 -18.868 -18.905 -0.037 (0) - H[14C][18O]O2- 1.282e-20 1.173e-20 -19.892 -19.931 -0.039 (0) - H[14C]O2[18O]- 1.282e-20 1.173e-20 -19.892 -19.931 -0.039 (0) - H[14C]O[18O]O- 1.282e-20 1.173e-20 -19.892 -19.931 -0.039 (0) - Ca[14C]O3 7.437e-21 7.449e-21 -20.129 -20.128 0.001 (0) - [14C]O[18O] 5.559e-21 5.568e-21 -20.255 -20.254 0.001 (0) - [14C]O3-2 3.815e-21 2.673e-21 -20.418 -20.573 -0.155 (0) - CaH[14C]O[18O]O+ 2.707e-22 2.483e-22 -21.568 -21.605 -0.037 (0) - CaH[14C]O2[18O]+ 2.707e-22 2.483e-22 -21.568 -21.605 -0.037 (0) - CaH[14C][18O]O2+ 2.707e-22 2.483e-22 -21.568 -21.605 -0.037 (0) - Ca[14C]O2[18O] 4.452e-23 4.459e-23 -22.351 -22.351 0.001 (0) - H[14C][18O]O[18O]- 2.557e-23 2.340e-23 -22.592 -22.631 -0.039 (0) - H[14C][18O]2O- 2.557e-23 2.340e-23 -22.592 -22.631 -0.039 (0) - H[14C]O[18O]2- 2.557e-23 2.340e-23 -22.592 -22.631 -0.039 (0) - [14C]O2[18O]-2 2.284e-23 1.600e-23 -22.641 -22.796 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.409 -67.409 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.808 -69.808 0.001 (0) +[13C](-4) 1.227e-18 + [13C]H4 1.227e-18 1.229e-18 -17.911 -17.910 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.472e-31 + [14C]H4 1.472e-31 1.475e-31 -30.832 -30.831 0.001 (0) +[14C](4) 7.878e-18 + H[14C]O3- 6.364e-18 5.822e-18 -17.196 -17.235 -0.039 (0) + [14C]O2 1.324e-18 1.326e-18 -17.878 -17.877 0.001 (0) + CaH[14C]O3+ 1.344e-19 1.233e-19 -18.872 -18.909 -0.037 (0) + H[14C]O2[18O]- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) + H[14C]O[18O]O- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) + H[14C][18O]O2- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) + Ca[14C]O3 7.367e-21 7.379e-21 -20.133 -20.132 0.001 (0) + [14C]O[18O] 5.506e-21 5.515e-21 -20.259 -20.258 0.001 (0) + [14C]O3-2 3.779e-21 2.647e-21 -20.423 -20.577 -0.155 (0) + CaH[14C]O2[18O]+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0) + CaH[14C]O[18O]O+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0) + CaH[14C][18O]O2+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0) + Ca[14C]O2[18O] 4.410e-23 4.417e-23 -22.356 -22.355 0.001 (0) + H[14C]O[18O]2- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0) + H[14C][18O]2O- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0) + H[14C][18O]O[18O]- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0) + [14C]O2[18O]-2 2.262e-23 1.585e-23 -22.646 -22.800 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.578 -69.577 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.579 -72.578 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.808 -69.808 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.810 -72.809 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) -15.51 -18.37 -2.86 [13C]H4 + [13C]H4(g) -15.05 -17.91 -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 -23.27 -1.50 [14C][18O]2 - [14C]H4(g) -28.43 -31.29 -2.86 [14C]H4 - [14C]O2(g) -16.40 -17.87 -1.47 [14C]O2 - [14C]O[18O](g) -18.79 -20.57 -1.79 [14C]O[18O] - [18O]2(g) -70.29 -72.58 -2.29 [18O]2 + [14C][18O]2(g) -21.77 -23.28 -1.50 [14C][18O]2 + [14C]H4(g) -27.97 -30.83 -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) -70.52 -72.81 -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) -22.93 -14.78 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.08 -9.38 7.70 Ca[14C]O2[18O] + 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) -13.56 -16.42 -2.86 CH4 + CH4(g) -13.10 -15.96 -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) -9.45 -12.60 -3.15 H2 + H2(g) -9.34 -12.49 -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) -64.29 -67.18 -2.89 O2 - O[18O](g) -66.99 -69.88 -2.89 O[18O] + O2(g) -64.52 -67.41 -2.89 O2 + O[18O](g) -67.22 -70.11 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22842,30 +22783,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-14 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling and reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 88. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -22909,38 +22826,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.79e-05 - Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 - Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.54e-11 - Ca[14C]O3(s) 6.21e-19 6.21e-19 1.24e-15 - Ca[14C]O2[18O](s) 3.82e-21 3.82e-21 7.65e-18 - Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 6.15e-19 6.15e-19 1.23e-15 + Ca[14C]O2[18O](s) 3.79e-21 3.79e-21 7.57e-18 + Ca[14C]O[18O]2(s) 7.77e-24 7.77e-24 1.55e-20 + Ca[14C][18O]3(s) 5.32e-27 4.32e-27 1.06e-23 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9852 permil - R(13C) 1.11830e-02 0.25345 permil - R(14C) 1.25465e-15 0.1067 pmc - R(18O) H2O(l) 1.99520e-03 -4.9867 permil + R(18O) 1.99520e-03 -4.9849 permil + R(13C) 1.11644e-02 -1.4105 permil + R(14C) 1.24276e-15 0.10569 pmc + R(18O) H2O(l) 1.99520e-03 -4.9864 permil R(18O) OH- 1.92123e-03 -41.874 permil - R(18O) H3O+ 2.04134e-03 18.021 permil - R(13C) CO2(aq) 1.11030e-02 -6.9049 permil - R(14C) CO2(aq) 1.23674e-15 0.10518 pmc - R(18O) CO2(aq) 2.07917e-03 36.887 permil - R(18O) HCO3- 1.99520e-03 -4.9867 permil - R(13C) HCO3- 1.11996e-02 1.7349 permil - R(14C) HCO3- 1.25835e-15 0.10701 pmc - R(18O) CO3-2 1.99520e-03 -4.9867 permil - R(13C) CO3-2 1.11835e-02 0.29729 permil - R(14C) CO3-2 1.25475e-15 0.10671 pmc - R(13C) CH4(aq) 1.11030e-02 -6.9049 permil - R(14C) CH4(aq) 1.23674e-15 0.10518 pmc + R(18O) H3O+ 2.04134e-03 18.022 permil + R(13C) CO2(aq) 1.10845e-02 -8.557 permil + R(14C) CO2(aq) 1.22502e-15 0.10418 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.9864 permil + R(13C) HCO3- 1.11810e-02 0.068444 permil + R(14C) HCO3- 1.24643e-15 0.106 pmc + R(18O) CO3-2 1.99520e-03 -4.9864 permil + R(13C) CO3-2 1.11649e-02 -1.3667 permil + R(14C) CO3-2 1.24285e-15 0.10569 pmc + R(13C) CH4(aq) 1.10845e-02 -8.557 permil + R(14C) CH4(aq) 1.22502e-15 0.10418 pmc R(18O) Calcite 2.05264e-03 23.66 permil - R(13C) Calcite 1.12218e-02 3.719 permil - R(14C) Calcite 1.26333e-15 0.10744 pmc + R(13C) Calcite 1.12031e-02 2.0492 permil + R(14C) Calcite 1.25137e-15 0.10642 pmc --------------------------------Isotope Alphas--------------------------------- @@ -22951,17 +22868,17 @@ Calcite 5.00e-04 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-13 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 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 -1.7476e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.4966e-09 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 -5.3291e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.3101e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.0214e-11 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 21.269 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ @@ -22969,43 +22886,43 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.531e-05 6.511e-05 - [14C] 7.327e-18 7.305e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 7.257e-18 7.236e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.282 Adjusted to redox equilibrium + pe = -2.322 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.392e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 67 (771 overall) + Iterations = 78 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.530e-17 - CH4 5.530e-17 5.539e-17 -16.257 -16.257 0.001 (0) +C(-4) 1.162e-16 + CH4 1.162e-16 1.164e-16 -15.935 -15.934 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -23013,112 +22930,112 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.107e-08 6.117e-08 -7.214 -7.213 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.476e-13 - H2 2.738e-13 2.742e-13 -12.563 -12.562 0.001 (0) +H(0) 6.592e-13 + H2 3.296e-13 3.302e-13 -12.482 -12.481 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.259 -67.258 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.658 -69.657 0.001 (0) -[13C](-4) 6.140e-19 - [13C]H4 6.140e-19 6.150e-19 -18.212 -18.211 0.001 (0) -[13C](4) 6.531e-05 - H[13C]O3- 5.268e-05 4.819e-05 -4.278 -4.317 -0.039 (0) - [13C]O2 1.106e-05 1.107e-05 -4.956 -4.956 0.001 (0) - CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) - H[13C]O[18O]O- 1.051e-07 9.615e-08 -6.978 -7.017 -0.039 (0) - H[13C][18O]O2- 1.051e-07 9.615e-08 -6.978 -7.017 -0.039 (0) - H[13C]O2[18O]- 1.051e-07 9.615e-08 -6.978 -7.017 -0.039 (0) - Ca[13C]O3 6.107e-08 6.117e-08 -7.214 -7.213 0.001 (0) - [13C]O[18O] 4.597e-08 4.605e-08 -7.337 -7.337 0.001 (0) - [13C]O3-2 3.133e-08 2.195e-08 -7.504 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.219e-09 2.036e-09 -8.654 -8.691 -0.037 (0) - CaH[13C]O[18O]O+ 2.219e-09 2.036e-09 -8.654 -8.691 -0.037 (0) - CaH[13C][18O]O2+ 2.219e-09 2.036e-09 -8.654 -8.691 -0.037 (0) - Ca[13C]O2[18O] 3.655e-10 3.661e-10 -9.437 -9.436 0.001 (0) - H[13C][18O]O[18O]- 2.097e-10 1.918e-10 -9.678 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.097e-10 1.918e-10 -9.678 -9.717 -0.039 (0) - H[13C][18O]2O- 2.097e-10 1.918e-10 -9.678 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.875e-10 1.314e-10 -9.727 -9.882 -0.155 (0) -[14C](-4) 6.839e-32 - [14C]H4 6.839e-32 6.850e-32 -31.165 -31.164 0.001 (0) -[14C](4) 7.327e-18 - H[14C]O3- 5.918e-18 5.415e-18 -17.228 -17.266 -0.039 (0) - [14C]O2 1.232e-18 1.234e-18 -17.910 -17.909 0.001 (0) - CaH[14C]O3+ 1.250e-19 1.146e-19 -18.903 -18.941 -0.037 (0) - H[14C][18O]O2- 1.181e-20 1.080e-20 -19.928 -19.966 -0.039 (0) - H[14C]O2[18O]- 1.181e-20 1.080e-20 -19.928 -19.966 -0.039 (0) - H[14C]O[18O]O- 1.181e-20 1.080e-20 -19.928 -19.966 -0.039 (0) - Ca[14C]O3 6.851e-21 6.863e-21 -20.164 -20.164 0.001 (0) - [14C]O[18O] 5.121e-21 5.129e-21 -20.291 -20.290 0.001 (0) - [14C]O3-2 3.515e-21 2.462e-21 -20.454 -20.609 -0.155 (0) - CaH[14C]O[18O]O+ 2.494e-22 2.287e-22 -21.603 -21.641 -0.037 (0) - CaH[14C]O2[18O]+ 2.494e-22 2.287e-22 -21.603 -21.641 -0.037 (0) - CaH[14C][18O]O2+ 2.494e-22 2.287e-22 -21.603 -21.641 -0.037 (0) - Ca[14C]O2[18O] 4.101e-23 4.108e-23 -22.387 -22.386 0.001 (0) - H[14C][18O]2O- 2.356e-23 2.155e-23 -22.628 -22.666 -0.039 (0) - H[14C]O[18O]2- 2.356e-23 2.155e-23 -22.628 -22.666 -0.039 (0) - H[14C][18O]O[18O]- 2.356e-23 2.155e-23 -22.628 -22.666 -0.039 (0) - [14C]O2[18O]-2 2.104e-23 1.474e-23 -22.677 -22.832 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.420 -67.419 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.819 -69.818 0.001 (0) +[13C](-4) 1.288e-18 + [13C]H4 1.288e-18 1.290e-18 -17.890 -17.889 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.423e-31 + [14C]H4 1.423e-31 1.426e-31 -30.847 -30.846 0.001 (0) +[14C](4) 7.257e-18 + H[14C]O3- 5.862e-18 5.363e-18 -17.232 -17.271 -0.039 (0) + [14C]O2 1.220e-18 1.222e-18 -17.914 -17.913 0.001 (0) + CaH[14C]O3+ 1.238e-19 1.136e-19 -18.907 -18.945 -0.037 (0) + H[14C]O2[18O]- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) + H[14C]O[18O]O- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) + H[14C][18O]O2- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) + Ca[14C]O3 6.787e-21 6.798e-21 -20.168 -20.168 0.001 (0) + [14C]O[18O] 5.073e-21 5.081e-21 -20.295 -20.294 0.001 (0) + [14C]O3-2 3.481e-21 2.439e-21 -20.458 -20.613 -0.155 (0) + CaH[14C]O2[18O]+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0) + CaH[14C]O[18O]O+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0) + CaH[14C][18O]O2+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0) + Ca[14C]O2[18O] 4.062e-23 4.069e-23 -22.391 -22.391 0.001 (0) + H[14C]O[18O]2- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0) + H[14C][18O]2O- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0) + H[14C][18O]O[18O]- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0) + [14C]O2[18O]-2 2.084e-23 1.460e-23 -22.681 -22.836 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.658 -69.657 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.659 -72.658 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.819 -69.818 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.820 -72.819 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) -15.35 -18.21 -2.86 [13C]H4 + [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) -21.81 -23.31 -1.50 [14C][18O]2 - [14C]H4(g) -28.30 -31.16 -2.86 [14C]H4 + [14C]H4(g) -27.99 -30.85 -2.86 [14C]H4 [14C]O2(g) -16.44 -17.91 -1.47 [14C]O2 - [14C]O[18O](g) -18.82 -20.61 -1.79 [14C]O[18O] - [18O]2(g) -70.37 -72.66 -2.29 [18O]2 + [14C]O[18O](g) -18.83 -20.61 -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) -22.97 -14.81 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.12 -9.41 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.91 -6.71 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.80 -12.11 7.69 Ca[14C]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) -13.40 -16.26 -2.86 CH4 + CH4(g) -13.07 -15.93 -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) -9.41 -12.56 -3.15 H2 + 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) -64.37 -67.26 -2.89 O2 - O[18O](g) -67.07 -69.96 -2.89 O[18O] + O2(g) -64.53 -67.42 -2.89 O2 + O[18O](g) -67.23 -70.12 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23142,6 +23059,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 89. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -23185,38 +23108,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.79e-05 - Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 - Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.54e-11 - Ca[14C]O3(s) 5.72e-19 5.72e-19 1.14e-15 - Ca[14C]O2[18O](s) 3.52e-21 3.52e-21 7.04e-18 - Ca[14C]O[18O]2(s) 7.23e-24 7.23e-24 1.45e-20 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 5.67e-19 5.67e-19 1.13e-15 + Ca[14C]O2[18O](s) 3.49e-21 3.49e-21 6.98e-18 + Ca[14C]O[18O]2(s) 7.16e-24 7.16e-24 1.43e-20 + Ca[14C][18O]3(s) 4.90e-27 3.90e-27 9.80e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.985 permil - R(13C) 1.11816e-02 0.12457 permil - R(14C) 1.15582e-15 0.098293 pmc - R(18O) H2O(l) 1.99520e-03 -4.9866 permil + R(18O) 1.99520e-03 -4.9847 permil + R(13C) 1.11645e-02 -1.4087 permil + R(14C) 1.14486e-15 0.097362 pmc + R(18O) H2O(l) 1.99520e-03 -4.9862 permil R(18O) OH- 1.92123e-03 -41.874 permil - R(18O) H3O+ 2.04134e-03 18.021 permil - R(13C) CO2(aq) 1.11016e-02 -7.0329 permil - R(14C) CO2(aq) 1.13932e-15 0.09689 pmc + R(18O) H3O+ 2.04134e-03 18.022 permil + R(13C) CO2(aq) 1.10846e-02 -8.5552 permil + R(14C) CO2(aq) 1.12852e-15 0.095972 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil - R(18O) HCO3- 1.99520e-03 -4.9866 permil - R(13C) HCO3- 1.11982e-02 1.6058 permil - R(14C) HCO3- 1.15923e-15 0.098583 pmc - R(18O) CO3-2 1.99520e-03 -4.9866 permil - R(13C) CO3-2 1.11821e-02 0.1684 permil - R(14C) CO3-2 1.15590e-15 0.098301 pmc - R(13C) CH4(aq) 1.11016e-02 -7.0329 permil - R(14C) CH4(aq) 1.13932e-15 0.09689 pmc + R(18O) HCO3- 1.99520e-03 -4.9862 permil + R(13C) HCO3- 1.11810e-02 0.070221 permil + R(14C) HCO3- 1.14824e-15 0.097649 pmc + R(18O) CO3-2 1.99520e-03 -4.9862 permil + R(13C) CO3-2 1.11649e-02 -1.365 permil + R(14C) CO3-2 1.14495e-15 0.097369 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5552 permil + R(14C) CH4(aq) 1.12852e-15 0.095972 pmc R(18O) Calcite 2.05264e-03 23.66 permil - R(13C) Calcite 1.12203e-02 3.5896 permil - R(14C) Calcite 1.16383e-15 0.098974 pmc + R(13C) Calcite 1.12031e-02 2.051 permil + R(14C) Calcite 1.15280e-15 0.098036 pmc --------------------------------Isotope Alphas--------------------------------- @@ -23227,14 +23150,14 @@ Calcite 5.00e-04 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-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 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 -1.5152e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7502e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.0436e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.6431e-11 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 @@ -23245,156 +23168,156 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.530e-05 6.511e-05 - [14C] 6.750e-18 6.730e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 6.686e-18 6.666e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.306 Adjusted to redox equilibrium + pe = -2.337 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.425e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Iterations = 53 (154 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.661e-17 - CH4 8.661e-17 8.675e-17 -16.062 -16.062 0.001 (0) +C(-4) 1.517e-16 + CH4 1.517e-16 1.520e-16 -15.819 -15.818 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.106e-08 6.116e-08 -7.214 -7.214 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.126e-13 - H2 3.063e-13 3.068e-13 -12.514 -12.513 0.001 (0) +H(0) 7.047e-13 + H2 3.524e-13 3.530e-13 -12.453 -12.452 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.356 -67.355 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.755 -69.754 0.001 (0) -[13C](-4) 9.615e-19 - [13C]H4 9.615e-19 9.631e-19 -18.017 -18.016 0.001 (0) -[13C](4) 6.530e-05 - H[13C]O3- 5.267e-05 4.818e-05 -4.278 -4.317 -0.039 (0) - [13C]O2 1.105e-05 1.107e-05 -4.956 -4.956 0.001 (0) - CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) - H[13C][18O]O2- 1.051e-07 9.614e-08 -6.978 -7.017 -0.039 (0) - H[13C]O2[18O]- 1.051e-07 9.614e-08 -6.978 -7.017 -0.039 (0) - H[13C]O[18O]O- 1.051e-07 9.614e-08 -6.978 -7.017 -0.039 (0) - Ca[13C]O3 6.106e-08 6.116e-08 -7.214 -7.214 0.001 (0) - [13C]O[18O] 4.597e-08 4.604e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.132e-08 2.194e-08 -7.504 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.219e-09 2.036e-09 -8.654 -8.691 -0.037 (0) - CaH[13C][18O]O2+ 2.219e-09 2.036e-09 -8.654 -8.691 -0.037 (0) - CaH[13C]O2[18O]+ 2.219e-09 2.036e-09 -8.654 -8.691 -0.037 (0) - Ca[13C]O2[18O] 3.655e-10 3.661e-10 -9.437 -9.436 0.001 (0) - H[13C][18O]O[18O]- 2.097e-10 1.918e-10 -9.678 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.097e-10 1.918e-10 -9.678 -9.717 -0.039 (0) - H[13C][18O]2O- 2.097e-10 1.918e-10 -9.678 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.875e-10 1.313e-10 -9.727 -9.882 -0.155 (0) -[14C](-4) 9.867e-32 - [14C]H4 9.867e-32 9.883e-32 -31.006 -31.005 0.001 (0) -[14C](4) 6.750e-18 - H[14C]O3- 5.452e-18 4.988e-18 -17.263 -17.302 -0.039 (0) - [14C]O2 1.134e-18 1.136e-18 -17.945 -17.944 0.001 (0) - CaH[14C]O3+ 1.151e-19 1.056e-19 -18.939 -18.976 -0.037 (0) - H[14C][18O]O2- 1.088e-20 9.952e-21 -19.963 -20.002 -0.039 (0) - H[14C]O2[18O]- 1.088e-20 9.952e-21 -19.963 -20.002 -0.039 (0) - H[14C]O[18O]O- 1.088e-20 9.952e-21 -19.963 -20.002 -0.039 (0) - Ca[14C]O3 6.312e-21 6.322e-21 -20.200 -20.199 0.001 (0) - [14C]O[18O] 4.718e-21 4.725e-21 -20.326 -20.326 0.001 (0) - [14C]O3-2 3.238e-21 2.268e-21 -20.490 -20.644 -0.155 (0) - CaH[14C]O[18O]O+ 2.297e-22 2.107e-22 -21.639 -21.676 -0.037 (0) - CaH[14C]O2[18O]+ 2.297e-22 2.107e-22 -21.639 -21.676 -0.037 (0) - CaH[14C][18O]O2+ 2.297e-22 2.107e-22 -21.639 -21.676 -0.037 (0) - Ca[14C]O2[18O] 3.778e-23 3.784e-23 -22.423 -22.422 0.001 (0) - H[14C]O[18O]2- 2.170e-23 1.986e-23 -22.663 -22.702 -0.039 (0) - H[14C][18O]O[18O]- 2.170e-23 1.986e-23 -22.663 -22.702 -0.039 (0) - H[14C][18O]2O- 2.170e-23 1.986e-23 -22.663 -22.702 -0.039 (0) - [14C]O2[18O]-2 1.938e-23 1.358e-23 -22.713 -22.867 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.478 -67.477 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.877 -69.876 0.001 (0) +[13C](-4) 1.682e-18 + [13C]H4 1.682e-18 1.685e-18 -17.774 -17.773 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.712e-31 + [14C]H4 1.712e-31 1.715e-31 -30.766 -30.766 0.001 (0) +[14C](4) 6.686e-18 + H[14C]O3- 5.401e-18 4.941e-18 -17.268 -17.306 -0.039 (0) + [14C]O2 1.124e-18 1.126e-18 -17.949 -17.949 0.001 (0) + CaH[14C]O3+ 1.140e-19 1.046e-19 -18.943 -18.980 -0.037 (0) + H[14C]O2[18O]- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) + H[14C]O[18O]O- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) + H[14C][18O]O2- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) + Ca[14C]O3 6.252e-21 6.262e-21 -20.204 -20.203 0.001 (0) + [14C]O[18O] 4.673e-21 4.681e-21 -20.330 -20.330 0.001 (0) + [14C]O3-2 3.207e-21 2.247e-21 -20.494 -20.648 -0.155 (0) + CaH[14C]O2[18O]+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0) + CaH[14C]O[18O]O+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0) + CaH[14C][18O]O2+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0) + Ca[14C]O2[18O] 3.742e-23 3.748e-23 -22.427 -22.426 0.001 (0) + H[14C]O[18O]2- 2.150e-23 1.967e-23 -22.668 -22.706 -0.039 (0) + H[14C][18O]2O- 2.150e-23 1.967e-23 -22.668 -22.706 -0.039 (0) + H[14C][18O]O[18O]- 2.150e-23 1.967e-23 -22.668 -22.706 -0.039 (0) + [14C]O2[18O]-2 1.920e-23 1.345e-23 -22.717 -22.871 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.755 -69.754 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.756 -72.755 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.877 -69.876 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.878 -72.877 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) -15.16 -18.02 -2.86 [13C]H4 + [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) -21.84 -23.34 -1.50 [14C][18O]2 - [14C]H4(g) -28.15 -31.01 -2.86 [14C]H4 - [14C]O2(g) -16.48 -17.94 -1.47 [14C]O2 - [14C]O[18O](g) -18.86 -20.64 -1.79 [14C]O[18O] - [18O]2(g) -70.47 -72.76 -2.29 [18O]2 + [14C][18O]2(g) -21.85 -23.35 -1.50 [14C][18O]2 + [14C]H4(g) -27.91 -30.77 -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) -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) -23.00 -14.85 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.15 -9.45 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.94 -6.75 8.19 Ca[14C]O3 + 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) -13.20 -16.06 -2.86 CH4 + 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) -9.36 -12.51 -3.15 H2 + 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) -64.46 -67.36 -2.89 O2 - O[18O](g) -67.16 -70.06 -2.89 O[18O] + O2(g) -64.58 -67.48 -2.89 O2 + O[18O](g) -67.28 -70.18 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23418,6 +23341,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 90. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -23461,38 +23390,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.40e-08 3.40e-08 6.79e-05 - Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 - Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.54e-11 - Ca[14C]O3(s) 5.27e-19 5.27e-19 1.05e-15 - Ca[14C]O2[18O](s) 3.24e-21 3.24e-21 6.49e-18 - Ca[14C]O[18O]2(s) 6.66e-24 6.66e-24 1.33e-20 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 5.22e-19 5.22e-19 1.04e-15 + Ca[14C]O2[18O](s) 3.21e-21 3.21e-21 6.43e-18 + Ca[14C]O[18O]2(s) 6.60e-24 6.60e-24 1.32e-20 + Ca[14C][18O]3(s) 4.51e-27 3.51e-27 9.03e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9849 permil - R(13C) 1.11803e-02 0.0058073 permil - R(14C) 1.06477e-15 0.09055 pmc - R(18O) H2O(l) 1.99520e-03 -4.9864 permil - R(18O) OH- 1.92123e-03 -41.874 permil + R(18O) 1.99520e-03 -4.9846 permil + R(13C) 1.11645e-02 -1.4071 permil + R(14C) 1.05468e-15 0.089692 pmc + R(18O) H2O(l) 1.99520e-03 -4.9861 permil + R(18O) OH- 1.92124e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(13C) CO2(aq) 1.11003e-02 -7.1508 permil - R(14C) CO2(aq) 1.04957e-15 0.089258 pmc + R(13C) CO2(aq) 1.10846e-02 -8.5536 permil + R(14C) CO2(aq) 1.03963e-15 0.088412 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil - R(18O) HCO3- 1.99520e-03 -4.9864 permil - R(13C) HCO3- 1.11968e-02 1.4869 permil - R(14C) HCO3- 1.06791e-15 0.090818 pmc - R(18O) CO3-2 1.99520e-03 -4.9864 permil - R(13C) CO3-2 1.11808e-02 0.049634 permil - R(14C) CO3-2 1.06485e-15 0.090557 pmc - R(13C) CH4(aq) 1.11003e-02 -7.1508 permil - R(14C) CH4(aq) 1.04957e-15 0.089258 pmc + R(18O) HCO3- 1.99520e-03 -4.9861 permil + R(13C) HCO3- 1.11810e-02 0.071858 permil + R(14C) HCO3- 1.05779e-15 0.089957 pmc + R(18O) CO3-2 1.99520e-03 -4.9861 permil + R(13C) CO3-2 1.11650e-02 -1.3633 permil + R(14C) CO3-2 1.05476e-15 0.089699 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5536 permil + R(14C) CH4(aq) 1.03963e-15 0.088412 pmc R(18O) Calcite 2.05264e-03 23.66 permil - R(13C) Calcite 1.12190e-02 3.4705 permil - R(14C) Calcite 1.07215e-15 0.091178 pmc + R(13C) Calcite 1.12031e-02 2.0527 permil + R(14C) Calcite 1.06199e-15 0.090314 pmc --------------------------------Isotope Alphas--------------------------------- @@ -23503,14 +23432,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 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 -1.8223e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.692e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 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 @@ -23521,36 +23450,36 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.529e-05 6.510e-05 - [14C] 6.218e-18 6.200e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 6.159e-18 6.141e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.317 Adjusted to redox equilibrium + pe = -2.315 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.452e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.424e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 + Iterations = 122 (223 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.061e-16 - CH4 1.061e-16 1.063e-16 -15.974 -15.973 0.001 (0) +C(-4) 1.020e-16 + CH4 1.020e-16 1.022e-16 -15.991 -15.991 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -23565,91 +23494,91 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.105e-08 6.115e-08 -7.214 -7.214 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.445e-13 - H2 3.223e-13 3.228e-13 -12.492 -12.491 0.001 (0) +H(0) 6.381e-13 + H2 3.191e-13 3.196e-13 -12.496 -12.495 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.400 -67.400 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.799 -69.799 0.001 (0) -[13C](-4) 1.178e-18 - [13C]H4 1.178e-18 1.180e-18 -17.929 -17.928 0.001 (0) -[13C](4) 6.529e-05 - H[13C]O3- 5.266e-05 4.818e-05 -4.278 -4.317 -0.039 (0) - [13C]O2 1.105e-05 1.107e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) - H[13C]O2[18O]- 1.051e-07 9.613e-08 -6.979 -7.017 -0.039 (0) - H[13C]O[18O]O- 1.051e-07 9.613e-08 -6.979 -7.017 -0.039 (0) - H[13C][18O]O2- 1.051e-07 9.613e-08 -6.979 -7.017 -0.039 (0) - Ca[13C]O3 6.105e-08 6.115e-08 -7.214 -7.214 0.001 (0) - [13C]O[18O] 4.596e-08 4.604e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.132e-08 2.194e-08 -7.504 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.219e-09 2.035e-09 -8.654 -8.691 -0.037 (0) - CaH[13C]O2[18O]+ 2.219e-09 2.035e-09 -8.654 -8.691 -0.037 (0) - CaH[13C]O[18O]O+ 2.219e-09 2.035e-09 -8.654 -8.691 -0.037 (0) - Ca[13C]O2[18O] 3.654e-10 3.660e-10 -9.437 -9.436 0.001 (0) - H[13C][18O]O[18O]- 2.096e-10 1.918e-10 -9.679 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.096e-10 1.918e-10 -9.679 -9.717 -0.039 (0) - H[13C][18O]2O- 2.096e-10 1.918e-10 -9.679 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.875e-10 1.313e-10 -9.727 -9.882 -0.155 (0) -[14C](-4) 1.114e-31 - [14C]H4 1.114e-31 1.116e-31 -30.953 -30.952 0.001 (0) -[14C](4) 6.218e-18 - H[14C]O3- 5.023e-18 4.595e-18 -17.299 -17.338 -0.039 (0) - [14C]O2 1.045e-18 1.047e-18 -17.981 -17.980 0.001 (0) - CaH[14C]O3+ 1.061e-19 9.730e-20 -18.974 -19.012 -0.037 (0) - H[14C][18O]O2- 1.002e-20 9.168e-21 -19.999 -20.038 -0.039 (0) - H[14C]O2[18O]- 1.002e-20 9.168e-21 -19.999 -20.038 -0.039 (0) - H[14C]O[18O]O- 1.002e-20 9.168e-21 -19.999 -20.038 -0.039 (0) - Ca[14C]O3 5.814e-21 5.824e-21 -20.235 -20.235 0.001 (0) - [14C]O[18O] 4.346e-21 4.353e-21 -20.362 -20.361 0.001 (0) - [14C]O3-2 2.983e-21 2.090e-21 -20.525 -20.680 -0.155 (0) - CaH[14C]O[18O]O+ 2.116e-22 1.941e-22 -21.674 -21.712 -0.037 (0) - CaH[14C]O2[18O]+ 2.116e-22 1.941e-22 -21.674 -21.712 -0.037 (0) - CaH[14C][18O]O2+ 2.116e-22 1.941e-22 -21.674 -21.712 -0.037 (0) - Ca[14C]O2[18O] 3.480e-23 3.486e-23 -22.458 -22.458 0.001 (0) - H[14C][18O]O[18O]- 1.999e-23 1.829e-23 -22.699 -22.738 -0.039 (0) - H[14C][18O]2O- 1.999e-23 1.829e-23 -22.699 -22.738 -0.039 (0) - H[14C]O[18O]2- 1.999e-23 1.829e-23 -22.699 -22.738 -0.039 (0) - [14C]O2[18O]-2 1.785e-23 1.251e-23 -22.748 -22.903 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.392 -67.391 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.791 -69.790 0.001 (0) +[13C](-4) 1.131e-18 + [13C]H4 1.131e-18 1.132e-18 -17.947 -17.946 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.060e-31 + [14C]H4 1.060e-31 1.062e-31 -30.975 -30.974 0.001 (0) +[14C](4) 6.159e-18 + H[14C]O3- 4.975e-18 4.552e-18 -17.303 -17.342 -0.039 (0) + [14C]O2 1.035e-18 1.037e-18 -17.985 -17.984 0.001 (0) + CaH[14C]O3+ 1.051e-19 9.638e-20 -18.979 -19.016 -0.037 (0) + H[14C]O2[18O]- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) + H[14C]O[18O]O- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) + H[14C][18O]O2- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) + Ca[14C]O3 5.759e-21 5.769e-21 -20.240 -20.239 0.001 (0) + [14C]O[18O] 4.305e-21 4.312e-21 -20.366 -20.365 0.001 (0) + [14C]O3-2 2.955e-21 2.070e-21 -20.530 -20.684 -0.155 (0) + CaH[14C]O2[18O]+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0) + CaH[14C]O[18O]O+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0) + CaH[14C][18O]O2+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0) + Ca[14C]O2[18O] 3.447e-23 3.453e-23 -22.463 -22.462 0.001 (0) + H[14C]O[18O]2- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0) + H[14C][18O]2O- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0) + H[14C][18O]O[18O]- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0) + [14C]O2[18O]-2 1.768e-23 1.239e-23 -22.752 -22.907 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.799 -69.799 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.800 -72.800 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.791 -69.790 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.792 -72.791 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) -15.07 -17.93 -2.86 [13C]H4 + [13C]H4(g) -15.09 -17.95 -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) -21.88 -23.38 -1.50 [14C][18O]2 - [14C]H4(g) -28.09 -30.95 -2.86 [14C]H4 - [14C]O2(g) -16.51 -17.98 -1.47 [14C]O2 - [14C]O[18O](g) -18.89 -20.68 -1.79 [14C]O[18O] - [18O]2(g) -70.51 -72.80 -2.29 [18O]2 + [14C]H4(g) -28.11 -30.97 -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) -70.50 -72.79 -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] @@ -23663,14 +23592,14 @@ O(0) 0.000e+00 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) -13.11 -15.97 -2.86 CH4 + CH4(g) -13.13 -15.99 -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) -9.34 -12.49 -3.15 H2 + 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) -64.51 -67.40 -2.89 O2 - O[18O](g) -67.21 -70.10 -2.89 O[18O] + O2(g) -64.50 -67.39 -2.89 O2 + O[18O](g) -67.20 -70.09 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23737,38 +23666,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.79e-05 - Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 - Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.54e-11 - Ca[14C]O3(s) 4.86e-19 4.86e-19 9.71e-16 - Ca[14C]O2[18O](s) 1.01e-27 1.01e-29 2.02e-24 - Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 4.81e-19 4.81e-19 9.62e-16 + Ca[14C]O2[18O](s) 2.96e-21 2.96e-21 5.92e-18 + Ca[14C]O[18O]2(s) 6.08e-24 6.08e-24 1.22e-20 + Ca[14C][18O]3(s) 4.16e-27 3.16e-27 8.32e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9848 permil - R(13C) 1.11790e-02 -0.10363 permil - R(14C) 9.81367e-16 0.083458 pmc - R(18O) H2O(l) 1.99520e-03 -4.9863 permil - R(18O) OH- 1.92123e-03 -41.874 permil + R(18O) 1.99521e-03 -4.9844 permil + R(13C) 1.11645e-02 -1.4056 permil + R(14C) 9.71599e-16 0.082627 pmc + R(18O) H2O(l) 1.99520e-03 -4.986 permil + R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(13C) CO2(aq) 1.10990e-02 -7.2595 permil - R(14C) CO2(aq) 9.67360e-16 0.082266 pmc + R(13C) CO2(aq) 1.10846e-02 -8.5521 permil + R(14C) CO2(aq) 9.57732e-16 0.081448 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil - R(18O) HCO3- 1.99520e-03 -4.9863 permil - R(13C) HCO3- 1.11956e-02 1.3773 permil - R(14C) HCO3- 9.84265e-16 0.083704 pmc - R(18O) CO3-2 1.99520e-03 -4.9863 permil - R(13C) CO3-2 1.11795e-02 -0.059806 permil - R(14C) CO3-2 9.81442e-16 0.083464 pmc - R(13C) CH4(aq) 1.10990e-02 -7.2595 permil - R(14C) CH4(aq) 9.67360e-16 0.082266 pmc - R(18O) Calcite 2.05264e-03 23.66 permil - R(13C) Calcite 1.12178e-02 3.3606 permil - R(14C) Calcite 9.82108e-16 0.083521 pmc + R(18O) HCO3- 1.99520e-03 -4.986 permil + R(13C) HCO3- 1.11810e-02 0.073366 permil + R(14C) HCO3- 9.74469e-16 0.082871 pmc + R(18O) CO3-2 1.99520e-03 -4.986 permil + R(13C) CO3-2 1.11650e-02 -1.3618 permil + R(14C) CO3-2 9.71674e-16 0.082633 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5521 permil + R(14C) CH4(aq) 9.57732e-16 0.081448 pmc + R(18O) Calcite 2.05264e-03 23.661 permil + R(13C) Calcite 1.12032e-02 2.0542 permil + R(14C) Calcite 9.78333e-16 0.0832 pmc --------------------------------Isotope Alphas--------------------------------- @@ -23779,17 +23708,17 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 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 -1.6402e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5146e-09 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 -8.3267e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.4433e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.2157e-12 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) 1.0152 15.13 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ @@ -23797,156 +23726,156 @@ Alpha 14C Calcite/CO2(aq) 1.0152 15.13 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.528e-05 6.509e-05 - [14C] 5.731e-18 5.714e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 5.674e-18 5.657e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.289 Adjusted to redox equilibrium + pe = -2.333 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.458e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.424e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 55 + Iterations = 92 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.295e-17 - CH4 6.295e-17 6.306e-17 -16.201 -16.200 0.001 (0) +C(-4) 1.424e-16 + CH4 1.424e-16 1.426e-16 -15.847 -15.846 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.104e-08 6.114e-08 -7.214 -7.214 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.656e-13 - H2 2.828e-13 2.833e-13 -12.549 -12.548 0.001 (0) +H(0) 6.936e-13 + H2 3.468e-13 3.474e-13 -12.460 -12.459 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.287 -67.286 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.686 -69.685 0.001 (0) -[13C](-4) 6.987e-19 - [13C]H4 6.987e-19 6.999e-19 -18.156 -18.155 0.001 (0) -[13C](4) 6.528e-05 - H[13C]O3- 5.266e-05 4.817e-05 -4.279 -4.317 -0.039 (0) - [13C]O2 1.105e-05 1.107e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) - H[13C]O[18O]O- 1.051e-07 9.612e-08 -6.979 -7.017 -0.039 (0) - H[13C][18O]O2- 1.051e-07 9.612e-08 -6.979 -7.017 -0.039 (0) - H[13C]O2[18O]- 1.051e-07 9.612e-08 -6.979 -7.017 -0.039 (0) - Ca[13C]O3 6.104e-08 6.114e-08 -7.214 -7.214 0.001 (0) - [13C]O[18O] 4.596e-08 4.603e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.131e-08 2.194e-08 -7.504 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.219e-09 2.035e-09 -8.654 -8.691 -0.037 (0) - CaH[13C]O[18O]O+ 2.219e-09 2.035e-09 -8.654 -8.691 -0.037 (0) - CaH[13C][18O]O2+ 2.219e-09 2.035e-09 -8.654 -8.691 -0.037 (0) - Ca[13C]O2[18O] 3.654e-10 3.660e-10 -9.437 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.096e-10 1.918e-10 -9.679 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.096e-10 1.918e-10 -9.679 -9.717 -0.039 (0) - H[13C][18O]2O- 2.096e-10 1.918e-10 -9.679 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.874e-10 1.313e-10 -9.727 -9.882 -0.155 (0) -[14C](-4) 6.090e-32 - [14C]H4 6.090e-32 6.100e-32 -31.215 -31.215 0.001 (0) -[14C](4) 5.731e-18 - H[14C]O3- 4.629e-18 4.235e-18 -17.334 -17.373 -0.039 (0) - [14C]O2 9.633e-19 9.649e-19 -18.016 -18.016 0.001 (0) - CaH[14C]O3+ 9.776e-20 8.968e-20 -19.010 -19.047 -0.037 (0) - H[14C][18O]O2- 9.236e-21 8.450e-21 -20.034 -20.073 -0.039 (0) - H[14C]O2[18O]- 9.236e-21 8.450e-21 -20.034 -20.073 -0.039 (0) - H[14C]O[18O]O- 9.236e-21 8.450e-21 -20.034 -20.073 -0.039 (0) - Ca[14C]O3 5.359e-21 5.368e-21 -20.271 -20.270 0.001 (0) - [14C]O[18O] 4.006e-21 4.012e-21 -20.397 -20.397 0.001 (0) - [14C]O3-2 2.749e-21 1.926e-21 -20.561 -20.715 -0.155 (0) - CaH[14C]O[18O]O+ 1.950e-22 1.789e-22 -21.710 -21.747 -0.037 (0) - CaH[14C]O2[18O]+ 1.950e-22 1.789e-22 -21.710 -21.747 -0.037 (0) - CaH[14C][18O]O2+ 1.950e-22 1.789e-22 -21.710 -21.747 -0.037 (0) - Ca[14C]O2[18O] 3.208e-23 3.213e-23 -22.494 -22.493 0.001 (0) - H[14C][18O]2O- 1.843e-23 1.686e-23 -22.735 -22.773 -0.039 (0) - H[14C]O[18O]2- 1.843e-23 1.686e-23 -22.735 -22.773 -0.039 (0) - H[14C][18O]O[18O]- 1.843e-23 1.686e-23 -22.735 -22.773 -0.039 (0) - [14C]O2[18O]-2 1.646e-23 1.153e-23 -22.784 -22.938 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.464 -67.463 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.863 -69.862 0.001 (0) +[13C](-4) 1.578e-18 + [13C]H4 1.578e-18 1.581e-18 -17.802 -17.801 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.363e-31 + [14C]H4 1.363e-31 1.366e-31 -30.865 -30.865 0.001 (0) +[14C](4) 5.674e-18 + H[14C]O3- 4.583e-18 4.193e-18 -17.339 -17.377 -0.039 (0) + [14C]O2 9.537e-19 9.553e-19 -18.021 -18.020 0.001 (0) + CaH[14C]O3+ 9.679e-20 8.878e-20 -19.014 -19.052 -0.037 (0) + H[14C]O2[18O]- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) + H[14C]O[18O]O- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) + H[14C][18O]O2- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) + Ca[14C]O3 5.306e-21 5.315e-21 -20.275 -20.275 0.001 (0) + [14C]O[18O] 3.966e-21 3.972e-21 -20.402 -20.401 0.001 (0) + [14C]O3-2 2.722e-21 1.907e-21 -20.565 -20.720 -0.155 (0) + CaH[14C]O2[18O]+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0) + CaH[14C]O[18O]O+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0) + CaH[14C][18O]O2+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0) + Ca[14C]O2[18O] 3.176e-23 3.181e-23 -22.498 -22.497 0.001 (0) + H[14C]O[18O]2- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0) + H[14C][18O]2O- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0) + H[14C][18O]O[18O]- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0) + [14C]O2[18O]-2 1.629e-23 1.141e-23 -22.788 -22.943 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.686 -69.685 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.687 -72.686 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.863 -69.862 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.864 -72.863 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) -15.29 -18.15 -2.86 [13C]H4 + [13C]H4(g) -14.94 -17.80 -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) -21.91 -23.42 -1.50 [14C][18O]2 - [14C]H4(g) -28.35 -31.21 -2.86 [14C]H4 + [14C][18O]2(g) -21.92 -23.42 -1.50 [14C][18O]2 + [14C]H4(g) -28.00 -30.86 -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) -70.40 -72.69 -2.29 [18O]2 + [18O]2(g) -70.57 -72.86 -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 -14.92 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.22 -9.52 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.01 -6.82 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.91 -12.22 7.69 Ca[14C]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) -13.34 -16.20 -2.86 CH4 + CH4(g) -12.99 -15.85 -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) -9.40 -12.55 -3.15 H2 + H2(g) -9.31 -12.46 -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) -64.39 -67.29 -2.89 O2 - O[18O](g) -67.09 -69.99 -2.89 O[18O] + O2(g) -64.57 -67.46 -2.89 O2 + O[18O](g) -67.27 -70.16 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23970,6 +23899,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 92. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -24013,38 +23948,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.79e-05 - Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 - Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.53e-11 - Ca[14C]O3(s) 4.47e-19 4.47e-19 8.95e-16 - Ca[14C]O2[18O](s) 2.75e-21 2.75e-21 5.51e-18 - Ca[14C]O[18O]2(s) 5.65e-24 5.65e-24 1.13e-20 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 4.43e-19 4.43e-19 8.86e-16 + Ca[14C]O2[18O](s) 2.73e-21 2.73e-21 5.45e-18 + Ca[14C]O[18O]2(s) 5.60e-24 5.60e-24 1.12e-20 + Ca[14C][18O]3(s) 3.83e-27 2.83e-27 7.66e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99520e-03 -4.9846 permil - R(13C) 1.11779e-02 -0.20447 permil - R(14C) 9.04061e-16 0.076883 pmc - R(18O) H2O(l) 1.99520e-03 -4.9861 permil - R(18O) OH- 1.92123e-03 -41.874 permil + R(18O) 1.99521e-03 -4.9843 permil + R(13C) 1.11645e-02 -1.4042 permil + R(14C) 8.95064e-16 0.076118 pmc + R(18O) H2O(l) 1.99520e-03 -4.9858 permil + R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(13C) CO2(aq) 1.10979e-02 -7.3596 permil - R(14C) CO2(aq) 8.91158e-16 0.075786 pmc + R(13C) CO2(aq) 1.10846e-02 -8.5507 permil + R(14C) CO2(aq) 8.82289e-16 0.075032 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil - R(18O) HCO3- 1.99520e-03 -4.9861 permil - R(13C) HCO3- 1.11945e-02 1.2763 permil - R(14C) HCO3- 9.06731e-16 0.07711 pmc - R(18O) CO3-2 1.99520e-03 -4.9861 permil - R(13C) CO3-2 1.11784e-02 -0.16065 permil - R(14C) CO3-2 9.04131e-16 0.076889 pmc - R(13C) CH4(aq) 1.10979e-02 -7.3596 permil - R(14C) CH4(aq) 8.91158e-16 0.075786 pmc - R(18O) Calcite 2.05264e-03 23.66 permil - R(13C) Calcite 1.12166e-02 3.2594 permil - R(14C) Calcite 9.10327e-16 0.077416 pmc + R(18O) HCO3- 1.99520e-03 -4.9858 permil + R(13C) HCO3- 1.11810e-02 0.074756 permil + R(14C) HCO3- 8.97708e-16 0.076343 pmc + R(18O) CO3-2 1.99520e-03 -4.9858 permil + R(13C) CO3-2 1.11650e-02 -1.3604 permil + R(14C) CO3-2 8.95133e-16 0.076124 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5507 permil + R(14C) CH4(aq) 8.82289e-16 0.075032 pmc + R(18O) Calcite 2.05264e-03 23.661 permil + R(13C) Calcite 1.12032e-02 2.0556 permil + R(14C) Calcite 9.01268e-16 0.076646 pmc --------------------------------Isotope Alphas--------------------------------- @@ -24055,14 +23990,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 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 -1.5967e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6337e-09 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 -1.0325e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.9984e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.3323e-11 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 @@ -24073,43 +24008,43 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.528e-05 6.509e-05 - [14C] 5.279e-18 5.264e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 5.227e-18 5.212e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.276 Adjusted to redox equilibrium + pe = -2.343 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.457e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.424e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Iterations = 109 (210 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.926e-17 - CH4 4.926e-17 4.934e-17 -16.308 -16.307 0.001 (0) +C(-4) 1.712e-16 + CH4 1.712e-16 1.715e-16 -15.767 -15.766 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -24117,97 +24052,97 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.104e-08 6.114e-08 -7.214 -7.214 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.320e-13 - H2 2.660e-13 2.664e-13 -12.575 -12.574 0.001 (0) +H(0) 7.263e-13 + H2 3.632e-13 3.638e-13 -12.440 -12.439 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.234 -67.233 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.633 -69.632 0.001 (0) -[13C](-4) 5.466e-19 - [13C]H4 5.466e-19 5.475e-19 -18.262 -18.262 0.001 (0) -[13C](4) 6.528e-05 - H[13C]O3- 5.265e-05 4.817e-05 -4.279 -4.317 -0.039 (0) - [13C]O2 1.105e-05 1.107e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) - H[13C][18O]O2- 1.051e-07 9.611e-08 -6.979 -7.017 -0.039 (0) - H[13C]O2[18O]- 1.051e-07 9.611e-08 -6.979 -7.017 -0.039 (0) - H[13C]O[18O]O- 1.051e-07 9.611e-08 -6.979 -7.017 -0.039 (0) - Ca[13C]O3 6.104e-08 6.114e-08 -7.214 -7.214 0.001 (0) - [13C]O[18O] 4.595e-08 4.603e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.131e-08 2.194e-08 -7.504 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.218e-09 2.035e-09 -8.654 -8.691 -0.037 (0) - CaH[13C][18O]O2+ 2.218e-09 2.035e-09 -8.654 -8.691 -0.037 (0) - CaH[13C]O2[18O]+ 2.218e-09 2.035e-09 -8.654 -8.691 -0.037 (0) - Ca[13C]O2[18O] 3.654e-10 3.660e-10 -9.437 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.096e-10 1.918e-10 -9.679 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.096e-10 1.918e-10 -9.679 -9.717 -0.039 (0) - H[13C][18O]2O- 2.096e-10 1.918e-10 -9.679 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.874e-10 1.313e-10 -9.727 -9.882 -0.155 (0) -[14C](-4) 4.389e-32 - [14C]H4 4.389e-32 4.397e-32 -31.358 -31.357 0.001 (0) -[14C](4) 5.279e-18 - H[14C]O3- 4.265e-18 3.902e-18 -17.370 -17.409 -0.039 (0) - [14C]O2 8.874e-19 8.888e-19 -18.052 -18.051 0.001 (0) - CaH[14C]O3+ 9.006e-20 8.261e-20 -19.045 -19.083 -0.037 (0) - H[14C][18O]O2- 8.509e-21 7.785e-21 -20.070 -20.109 -0.039 (0) - H[14C]O2[18O]- 8.509e-21 7.785e-21 -20.070 -20.109 -0.039 (0) - H[14C]O[18O]O- 8.509e-21 7.785e-21 -20.070 -20.109 -0.039 (0) - Ca[14C]O3 4.937e-21 4.945e-21 -20.307 -20.306 0.001 (0) - [14C]O[18O] 3.690e-21 3.696e-21 -20.433 -20.432 0.001 (0) - [14C]O3-2 2.533e-21 1.774e-21 -20.596 -20.751 -0.155 (0) - CaH[14C]O[18O]O+ 1.797e-22 1.648e-22 -21.746 -21.783 -0.037 (0) - CaH[14C]O2[18O]+ 1.797e-22 1.648e-22 -21.746 -21.783 -0.037 (0) - CaH[14C][18O]O2+ 1.797e-22 1.648e-22 -21.746 -21.783 -0.037 (0) - Ca[14C]O2[18O] 2.955e-23 2.960e-23 -22.529 -22.529 0.001 (0) - H[14C]O[18O]2- 1.698e-23 1.553e-23 -22.770 -22.809 -0.039 (0) - H[14C][18O]O[18O]- 1.698e-23 1.553e-23 -22.770 -22.809 -0.039 (0) - H[14C][18O]2O- 1.698e-23 1.553e-23 -22.770 -22.809 -0.039 (0) - [14C]O2[18O]-2 1.516e-23 1.062e-23 -22.819 -22.974 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.504 -67.503 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.903 -69.902 0.001 (0) +[13C](-4) 1.898e-18 + [13C]H4 1.898e-18 1.901e-18 -17.722 -17.721 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.510e-31 + [14C]H4 1.510e-31 1.513e-31 -30.821 -30.820 0.001 (0) +[14C](4) 5.227e-18 + H[14C]O3- 4.222e-18 3.863e-18 -17.374 -17.413 -0.039 (0) + [14C]O2 8.786e-19 8.800e-19 -18.056 -18.056 0.001 (0) + CaH[14C]O3+ 8.916e-20 8.179e-20 -19.050 -19.087 -0.037 (0) + H[14C]O2[18O]- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) + H[14C]O[18O]O- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) + H[14C][18O]O2- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) + Ca[14C]O3 4.888e-21 4.896e-21 -20.311 -20.310 0.001 (0) + [14C]O[18O] 3.653e-21 3.659e-21 -20.437 -20.437 0.001 (0) + [14C]O3-2 2.507e-21 1.757e-21 -20.601 -20.755 -0.155 (0) + CaH[14C]O2[18O]+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0) + CaH[14C]O[18O]O+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0) + CaH[14C][18O]O2+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0) + Ca[14C]O2[18O] 2.926e-23 2.930e-23 -22.534 -22.533 0.001 (0) + H[14C]O[18O]2- 1.681e-23 1.538e-23 -22.774 -22.813 -0.039 (0) + H[14C][18O]2O- 1.681e-23 1.538e-23 -22.774 -22.813 -0.039 (0) + H[14C][18O]O[18O]- 1.681e-23 1.538e-23 -22.774 -22.813 -0.039 (0) + [14C]O2[18O]-2 1.501e-23 1.051e-23 -22.824 -22.978 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.633 -69.632 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.634 -72.633 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.903 -69.902 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.904 -72.903 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) -15.40 -18.26 -2.86 [13C]H4 + [13C]H4(g) -14.86 -17.72 -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 -23.45 -1.50 [14C][18O]2 - [14C]H4(g) -28.50 -31.36 -2.86 [14C]H4 - [14C]O2(g) -16.58 -18.05 -1.47 [14C]O2 - [14C]O[18O](g) -18.96 -20.75 -1.79 [14C]O[18O] - [18O]2(g) -70.34 -72.63 -2.29 [18O]2 + [14C][18O]2(g) -21.95 -23.46 -1.50 [14C][18O]2 + [14C]H4(g) -27.96 -30.82 -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) -70.61 -72.90 -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) -23.11 -14.96 8.15 Ca[14C][18O]3 + 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 @@ -24215,14 +24150,14 @@ O(0) 0.000e+00 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) -13.45 -16.31 -2.86 CH4 + CH4(g) -12.91 -15.77 -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(g) -9.29 -12.44 -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) -64.34 -67.23 -2.89 O2 - O[18O](g) -67.04 -69.93 -2.89 O[18O] + O2(g) -64.61 -67.50 -2.89 O2 + O[18O](g) -67.31 -70.20 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -24295,38 +24230,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.79e-05 - Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 - Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.53e-11 - Ca[14C]O3(s) 4.12e-19 4.12e-19 8.24e-16 - Ca[14C]O2[18O](s) 2.54e-21 2.54e-21 5.08e-18 - Ca[14C]O[18O]2(s) 5.21e-24 5.21e-24 1.04e-20 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 4.08e-19 4.08e-19 8.16e-16 + Ca[14C]O2[18O](s) 2.51e-21 2.51e-21 5.03e-18 + Ca[14C]O[18O]2(s) 5.16e-24 5.16e-24 1.03e-20 + Ca[14C][18O]3(s) 3.53e-27 2.53e-27 7.06e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9845 permil - R(13C) 1.11769e-02 -0.2974 permil - R(14C) 8.32845e-16 0.070827 pmc - R(18O) H2O(l) 1.99520e-03 -4.986 permil - R(18O) OH- 1.92124e-03 -41.874 permil + R(18O) 1.99521e-03 -4.9842 permil + R(13C) 1.11645e-02 -1.4029 permil + R(14C) 8.24558e-16 0.070122 pmc + R(18O) H2O(l) 1.99520e-03 -4.9857 permil + R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(13C) CO2(aq) 1.10969e-02 -7.4518 permil - R(14C) CO2(aq) 8.20959e-16 0.069816 pmc - R(18O) CO2(aq) 2.07917e-03 36.888 permil - R(18O) HCO3- 1.99520e-03 -4.986 permil - R(13C) HCO3- 1.11934e-02 1.1832 permil - R(14C) HCO3- 8.35305e-16 0.071036 pmc - R(18O) CO3-2 1.99520e-03 -4.986 permil - R(13C) CO3-2 1.11774e-02 -0.25358 permil - R(14C) CO3-2 8.32909e-16 0.070832 pmc - R(13C) CH4(aq) 1.10969e-02 -7.4518 permil - R(14C) CH4(aq) 8.20959e-16 0.069816 pmc - R(18O) Calcite 2.05264e-03 23.66 permil - R(13C) Calcite 1.12156e-02 3.1662 permil - R(14C) Calcite 8.38617e-16 0.071318 pmc + R(13C) CO2(aq) 1.10846e-02 -8.5495 permil + R(14C) CO2(aq) 8.12790e-16 0.069121 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.9857 permil + R(13C) HCO3- 1.11811e-02 0.076037 permil + R(14C) HCO3- 8.26993e-16 0.070329 pmc + R(18O) CO3-2 1.99520e-03 -4.9857 permil + R(13C) CO3-2 1.11650e-02 -1.3592 permil + R(14C) CO3-2 8.24621e-16 0.070128 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5495 permil + R(14C) CH4(aq) 8.12790e-16 0.069121 pmc + R(18O) Calcite 2.05264e-03 23.661 permil + R(13C) Calcite 1.12032e-02 2.0568 permil + R(14C) Calcite 8.30273e-16 0.070608 pmc --------------------------------Isotope Alphas--------------------------------- @@ -24337,14 +24272,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 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 -1.758e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6092e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1324e-11 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 @@ -24355,36 +24290,36 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.527e-05 6.508e-05 - [14C] 4.864e-18 4.849e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 4.815e-18 4.801e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.264 Adjusted to redox equilibrium + pe = -2.346 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.457e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.424e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 (127 overall) + Iterations = 80 (181 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.971e-17 - CH4 3.971e-17 3.978e-17 -16.401 -16.400 0.001 (0) +C(-4) 1.806e-16 + CH4 1.806e-16 1.809e-16 -15.743 -15.743 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -24396,115 +24331,115 @@ C(4) 5.840e-03 CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.103e-08 6.113e-08 -7.214 -7.214 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.041e-13 - H2 2.520e-13 2.525e-13 -12.599 -12.598 0.001 (0) +H(0) 7.361e-13 + H2 3.681e-13 3.687e-13 -12.434 -12.433 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.187 -67.186 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.586 -69.585 0.001 (0) -[13C](-4) 4.407e-19 - [13C]H4 4.407e-19 4.414e-19 -18.356 -18.355 0.001 (0) -[13C](4) 6.527e-05 - H[13C]O3- 5.265e-05 4.816e-05 -4.279 -4.317 -0.039 (0) - [13C]O2 1.105e-05 1.107e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.991 -0.037 (0) - H[13C]O2[18O]- 1.050e-07 9.610e-08 -6.979 -7.017 -0.039 (0) - H[13C]O[18O]O- 1.050e-07 9.610e-08 -6.979 -7.017 -0.039 (0) - H[13C][18O]O2- 1.050e-07 9.610e-08 -6.979 -7.017 -0.039 (0) - Ca[13C]O3 6.103e-08 6.113e-08 -7.214 -7.214 0.001 (0) - [13C]O[18O] 4.595e-08 4.603e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.131e-08 2.193e-08 -7.504 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.218e-09 2.035e-09 -8.654 -8.691 -0.037 (0) - CaH[13C]O2[18O]+ 2.218e-09 2.035e-09 -8.654 -8.691 -0.037 (0) - CaH[13C]O[18O]O+ 2.218e-09 2.035e-09 -8.654 -8.691 -0.037 (0) - Ca[13C]O2[18O] 3.653e-10 3.659e-10 -9.437 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.096e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.096e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - H[13C][18O]2O- 2.096e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.874e-10 1.313e-10 -9.727 -9.882 -0.155 (0) -[14C](-4) 3.260e-32 - [14C]H4 3.260e-32 3.266e-32 -31.487 -31.486 0.001 (0) -[14C](4) 4.864e-18 - H[14C]O3- 3.929e-18 3.594e-18 -17.406 -17.444 -0.039 (0) - [14C]O2 8.175e-19 8.188e-19 -18.088 -18.087 0.001 (0) - CaH[14C]O3+ 8.296e-20 7.610e-20 -19.081 -19.119 -0.037 (0) - H[14C][18O]O2- 7.839e-21 7.171e-21 -20.106 -20.144 -0.039 (0) - H[14C]O2[18O]- 7.839e-21 7.171e-21 -20.106 -20.144 -0.039 (0) - H[14C]O[18O]O- 7.839e-21 7.171e-21 -20.106 -20.144 -0.039 (0) - Ca[14C]O3 4.548e-21 4.555e-21 -20.342 -20.341 0.001 (0) - [14C]O[18O] 3.399e-21 3.405e-21 -20.469 -20.468 0.001 (0) - [14C]O3-2 2.333e-21 1.634e-21 -20.632 -20.787 -0.155 (0) - CaH[14C]O[18O]O+ 1.655e-22 1.518e-22 -21.781 -21.819 -0.037 (0) - CaH[14C]O2[18O]+ 1.655e-22 1.518e-22 -21.781 -21.819 -0.037 (0) - CaH[14C][18O]O2+ 1.655e-22 1.518e-22 -21.781 -21.819 -0.037 (0) - Ca[14C]O2[18O] 2.722e-23 2.727e-23 -22.565 -22.564 0.001 (0) - H[14C][18O]O[18O]- 1.564e-23 1.431e-23 -22.806 -22.844 -0.039 (0) - H[14C][18O]2O- 1.564e-23 1.431e-23 -22.806 -22.844 -0.039 (0) - H[14C]O[18O]2- 1.564e-23 1.431e-23 -22.806 -22.844 -0.039 (0) - [14C]O2[18O]-2 1.396e-23 9.783e-24 -22.855 -23.010 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.516 -67.515 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.915 -69.914 0.001 (0) +[13C](-4) 2.002e-18 + [13C]H4 2.002e-18 2.005e-18 -17.699 -17.698 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.468e-31 + [14C]H4 1.468e-31 1.471e-31 -30.833 -30.833 0.001 (0) +[14C](4) 4.815e-18 + H[14C]O3- 3.890e-18 3.559e-18 -17.410 -17.449 -0.039 (0) + [14C]O2 8.094e-19 8.107e-19 -18.092 -18.091 0.001 (0) + CaH[14C]O3+ 8.214e-20 7.535e-20 -19.085 -19.123 -0.037 (0) + H[14C]O2[18O]- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) + H[14C]O[18O]O- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) + H[14C][18O]O2- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) + Ca[14C]O3 4.503e-21 4.510e-21 -20.347 -20.346 0.001 (0) + [14C]O[18O] 3.366e-21 3.371e-21 -20.473 -20.472 0.001 (0) + [14C]O3-2 2.310e-21 1.618e-21 -20.636 -20.791 -0.155 (0) + CaH[14C]O2[18O]+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0) + CaH[14C]O[18O]O+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0) + CaH[14C][18O]O2+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0) + Ca[14C]O2[18O] 2.695e-23 2.700e-23 -22.569 -22.569 0.001 (0) + H[14C]O[18O]2- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0) + H[14C][18O]2O- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0) + H[14C][18O]O[18O]- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0) + [14C]O2[18O]-2 1.383e-23 9.686e-24 -22.859 -23.014 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.586 -69.585 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.587 -72.586 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.915 -69.914 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.916 -72.915 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) -15.50 -18.36 -2.86 [13C]H4 + [13C]H4(g) -14.84 -17.70 -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) -21.98 -23.49 -1.50 [14C][18O]2 - [14C]H4(g) -28.63 -31.49 -2.86 [14C]H4 + [14C][18O]2(g) -21.99 -23.49 -1.50 [14C][18O]2 + [14C]H4(g) -27.97 -30.83 -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) -70.30 -72.59 -2.29 [18O]2 + [18O]2(g) -70.62 -72.92 -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) -23.15 -14.99 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.29 -9.59 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.08 -6.89 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.98 -12.29 7.69 Ca[14C]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) -13.54 -16.40 -2.86 CH4 + CH4(g) -12.88 -15.74 -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) -9.45 -12.60 -3.15 H2 + H2(g) -9.28 -12.43 -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) -64.29 -67.19 -2.89 O2 - O[18O](g) -66.99 -69.89 -2.89 O[18O] + O2(g) -64.62 -67.52 -2.89 O2 + O[18O](g) -67.32 -70.22 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -24577,38 +24512,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.79e-05 - Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 - Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.53e-11 - Ca[14C]O3(s) 3.80e-19 3.80e-19 7.59e-16 - Ca[14C]O2[18O](s) 2.34e-21 2.34e-21 4.68e-18 - Ca[14C]O[18O]2(s) 1.01e-27 1.00e-29 2.02e-24 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 3.76e-19 3.76e-19 7.52e-16 + Ca[14C]O2[18O](s) 2.31e-21 2.31e-21 4.63e-18 + Ca[14C]O[18O]2(s) 4.75e-24 4.75e-24 9.50e-21 + Ca[14C][18O]3(s) 3.25e-27 2.25e-27 6.50e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9843 permil - R(13C) 1.11759e-02 -0.38302 permil - R(14C) 7.67240e-16 0.065248 pmc - R(18O) H2O(l) 1.99520e-03 -4.9859 permil + R(18O) 1.99521e-03 -4.984 permil + R(13C) 1.11645e-02 -1.4017 permil + R(14C) 7.59606e-16 0.064598 pmc + R(18O) H2O(l) 1.99520e-03 -4.9855 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(13C) CO2(aq) 1.10959e-02 -7.5369 permil - R(14C) CO2(aq) 7.56290e-16 0.064317 pmc - R(18O) CO2(aq) 2.07917e-03 36.888 permil - R(18O) HCO3- 1.99520e-03 -4.9859 permil - R(13C) HCO3- 1.11925e-02 1.0974 permil - R(14C) HCO3- 7.69506e-16 0.06544 pmc - R(18O) CO3-2 1.99520e-03 -4.9859 permil - R(13C) CO3-2 1.11764e-02 -0.33921 permil - R(14C) CO3-2 7.67299e-16 0.065253 pmc - R(13C) CH4(aq) 1.10959e-02 -7.5369 permil - R(14C) CH4(aq) 7.56290e-16 0.064317 pmc + R(13C) CO2(aq) 1.10846e-02 -8.5483 permil + R(14C) CO2(aq) 7.48764e-16 0.063677 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.9855 permil + R(13C) HCO3- 1.11811e-02 0.077218 permil + R(14C) HCO3- 7.61849e-16 0.064789 pmc + R(18O) CO3-2 1.99520e-03 -4.9855 permil + R(13C) CO3-2 1.11650e-02 -1.358 permil + R(14C) CO3-2 7.59664e-16 0.064603 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5483 permil + R(14C) CH4(aq) 7.48764e-16 0.063677 pmc R(18O) Calcite 2.05264e-03 23.661 permil - R(13C) Calcite 1.12146e-02 3.0803 permil - R(14C) Calcite 7.72548e-16 0.065699 pmc + R(13C) Calcite 1.12032e-02 2.058 permil + R(14C) Calcite 7.64870e-16 0.065046 pmc --------------------------------Isotope Alphas--------------------------------- @@ -24619,17 +24554,17 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 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 -1.547e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6176e-09 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-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 0 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-13 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 21.269 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ @@ -24637,43 +24572,43 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.526e-05 6.507e-05 - [14C] 4.480e-18 4.467e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 4.436e-18 4.423e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.274 Adjusted to redox equilibrium + pe = -2.344 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.457e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.424e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 145 (246 overall) + Iterations = 118 (219 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.831e-17 - CH4 4.831e-17 4.838e-17 -16.316 -16.315 0.001 (0) +C(-4) 1.741e-16 + CH4 1.741e-16 1.743e-16 -15.759 -15.759 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -24681,97 +24616,97 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.103e-08 6.113e-08 -7.214 -7.214 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.294e-13 - H2 2.647e-13 2.651e-13 -12.577 -12.577 0.001 (0) +H(0) 7.294e-13 + H2 3.647e-13 3.653e-13 -12.438 -12.437 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.229 -67.229 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.628 -69.628 0.001 (0) -[13C](-4) 5.360e-19 - [13C]H4 5.360e-19 5.369e-19 -18.271 -18.270 0.001 (0) -[13C](4) 6.526e-05 - H[13C]O3- 5.264e-05 4.816e-05 -4.279 -4.317 -0.039 (0) - [13C]O2 1.105e-05 1.107e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.050e-07 9.609e-08 -6.979 -7.017 -0.039 (0) - H[13C][18O]O2- 1.050e-07 9.609e-08 -6.979 -7.017 -0.039 (0) - H[13C]O2[18O]- 1.050e-07 9.609e-08 -6.979 -7.017 -0.039 (0) - Ca[13C]O3 6.103e-08 6.113e-08 -7.214 -7.214 0.001 (0) - [13C]O[18O] 4.595e-08 4.602e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.131e-08 2.193e-08 -7.504 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.218e-09 2.035e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.218e-09 2.035e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.218e-09 2.035e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.653e-10 3.659e-10 -9.437 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.096e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.096e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - H[13C][18O]2O- 2.096e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.874e-10 1.313e-10 -9.727 -9.882 -0.155 (0) -[14C](-4) 3.653e-32 - [14C]H4 3.653e-32 3.659e-32 -31.437 -31.437 0.001 (0) -[14C](4) 4.480e-18 - H[14C]O3- 3.619e-18 3.311e-18 -17.441 -17.480 -0.039 (0) - [14C]O2 7.531e-19 7.543e-19 -18.123 -18.122 0.001 (0) - CaH[14C]O3+ 7.643e-20 7.011e-20 -19.117 -19.154 -0.037 (0) - H[14C][18O]O2- 7.221e-21 6.606e-21 -20.141 -20.180 -0.039 (0) - H[14C]O2[18O]- 7.221e-21 6.606e-21 -20.141 -20.180 -0.039 (0) - H[14C]O[18O]O- 7.221e-21 6.606e-21 -20.141 -20.180 -0.039 (0) - Ca[14C]O3 4.190e-21 4.197e-21 -20.378 -20.377 0.001 (0) - [14C]O[18O] 3.132e-21 3.137e-21 -20.504 -20.504 0.001 (0) - [14C]O3-2 2.149e-21 1.506e-21 -20.668 -20.822 -0.155 (0) - CaH[14C]O[18O]O+ 1.525e-22 1.399e-22 -21.817 -21.854 -0.037 (0) - CaH[14C]O2[18O]+ 1.525e-22 1.399e-22 -21.817 -21.854 -0.037 (0) - CaH[14C][18O]O2+ 1.525e-22 1.399e-22 -21.817 -21.854 -0.037 (0) - Ca[14C]O2[18O] 2.508e-23 2.512e-23 -22.601 -22.600 0.001 (0) - H[14C][18O]2O- 1.441e-23 1.318e-23 -22.841 -22.880 -0.039 (0) - H[14C]O[18O]2- 1.441e-23 1.318e-23 -22.841 -22.880 -0.039 (0) - H[14C][18O]O[18O]- 1.441e-23 1.318e-23 -22.841 -22.880 -0.039 (0) - [14C]O2[18O]-2 1.286e-23 9.012e-24 -22.891 -23.045 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.508 -67.507 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.907 -69.906 0.001 (0) +[13C](-4) 1.929e-18 + [13C]H4 1.929e-18 1.933e-18 -17.715 -17.714 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.303e-31 + [14C]H4 1.303e-31 1.305e-31 -30.885 -30.884 0.001 (0) +[14C](4) 4.436e-18 + H[14C]O3- 3.583e-18 3.278e-18 -17.446 -17.484 -0.039 (0) + [14C]O2 7.456e-19 7.468e-19 -18.127 -18.127 0.001 (0) + CaH[14C]O3+ 7.567e-20 6.941e-20 -19.121 -19.159 -0.037 (0) + H[14C]O2[18O]- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) + H[14C]O[18O]O- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) + H[14C][18O]O2- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) + Ca[14C]O3 4.148e-21 4.155e-21 -20.382 -20.381 0.001 (0) + [14C]O[18O] 3.100e-21 3.106e-21 -20.509 -20.508 0.001 (0) + [14C]O3-2 2.128e-21 1.491e-21 -20.672 -20.827 -0.155 (0) + CaH[14C]O2[18O]+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0) + CaH[14C]O[18O]O+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0) + CaH[14C][18O]O2+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0) + Ca[14C]O2[18O] 2.483e-23 2.487e-23 -22.605 -22.604 0.001 (0) + H[14C]O[18O]2- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0) + H[14C][18O]2O- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0) + H[14C][18O]O[18O]- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0) + [14C]O2[18O]-2 1.274e-23 8.923e-24 -22.895 -23.049 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.628 -69.628 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.629 -72.629 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.907 -69.906 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.908 -72.907 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) -15.41 -18.27 -2.86 [13C]H4 + [13C]H4(g) -14.85 -17.71 -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) -22.02 -23.52 -1.50 [14C][18O]2 - [14C]H4(g) -28.58 -31.44 -2.86 [14C]H4 - [14C]O2(g) -16.65 -18.12 -1.47 [14C]O2 - [14C]O[18O](g) -19.04 -20.82 -1.79 [14C]O[18O] - [18O]2(g) -70.34 -72.63 -2.29 [18O]2 + [14C][18O]2(g) -22.02 -23.53 -1.50 [14C][18O]2 + [14C]H4(g) -28.02 -30.88 -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) -70.62 -72.91 -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) -23.18 -15.03 8.15 Ca[14C][18O]3 + 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 @@ -24779,14 +24714,14 @@ O(0) 0.000e+00 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) -13.46 -16.32 -2.86 CH4 + CH4(g) -12.90 -15.76 -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) -9.43 -12.58 -3.15 H2 + H2(g) -9.29 -12.44 -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) -64.34 -67.23 -2.89 O2 - O[18O](g) -67.04 -69.93 -2.89 O[18O] + O2(g) -64.61 -67.51 -2.89 O2 + O[18O](g) -67.31 -70.21 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -24859,38 +24794,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.79e-05 - Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 - Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.53e-11 - Ca[14C]O3(s) 3.50e-19 3.50e-19 6.99e-16 - Ca[14C]O2[18O](s) 2.15e-21 2.15e-21 4.31e-18 - Ca[14C]O[18O]2(s) 4.47e-26 4.37e-26 8.95e-23 - Ca[14C][18O]3(s) 1.01e-27 1.02e-29 2.02e-24 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 3.46e-19 3.46e-19 6.93e-16 + Ca[14C]O2[18O](s) 2.13e-21 2.13e-21 4.26e-18 + Ca[14C]O[18O]2(s) 4.38e-24 4.38e-24 8.75e-21 + Ca[14C][18O]3(s) 2.99e-27 1.99e-27 5.99e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9842 permil - R(13C) 1.11750e-02 -0.46193 permil - R(14C) 7.06803e-16 0.060108 pmc - R(18O) H2O(l) 1.99520e-03 -4.9857 permil + R(18O) 1.99521e-03 -4.9839 permil + R(13C) 1.11645e-02 -1.4007 permil + R(14C) 6.99770e-16 0.05951 pmc + R(18O) H2O(l) 1.99520e-03 -4.9854 permil R(18O) OH- 1.92124e-03 -41.873 permil - R(18O) H3O+ 2.04134e-03 18.022 permil - R(13C) CO2(aq) 1.10951e-02 -7.6152 permil - R(14C) CO2(aq) 6.96715e-16 0.05925 pmc - R(18O) CO2(aq) 2.07917e-03 36.888 permil - R(18O) HCO3- 1.99520e-03 -4.9857 permil - R(13C) HCO3- 1.11916e-02 1.0184 permil - R(14C) HCO3- 7.08891e-16 0.060286 pmc - R(18O) CO3-2 1.99520e-03 -4.9857 permil - R(13C) CO3-2 1.11755e-02 -0.41812 permil - R(14C) CO3-2 7.06858e-16 0.060113 pmc - R(13C) CH4(aq) 1.10951e-02 -7.6152 permil - R(14C) CH4(aq) 6.96715e-16 0.05925 pmc - R(18O) Calcite 2.05264e-03 23.661 permil - R(13C) Calcite 1.12138e-02 3.0011 permil - R(14C) Calcite 7.11693e-16 0.060524 pmc + R(18O) H3O+ 2.04134e-03 18.023 permil + R(13C) CO2(aq) 1.10846e-02 -8.5472 permil + R(14C) CO2(aq) 6.89782e-16 0.058661 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.9854 permil + R(13C) HCO3- 1.11811e-02 0.078305 permil + R(14C) HCO3- 7.01837e-16 0.059686 pmc + R(18O) CO3-2 1.99520e-03 -4.9854 permil + R(13C) CO3-2 1.11650e-02 -1.3569 permil + R(14C) CO3-2 6.99824e-16 0.059515 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5472 permil + R(14C) CH4(aq) 6.89782e-16 0.058661 pmc + R(18O) Calcite 2.05265e-03 23.661 permil + R(13C) Calcite 1.12032e-02 2.0591 permil + R(14C) Calcite 7.04620e-16 0.059922 pmc --------------------------------Isotope Alphas--------------------------------- @@ -24901,17 +24836,17 @@ Calcite 5.00e-04 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 -7.2164e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 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 -1.6013e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5629e-09 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-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.996e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.6645e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 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 21.269 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ @@ -24919,156 +24854,156 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.526e-05 6.507e-05 - [14C] 4.128e-18 4.115e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 4.087e-18 4.075e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.264 Adjusted to redox equilibrium + pe = -2.363 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.457e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.424e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 49 (150 overall) + Iterations = 99 (200 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.959e-17 - CH4 3.959e-17 3.966e-17 -16.402 -16.402 0.001 (0) +C(-4) 2.476e-16 + CH4 2.476e-16 2.480e-16 -15.606 -15.606 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.102e-08 6.112e-08 -7.215 -7.214 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.037e-13 - H2 2.518e-13 2.523e-13 -12.599 -12.598 0.001 (0) +H(0) 7.965e-13 + H2 3.982e-13 3.989e-13 -12.400 -12.399 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.186 -67.185 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.585 -69.584 0.001 (0) -[13C](-4) 4.393e-19 - [13C]H4 4.393e-19 4.400e-19 -18.357 -18.357 0.001 (0) -[13C](4) 6.526e-05 - H[13C]O3- 5.264e-05 4.816e-05 -4.279 -4.317 -0.039 (0) - [13C]O2 1.105e-05 1.107e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.112e-06 1.020e-06 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.050e-07 9.608e-08 -6.979 -7.017 -0.039 (0) - H[13C]O2[18O]- 1.050e-07 9.608e-08 -6.979 -7.017 -0.039 (0) - H[13C]O[18O]O- 1.050e-07 9.608e-08 -6.979 -7.017 -0.039 (0) - Ca[13C]O3 6.102e-08 6.112e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.594e-08 4.602e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.130e-08 2.193e-08 -7.504 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.218e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.218e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.218e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.653e-10 3.659e-10 -9.437 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - H[13C][18O]2O- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.874e-10 1.313e-10 -9.727 -9.882 -0.155 (0) -[14C](-4) 2.758e-32 - [14C]H4 2.758e-32 2.763e-32 -31.559 -31.559 0.001 (0) -[14C](4) 4.128e-18 - H[14C]O3- 3.334e-18 3.050e-18 -17.477 -17.516 -0.039 (0) - [14C]O2 6.938e-19 6.949e-19 -18.159 -18.158 0.001 (0) - CaH[14C]O3+ 7.041e-20 6.459e-20 -19.152 -19.190 -0.037 (0) - H[14C][18O]O2- 6.652e-21 6.086e-21 -20.177 -20.216 -0.039 (0) - H[14C]O2[18O]- 6.652e-21 6.086e-21 -20.177 -20.216 -0.039 (0) - H[14C]O[18O]O- 6.652e-21 6.086e-21 -20.177 -20.216 -0.039 (0) - Ca[14C]O3 3.860e-21 3.866e-21 -20.413 -20.413 0.001 (0) - [14C]O[18O] 2.885e-21 2.890e-21 -20.540 -20.539 0.001 (0) - [14C]O3-2 1.980e-21 1.387e-21 -20.703 -20.858 -0.155 (0) - CaH[14C]O[18O]O+ 1.405e-22 1.289e-22 -21.852 -21.890 -0.037 (0) - CaH[14C]O2[18O]+ 1.405e-22 1.289e-22 -21.852 -21.890 -0.037 (0) - CaH[14C][18O]O2+ 1.405e-22 1.289e-22 -21.852 -21.890 -0.037 (0) - Ca[14C]O2[18O] 2.310e-23 2.314e-23 -22.636 -22.636 0.001 (0) - H[14C]O[18O]2- 1.327e-23 1.214e-23 -22.877 -22.916 -0.039 (0) - H[14C][18O]O[18O]- 1.327e-23 1.214e-23 -22.877 -22.916 -0.039 (0) - H[14C][18O]2O- 1.327e-23 1.214e-23 -22.877 -22.916 -0.039 (0) - [14C]O2[18O]-2 1.185e-23 8.302e-24 -22.926 -23.081 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.584 -67.583 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.983 -69.982 0.001 (0) +[13C](-4) 2.744e-18 + [13C]H4 2.744e-18 2.749e-18 -17.562 -17.561 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.708e-31 + [14C]H4 1.708e-31 1.710e-31 -30.768 -30.767 0.001 (0) +[14C](4) 4.087e-18 + H[14C]O3- 3.301e-18 3.020e-18 -17.481 -17.520 -0.039 (0) + [14C]O2 6.869e-19 6.880e-19 -18.163 -18.162 0.001 (0) + CaH[14C]O3+ 6.971e-20 6.394e-20 -19.157 -19.194 -0.037 (0) + H[14C]O2[18O]- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) + H[14C]O[18O]O- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) + H[14C][18O]O2- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) + Ca[14C]O3 3.821e-21 3.828e-21 -20.418 -20.417 0.001 (0) + [14C]O[18O] 2.856e-21 2.861e-21 -20.544 -20.543 0.001 (0) + [14C]O3-2 1.960e-21 1.373e-21 -20.708 -20.862 -0.155 (0) + CaH[14C]O2[18O]+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0) + CaH[14C]O[18O]O+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0) + CaH[14C][18O]O2+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0) + Ca[14C]O2[18O] 2.287e-23 2.291e-23 -22.641 -22.640 0.001 (0) + H[14C]O[18O]2- 1.314e-23 1.202e-23 -22.881 -22.920 -0.039 (0) + H[14C][18O]2O- 1.314e-23 1.202e-23 -22.881 -22.920 -0.039 (0) + H[14C][18O]O[18O]- 1.314e-23 1.202e-23 -22.881 -22.920 -0.039 (0) + [14C]O2[18O]-2 1.173e-23 8.220e-24 -22.931 -23.085 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.585 -69.584 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.586 -72.585 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.983 -69.982 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.984 -72.984 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) -15.50 -18.36 -2.86 [13C]H4 + [13C]H4(g) -14.70 -17.56 -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) -22.05 -23.56 -1.50 [14C][18O]2 - [14C]H4(g) -28.70 -31.56 -2.86 [14C]H4 + [14C][18O]2(g) -22.06 -23.56 -1.50 [14C][18O]2 + [14C]H4(g) -27.91 -30.77 -2.86 [14C]H4 [14C]O2(g) -16.69 -18.16 -1.47 [14C]O2 - [14C]O[18O](g) -19.07 -20.86 -1.79 [14C]O[18O] - [18O]2(g) -70.30 -72.59 -2.29 [18O]2 + [14C]O[18O](g) -19.08 -20.86 -1.79 [14C]O[18O] + [18O]2(g) -70.69 -72.98 -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) -23.22 -15.06 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.37 -9.66 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.16 -6.96 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.05 -12.36 7.69 Ca[14C]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) -13.54 -16.40 -2.86 CH4 + CH4(g) -12.75 -15.61 -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) -9.45 -12.60 -3.15 H2 + H2(g) -9.25 -12.40 -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) -64.29 -67.19 -2.89 O2 - O[18O](g) -66.99 -69.89 -2.89 O[18O] + O2(g) -64.69 -67.58 -2.89 O2 + O[18O](g) -67.39 -70.28 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25135,38 +25070,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.79e-05 - Ca[13C]O[18O]2(s) 6.97e-11 6.97e-11 1.39e-07 - Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.53e-11 - Ca[14C]O3(s) 3.22e-19 3.22e-19 6.44e-16 - Ca[14C]O2[18O](s) 1.98e-21 1.98e-21 3.97e-18 - Ca[14C]O[18O]2(s) 4.07e-24 4.07e-24 8.15e-21 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 3.19e-19 3.19e-19 6.38e-16 + Ca[14C]O2[18O](s) 1.96e-21 1.96e-21 3.93e-18 + Ca[14C]O[18O]2(s) 4.03e-24 4.03e-24 8.06e-21 + Ca[14C][18O]3(s) 2.76e-27 1.76e-27 5.52e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9841 permil - R(13C) 1.11742e-02 -0.53464 permil - R(14C) 6.51126e-16 0.055373 pmc - R(18O) H2O(l) 1.99520e-03 -4.9856 permil + R(18O) 1.99521e-03 -4.9837 permil + R(13C) 1.11646e-02 -1.3997 permil + R(14C) 6.44647e-16 0.054822 pmc + R(18O) H2O(l) 1.99520e-03 -4.9853 permil R(18O) OH- 1.92124e-03 -41.873 permil - R(18O) H3O+ 2.04134e-03 18.022 permil - R(13C) CO2(aq) 1.10943e-02 -7.6874 permil - R(14C) CO2(aq) 6.41833e-16 0.054583 pmc + R(18O) H3O+ 2.04134e-03 18.023 permil + R(13C) CO2(aq) 1.10847e-02 -8.5462 permil + R(14C) CO2(aq) 6.35447e-16 0.05404 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil - R(18O) HCO3- 1.99520e-03 -4.9856 permil - R(13C) HCO3- 1.11908e-02 0.94561 permil - R(14C) HCO3- 6.53049e-16 0.055537 pmc - R(18O) CO3-2 1.99520e-03 -4.9856 permil - R(13C) CO3-2 1.11747e-02 -0.49083 permil - R(14C) CO3-2 6.51176e-16 0.055377 pmc - R(13C) CH4(aq) 1.10943e-02 -7.6874 permil - R(14C) CH4(aq) 6.41833e-16 0.054583 pmc - R(18O) Calcite 2.05264e-03 23.661 permil - R(13C) Calcite 1.12129e-02 2.9281 permil - R(14C) Calcite 6.55639e-16 0.055757 pmc + R(18O) HCO3- 1.99520e-03 -4.9853 permil + R(13C) HCO3- 1.11811e-02 0.079307 permil + R(14C) HCO3- 6.46551e-16 0.054984 pmc + R(18O) CO3-2 1.99520e-03 -4.9853 permil + R(13C) CO3-2 1.11650e-02 -1.3559 permil + R(14C) CO3-2 6.44697e-16 0.054826 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5462 permil + R(14C) CH4(aq) 6.35447e-16 0.05404 pmc + R(18O) Calcite 2.05265e-03 23.661 permil + R(13C) Calcite 1.12032e-02 2.0601 permil + R(14C) Calcite 6.49115e-16 0.055202 pmc --------------------------------Isotope Alphas--------------------------------- @@ -25177,14 +25112,14 @@ Calcite 5.00e-04 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-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 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 -1.6889e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7717e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.9952e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.2188e-12 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 @@ -25195,36 +25130,36 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.525e-05 6.506e-05 - [14C] 3.802e-18 3.791e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 3.765e-18 3.754e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.253 Adjusted to redox equilibrium + pe = -2.357 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.457e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.429e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 39 + Iterations = 64 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.271e-17 - CH4 3.271e-17 3.276e-17 -16.485 -16.485 0.001 (0) +C(-4) 2.213e-16 + CH4 2.213e-16 2.217e-16 -15.655 -15.654 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -25239,112 +25174,112 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.020e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.102e-08 6.112e-08 -7.215 -7.214 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.802e-13 - H2 2.401e-13 2.405e-13 -12.620 -12.619 0.001 (0) +H(0) 7.745e-13 + H2 3.872e-13 3.879e-13 -12.412 -12.411 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.145 -67.144 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.544 -69.543 0.001 (0) -[13C](-4) 3.628e-19 - [13C]H4 3.628e-19 3.634e-19 -18.440 -18.440 0.001 (0) -[13C](4) 6.525e-05 - H[13C]O3- 5.263e-05 4.815e-05 -4.279 -4.317 -0.039 (0) - [13C]O2 1.105e-05 1.107e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.020e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.050e-07 9.608e-08 -6.979 -7.017 -0.039 (0) - H[13C]O[18O]O- 1.050e-07 9.608e-08 -6.979 -7.017 -0.039 (0) - H[13C][18O]O2- 1.050e-07 9.608e-08 -6.979 -7.017 -0.039 (0) - Ca[13C]O3 6.102e-08 6.112e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.594e-08 4.601e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.130e-08 2.193e-08 -7.504 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.218e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.218e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.218e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.652e-10 3.658e-10 -9.437 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - H[13C][18O]2O- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.874e-10 1.313e-10 -9.727 -9.882 -0.155 (0) -[14C](-4) 2.099e-32 - [14C]H4 2.099e-32 2.103e-32 -31.678 -31.677 0.001 (0) -[14C](4) 3.802e-18 - H[14C]O3- 3.072e-18 2.810e-18 -17.513 -17.551 -0.039 (0) - [14C]O2 6.391e-19 6.402e-19 -18.194 -18.194 0.001 (0) - CaH[14C]O3+ 6.486e-20 5.950e-20 -19.188 -19.225 -0.037 (0) - H[14C][18O]O2- 6.128e-21 5.607e-21 -20.213 -20.251 -0.039 (0) - H[14C]O2[18O]- 6.128e-21 5.607e-21 -20.213 -20.251 -0.039 (0) - H[14C]O[18O]O- 6.128e-21 5.607e-21 -20.213 -20.251 -0.039 (0) - Ca[14C]O3 3.556e-21 3.562e-21 -20.449 -20.448 0.001 (0) - [14C]O[18O] 2.658e-21 2.662e-21 -20.575 -20.575 0.001 (0) - [14C]O3-2 1.824e-21 1.278e-21 -20.739 -20.894 -0.155 (0) - CaH[14C]O[18O]O+ 1.294e-22 1.187e-22 -21.888 -21.926 -0.037 (0) - CaH[14C]O2[18O]+ 1.294e-22 1.187e-22 -21.888 -21.926 -0.037 (0) - CaH[14C][18O]O2+ 1.294e-22 1.187e-22 -21.888 -21.926 -0.037 (0) - Ca[14C]O2[18O] 2.128e-23 2.132e-23 -22.672 -22.671 0.001 (0) - H[14C][18O]O[18O]- 1.223e-23 1.119e-23 -22.913 -22.951 -0.039 (0) - H[14C][18O]2O- 1.223e-23 1.119e-23 -22.913 -22.951 -0.039 (0) - H[14C]O[18O]2- 1.223e-23 1.119e-23 -22.913 -22.951 -0.039 (0) - [14C]O2[18O]-2 1.092e-23 7.648e-24 -22.962 -23.116 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.560 -67.559 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.959 -69.958 0.001 (0) +[13C](-4) 2.453e-18 + [13C]H4 2.453e-18 2.457e-18 -17.610 -17.610 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.406e-31 + [14C]H4 1.406e-31 1.409e-31 -30.852 -30.851 0.001 (0) +[14C](4) 3.765e-18 + H[14C]O3- 3.041e-18 2.782e-18 -17.517 -17.556 -0.039 (0) + [14C]O2 6.328e-19 6.338e-19 -18.199 -18.198 0.001 (0) + CaH[14C]O3+ 6.422e-20 5.891e-20 -19.192 -19.230 -0.037 (0) + H[14C]O2[18O]- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) + H[14C]O[18O]O- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) + H[14C][18O]O2- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) + Ca[14C]O3 3.520e-21 3.526e-21 -20.453 -20.453 0.001 (0) + [14C]O[18O] 2.631e-21 2.636e-21 -20.580 -20.579 0.001 (0) + [14C]O3-2 1.806e-21 1.265e-21 -20.743 -20.898 -0.155 (0) + CaH[14C]O2[18O]+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0) + CaH[14C]O[18O]O+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0) + CaH[14C][18O]O2+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0) + Ca[14C]O2[18O] 2.107e-23 2.111e-23 -22.676 -22.676 0.001 (0) + H[14C]O[18O]2- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0) + H[14C][18O]2O- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0) + H[14C][18O]O[18O]- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0) + [14C]O2[18O]-2 1.081e-23 7.572e-24 -22.966 -23.121 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.544 -69.543 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.545 -72.544 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.959 -69.958 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.960 -72.959 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) -15.58 -18.44 -2.86 [13C]H4 + [13C]H4(g) -14.75 -17.61 -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) -22.09 -23.59 -1.50 [14C][18O]2 - [14C]H4(g) -28.82 -31.68 -2.86 [14C]H4 - [14C]O2(g) -16.73 -18.19 -1.47 [14C]O2 - [14C]O[18O](g) -19.11 -20.89 -1.79 [14C]O[18O] - [18O]2(g) -70.25 -72.54 -2.29 [18O]2 + [14C][18O]2(g) -22.09 -23.60 -1.50 [14C][18O]2 + [14C]H4(g) -27.99 -30.85 -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) -70.67 -72.96 -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) -23.25 -15.10 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.40 -9.70 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.19 -7.00 8.19 Ca[14C]O3 + 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) -13.62 -16.48 -2.86 CH4 + CH4(g) -12.79 -15.65 -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) -9.47 -12.62 -3.15 H2 + H2(g) -9.26 -12.41 -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) -64.25 -67.14 -2.89 O2 - O[18O](g) -66.95 -69.84 -2.89 O[18O] + O2(g) -64.67 -67.56 -2.89 O2 + O[18O](g) -67.37 -70.26 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25411,38 +25346,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.79e-05 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.53e-11 - Ca[14C]O3(s) 2.97e-19 2.97e-19 5.94e-16 - Ca[14C]O2[18O](s) 1.83e-21 1.83e-21 3.66e-18 - Ca[14C]O[18O]2(s) 3.75e-24 3.75e-24 7.50e-21 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.94e-19 2.94e-19 5.88e-16 + Ca[14C]O2[18O](s) 1.81e-21 1.81e-21 3.62e-18 + Ca[14C]O[18O]2(s) 3.71e-24 3.71e-24 7.43e-21 + Ca[14C][18O]3(s) 2.54e-27 1.54e-27 5.08e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9839 permil - R(13C) 1.11735e-02 -0.60164 permil - R(14C) 5.99835e-16 0.051011 pmc - R(18O) H2O(l) 1.99520e-03 -4.9855 permil + R(18O) 1.99521e-03 -4.9836 permil + R(13C) 1.11646e-02 -1.3987 permil + R(14C) 5.93867e-16 0.050504 pmc + R(18O) H2O(l) 1.99520e-03 -4.9851 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil - R(13C) CO2(aq) 1.10935e-02 -7.7539 permil - R(14C) CO2(aq) 5.91274e-16 0.050283 pmc + R(13C) CO2(aq) 1.10847e-02 -8.5453 permil + R(14C) CO2(aq) 5.85391e-16 0.049783 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil - R(18O) HCO3- 1.99520e-03 -4.9855 permil - R(13C) HCO3- 1.11900e-02 0.87851 permil - R(14C) HCO3- 6.01607e-16 0.051162 pmc - R(18O) CO3-2 1.99520e-03 -4.9855 permil - R(13C) CO3-2 1.11740e-02 -0.55784 permil - R(14C) CO3-2 5.99881e-16 0.051015 pmc - R(13C) CH4(aq) 1.10935e-02 -7.7539 permil - R(14C) CH4(aq) 5.91274e-16 0.050283 pmc + R(18O) HCO3- 1.99520e-03 -4.9851 permil + R(13C) HCO3- 1.11811e-02 0.080231 permil + R(14C) HCO3- 5.95621e-16 0.050653 pmc + R(18O) CO3-2 1.99520e-03 -4.9851 permil + R(13C) CO3-2 1.11651e-02 -1.355 permil + R(14C) CO3-2 5.93913e-16 0.050508 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5453 permil + R(14C) CH4(aq) 5.85391e-16 0.049783 pmc R(18O) Calcite 2.05265e-03 23.661 permil - R(13C) Calcite 1.12122e-02 2.8609 permil - R(14C) Calcite 6.03992e-16 0.051365 pmc + R(13C) Calcite 1.12032e-02 2.061 permil + R(14C) Calcite 5.97983e-16 0.050854 pmc --------------------------------Isotope Alphas--------------------------------- @@ -25453,14 +25388,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 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 -1.7552e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6959e-09 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-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1324e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.5321e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-12 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 @@ -25471,156 +25406,156 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.525e-05 6.506e-05 - [14C] 3.503e-18 3.493e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 3.468e-18 3.458e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.246 Adjusted to redox equilibrium + pe = -2.372 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.457e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.429e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Iterations = 60 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.860e-17 - CH4 2.860e-17 2.865e-17 -16.544 -16.543 0.001 (0) +C(-4) 2.914e-16 + CH4 2.914e-16 2.918e-16 -15.536 -15.535 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.020e-06 -5.954 -5.992 -0.037 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.101e-08 6.111e-08 -7.215 -7.214 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.644e-13 - H2 2.322e-13 2.326e-13 -12.634 -12.633 0.001 (0) +H(0) 8.296e-13 + H2 4.148e-13 4.155e-13 -12.382 -12.381 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.116 -67.115 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.515 -69.514 0.001 (0) -[13C](-4) 3.173e-19 - [13C]H4 3.173e-19 3.178e-19 -18.499 -18.498 0.001 (0) -[13C](4) 6.525e-05 - H[13C]O3- 5.263e-05 4.815e-05 -4.279 -4.317 -0.039 (0) - [13C]O2 1.105e-05 1.106e-05 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-06 1.020e-06 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.050e-07 9.607e-08 -6.979 -7.017 -0.039 (0) - H[13C][18O]O2- 1.050e-07 9.607e-08 -6.979 -7.017 -0.039 (0) - H[13C]O2[18O]- 1.050e-07 9.607e-08 -6.979 -7.017 -0.039 (0) - Ca[13C]O3 6.101e-08 6.111e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.594e-08 4.601e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.130e-08 2.193e-08 -7.504 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.652e-10 3.658e-10 -9.437 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - H[13C][18O]2O- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.727 -9.882 -0.155 (0) -[14C](-4) 1.691e-32 - [14C]H4 1.691e-32 1.694e-32 -31.772 -31.771 0.001 (0) -[14C](4) 3.503e-18 - H[14C]O3- 2.830e-18 2.589e-18 -17.548 -17.587 -0.039 (0) - [14C]O2 5.888e-19 5.897e-19 -18.230 -18.229 0.001 (0) - CaH[14C]O3+ 5.975e-20 5.481e-20 -19.224 -19.261 -0.037 (0) - H[14C][18O]O2- 5.646e-21 5.165e-21 -20.248 -20.287 -0.039 (0) - H[14C]O2[18O]- 5.646e-21 5.165e-21 -20.248 -20.287 -0.039 (0) - H[14C]O[18O]O- 5.646e-21 5.165e-21 -20.248 -20.287 -0.039 (0) - Ca[14C]O3 3.276e-21 3.281e-21 -20.485 -20.484 0.001 (0) - [14C]O[18O] 2.448e-21 2.452e-21 -20.611 -20.610 0.001 (0) - [14C]O3-2 1.680e-21 1.177e-21 -20.775 -20.929 -0.155 (0) - CaH[14C]O[18O]O+ 1.192e-22 1.094e-22 -21.924 -21.961 -0.037 (0) - CaH[14C]O2[18O]+ 1.192e-22 1.094e-22 -21.924 -21.961 -0.037 (0) - CaH[14C][18O]O2+ 1.192e-22 1.094e-22 -21.924 -21.961 -0.037 (0) - Ca[14C]O2[18O] 1.961e-23 1.964e-23 -22.708 -22.707 0.001 (0) - H[14C][18O]2O- 1.126e-23 1.031e-23 -22.948 -22.987 -0.039 (0) - H[14C]O[18O]2- 1.126e-23 1.031e-23 -22.948 -22.987 -0.039 (0) - H[14C][18O]O[18O]- 1.126e-23 1.031e-23 -22.948 -22.987 -0.039 (0) - [14C]O2[18O]-2 1.006e-23 7.046e-24 -22.997 -23.152 -0.155 (0) + O2 0.000e+00 0.000e+00 -67.620 -67.619 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.019 -70.018 0.001 (0) +[13C](-4) 3.230e-18 + [13C]H4 3.230e-18 3.235e-18 -17.491 -17.490 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.706e-31 + [14C]H4 1.706e-31 1.708e-31 -30.768 -30.767 0.001 (0) +[14C](4) 3.468e-18 + H[14C]O3- 2.801e-18 2.563e-18 -17.553 -17.591 -0.039 (0) + [14C]O2 5.829e-19 5.839e-19 -18.234 -18.234 0.001 (0) + CaH[14C]O3+ 5.916e-20 5.427e-20 -19.228 -19.265 -0.037 (0) + H[14C]O2[18O]- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) + H[14C]O[18O]O- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) + H[14C][18O]O2- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) + Ca[14C]O3 3.243e-21 3.248e-21 -20.489 -20.488 0.001 (0) + [14C]O[18O] 2.424e-21 2.428e-21 -20.615 -20.615 0.001 (0) + [14C]O3-2 1.664e-21 1.165e-21 -20.779 -20.934 -0.155 (0) + CaH[14C]O2[18O]+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0) + CaH[14C]O[18O]O+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0) + CaH[14C][18O]O2+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0) + Ca[14C]O2[18O] 1.941e-23 1.944e-23 -22.712 -22.711 0.001 (0) + H[14C]O[18O]2- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0) + H[14C][18O]2O- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0) + H[14C][18O]O[18O]- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0) + [14C]O2[18O]-2 9.958e-24 6.976e-24 -23.002 -23.156 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.515 -69.514 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.516 -72.515 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.019 -70.018 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -73.020 -73.019 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]H4(g) -14.63 -17.49 -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) -22.13 -23.63 -1.50 [14C][18O]2 - [14C]H4(g) -28.91 -31.77 -2.86 [14C]H4 - [14C]O2(g) -16.76 -18.23 -1.47 [14C]O2 - [14C]O[18O](g) -19.14 -20.93 -1.79 [14C]O[18O] - [18O]2(g) -70.22 -72.51 -2.29 [18O]2 + [14C]H4(g) -27.91 -30.77 -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) -70.73 -73.02 -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) -23.29 -15.13 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.44 -9.73 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.23 -7.03 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.12 -12.43 7.69 Ca[14C]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) -13.68 -16.54 -2.86 CH4 + CH4(g) -12.67 -15.53 -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) -9.48 -12.63 -3.15 H2 + H2(g) -9.23 -12.38 -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) -64.22 -67.11 -2.89 O2 - O[18O](g) -66.92 -69.81 -2.89 O[18O] + O2(g) -64.73 -67.62 -2.89 O2 + O[18O](g) -67.43 -70.32 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25644,6 +25579,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 98. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -25687,38 +25628,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.79e-05 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.77e-14 4.77e-14 9.53e-11 - Ca[14C]O3(s) 1.01e-27 1.00e-29 2.02e-24 - Ca[14C]O2[18O](s) 1.83e-21 1.83e-21 3.65e-18 - Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.71e-19 2.71e-19 5.41e-16 + Ca[14C]O2[18O](s) 1.67e-21 1.67e-21 3.33e-18 + Ca[14C]O[18O]2(s) 3.42e-24 3.42e-24 6.84e-21 + Ca[14C][18O]3(s) 2.34e-27 1.34e-27 4.68e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9838 permil - R(13C) 1.11728e-02 -0.66338 permil - R(14C) 5.99521e-16 0.050985 pmc - R(18O) H2O(l) 1.99520e-03 -4.9853 permil + R(18O) 1.99521e-03 -4.9835 permil + R(13C) 1.11646e-02 -1.3979 permil + R(14C) 5.47087e-16 0.046525 pmc + R(18O) H2O(l) 1.99520e-03 -4.985 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil - R(13C) CO2(aq) 1.10928e-02 -7.8152 permil - R(14C) CO2(aq) 5.90964e-16 0.050257 pmc + R(13C) CO2(aq) 1.10847e-02 -8.5445 permil + R(14C) CO2(aq) 5.39279e-16 0.045861 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil - R(18O) HCO3- 1.99520e-03 -4.9853 permil - R(13C) HCO3- 1.11893e-02 0.81668 permil - R(14C) HCO3- 6.01292e-16 0.051135 pmc - R(18O) CO3-2 1.99520e-03 -4.9853 permil - R(13C) CO3-2 1.11733e-02 -0.61958 permil - R(14C) CO3-2 5.99567e-16 0.050988 pmc - R(13C) CH4(aq) 1.10928e-02 -7.8152 permil - R(14C) CH4(aq) 5.90964e-16 0.050257 pmc - R(18O) Calcite 2.05265e-03 23.661 permil - R(13C) Calcite 1.12115e-02 2.799 permil - R(14C) Calcite 3.69461e-18 0.0003142 pmc + R(18O) HCO3- 1.99520e-03 -4.985 permil + R(13C) HCO3- 1.11811e-02 0.081082 permil + R(14C) HCO3- 5.48703e-16 0.046663 pmc + R(18O) CO3-2 1.99520e-03 -4.985 permil + R(13C) CO3-2 1.11651e-02 -1.3541 permil + R(14C) CO3-2 5.47129e-16 0.046529 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5445 permil + R(14C) CH4(aq) 5.39279e-16 0.045861 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.12033e-02 2.0619 permil + R(14C) Calcite 5.50878e-16 0.046848 pmc --------------------------------Isotope Alphas--------------------------------- @@ -25729,17 +25670,17 @@ Calcite 5.00e-04 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 -6.5503e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6843e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.218e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.9968e-12 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) 0.0062518 -5074.9 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ @@ -25747,43 +25688,43 @@ Alpha 14C Calcite/CO2(aq) 0.0062518 -5074.9 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.525e-05 6.506e-05 - [14C] 3.501e-18 3.491e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 3.195e-18 3.186e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.285 Adjusted to redox equilibrium + pe = -2.387 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.457e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.431e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 39 + Iterations = 57 (158 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.847e-17 - CH4 5.847e-17 5.856e-17 -16.233 -16.232 0.001 (0) +C(-4) 3.806e-16 + CH4 3.806e-16 3.812e-16 -15.420 -15.419 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -25791,8 +25732,8 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 @@ -25801,102 +25742,102 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.101e-08 6.111e-08 -7.215 -7.214 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.553e-13 - H2 2.776e-13 2.781e-13 -12.557 -12.556 0.001 (0) +H(0) 8.869e-13 + H2 4.435e-13 4.442e-13 -12.353 -12.352 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.271 -67.270 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.670 -69.669 0.001 (0) -[13C](-4) 6.486e-19 - [13C]H4 6.486e-19 6.496e-19 -18.188 -18.187 0.001 (0) -[13C](4) 6.525e-05 - H[13C]O3- 5.263e-05 4.815e-05 -4.279 -4.317 -0.039 (0) - [13C]O2 1.105e-05 1.106e-05 -4.957 -4.956 0.001 (0) + O2 0.000e+00 0.000e+00 -67.678 -67.677 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.077 -70.076 0.001 (0) +[13C](-4) 4.219e-18 + [13C]H4 4.219e-18 4.226e-18 -17.375 -17.374 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.050e-07 9.606e-08 -6.979 -7.017 -0.039 (0) - H[13C]O2[18O]- 1.050e-07 9.606e-08 -6.979 -7.017 -0.039 (0) - H[13C]O[18O]O- 1.050e-07 9.606e-08 -6.979 -7.017 -0.039 (0) - Ca[13C]O3 6.101e-08 6.111e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.593e-08 4.601e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.130e-08 2.193e-08 -7.504 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.652e-10 3.658e-10 -9.437 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - H[13C][18O]2O- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.727 -9.882 -0.155 (0) -[14C](-4) 3.455e-32 - [14C]H4 3.455e-32 3.461e-32 -31.462 -31.461 0.001 (0) -[14C](4) 3.501e-18 - H[14C]O3- 2.828e-18 2.587e-18 -17.549 -17.587 -0.039 (0) - [14C]O2 5.885e-19 5.894e-19 -18.230 -18.230 0.001 (0) - CaH[14C]O3+ 5.972e-20 5.478e-20 -19.224 -19.261 -0.037 (0) - H[14C][18O]O2- 5.643e-21 5.162e-21 -20.249 -20.287 -0.039 (0) - H[14C]O2[18O]- 5.643e-21 5.162e-21 -20.249 -20.287 -0.039 (0) - H[14C]O[18O]O- 5.643e-21 5.162e-21 -20.249 -20.287 -0.039 (0) - Ca[14C]O3 3.274e-21 3.279e-21 -20.485 -20.484 0.001 (0) - [14C]O[18O] 2.447e-21 2.451e-21 -20.611 -20.611 0.001 (0) - [14C]O3-2 1.679e-21 1.177e-21 -20.775 -20.929 -0.155 (0) - CaH[14C]O[18O]O+ 1.192e-22 1.093e-22 -21.924 -21.961 -0.037 (0) - CaH[14C]O2[18O]+ 1.192e-22 1.093e-22 -21.924 -21.961 -0.037 (0) - CaH[14C][18O]O2+ 1.192e-22 1.093e-22 -21.924 -21.961 -0.037 (0) - Ca[14C]O2[18O] 1.960e-23 1.963e-23 -22.708 -22.707 0.001 (0) - H[14C]O[18O]2- 1.126e-23 1.030e-23 -22.949 -22.987 -0.039 (0) - H[14C][18O]O[18O]- 1.126e-23 1.030e-23 -22.949 -22.987 -0.039 (0) - H[14C][18O]2O- 1.126e-23 1.030e-23 -22.949 -22.987 -0.039 (0) - [14C]O2[18O]-2 1.005e-23 7.042e-24 -22.998 -23.152 -0.155 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.053e-31 + [14C]H4 2.053e-31 2.056e-31 -30.688 -30.687 0.001 (0) +[14C](4) 3.195e-18 + H[14C]O3- 2.581e-18 2.361e-18 -17.588 -17.627 -0.039 (0) + [14C]O2 5.370e-19 5.379e-19 -18.270 -18.269 0.001 (0) + CaH[14C]O3+ 5.450e-20 4.999e-20 -19.264 -19.301 -0.037 (0) + H[14C]O2[18O]- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) + H[14C]O[18O]O- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) + H[14C][18O]O2- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) + Ca[14C]O3 2.988e-21 2.992e-21 -20.525 -20.524 0.001 (0) + [14C]O[18O] 2.233e-21 2.237e-21 -20.651 -20.650 0.001 (0) + [14C]O3-2 1.533e-21 1.074e-21 -20.815 -20.969 -0.155 (0) + CaH[14C]O2[18O]+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0) + CaH[14C]O[18O]O+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0) + CaH[14C][18O]O2+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0) + Ca[14C]O2[18O] 1.788e-23 1.791e-23 -22.748 -22.747 0.001 (0) + H[14C]O[18O]2- 1.027e-23 9.399e-24 -22.988 -23.027 -0.039 (0) + H[14C][18O]2O- 1.027e-23 9.399e-24 -22.988 -23.027 -0.039 (0) + H[14C][18O]O[18O]- 1.027e-23 9.399e-24 -22.988 -23.027 -0.039 (0) + [14C]O2[18O]-2 9.173e-24 6.426e-24 -23.037 -23.192 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.670 -69.669 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.671 -72.670 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.077 -70.076 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -73.078 -73.077 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) -15.33 -18.19 -2.86 [13C]H4 + [13C]H4(g) -14.51 -17.37 -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) -28.60 -31.46 -2.86 [14C]H4 - [14C]O2(g) -16.76 -18.23 -1.47 [14C]O2 - [14C]O[18O](g) -19.14 -20.93 -1.79 [14C]O[18O] - [18O]2(g) -70.38 -72.67 -2.29 [18O]2 + [14C][18O]2(g) -22.17 -23.67 -1.50 [14C][18O]2 + [14C]H4(g) -27.83 -30.69 -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) -70.79 -73.08 -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) -20.12 -12.44 7.69 Ca[14C]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) -13.37 -16.23 -2.86 CH4 + CH4(g) -12.56 -15.42 -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) -9.41 -12.56 -3.15 H2 + H2(g) -9.20 -12.35 -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) -64.38 -67.27 -2.89 O2 - O[18O](g) -67.08 -69.97 -2.89 O[18O] + O2(g) -64.78 -67.68 -2.89 O2 + O[18O](g) -67.48 -70.38 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25963,38 +25904,38 @@ Calcite 5.00e-04 CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 - Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.79e-05 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.53e-11 - Ca[14C]O3(s) 2.73e-19 2.73e-19 5.47e-16 - Ca[14C]O2[18O](s) 1.68e-21 1.68e-21 3.37e-18 - Ca[14C]O[18O]2(s) 3.45e-24 3.45e-24 6.91e-21 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.49e-19 2.49e-19 4.99e-16 + Ca[14C]O2[18O](s) 1.54e-21 1.54e-21 3.07e-18 + Ca[14C]O[18O]2(s) 3.15e-24 3.15e-24 6.30e-21 + Ca[14C][18O]3(s) 2.16e-27 1.16e-27 4.31e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9837 permil - R(13C) 1.11721e-02 -0.72027 permil - R(14C) 5.52295e-16 0.046968 pmc - R(18O) H2O(l) 1.99520e-03 -4.9852 permil - R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) 1.99521e-03 -4.9833 permil + R(13C) 1.11646e-02 -1.3971 permil + R(14C) 5.03991e-16 0.042861 pmc + R(18O) H2O(l) 1.99520e-03 -4.9848 permil + R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil - R(13C) CO2(aq) 1.10922e-02 -7.8717 permil - R(14C) CO2(aq) 5.44412e-16 0.046298 pmc + R(13C) CO2(aq) 1.10847e-02 -8.5437 permil + R(14C) CO2(aq) 4.96798e-16 0.042249 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil - R(18O) HCO3- 1.99520e-03 -4.9852 permil - R(13C) HCO3- 1.11887e-02 0.75971 permil - R(14C) HCO3- 5.53926e-16 0.047107 pmc - R(18O) CO3-2 1.99520e-03 -4.9852 permil - R(13C) CO3-2 1.11726e-02 -0.67647 permil - R(14C) CO3-2 5.52337e-16 0.046972 pmc - R(13C) CH4(aq) 1.10922e-02 -7.8717 permil - R(14C) CH4(aq) 5.44412e-16 0.046298 pmc - R(18O) Calcite 2.05265e-03 23.661 permil - R(13C) Calcite 1.12109e-02 2.7419 permil - R(14C) Calcite 5.56123e-16 0.047294 pmc + R(18O) HCO3- 1.99520e-03 -4.9848 permil + R(13C) HCO3- 1.11811e-02 0.081866 permil + R(14C) HCO3- 5.05480e-16 0.042987 pmc + R(18O) CO3-2 1.99520e-03 -4.9848 permil + R(13C) CO3-2 1.11651e-02 -1.3533 permil + R(14C) CO3-2 5.04030e-16 0.042864 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5437 permil + R(14C) CH4(aq) 4.96798e-16 0.042249 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.12033e-02 2.0627 permil + R(14C) Calcite 5.07484e-16 0.043158 pmc --------------------------------Isotope Alphas--------------------------------- @@ -26005,14 +25946,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 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 -1.6673e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6285e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.2101e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.996e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1324e-11 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 @@ -26023,36 +25964,36 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.524e-05 6.505e-05 - [14C] 3.225e-18 3.216e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 2.943e-18 2.935e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.270 Adjusted to redox equilibrium + pe = -2.397 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.457e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.431e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Iterations = 89 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.447e-17 - CH4 4.447e-17 4.454e-17 -16.352 -16.351 0.001 (0) +C(-4) 4.625e-16 + CH4 4.625e-16 4.633e-16 -15.335 -15.334 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -26064,11 +26005,11 @@ C(4) 5.840e-03 CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 @@ -26077,102 +26018,102 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.101e-08 6.111e-08 -7.215 -7.214 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.185e-13 - H2 2.593e-13 2.597e-13 -12.586 -12.586 0.001 (0) +H(0) 9.312e-13 + H2 4.656e-13 4.664e-13 -12.332 -12.331 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.211 -67.211 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.610 -69.610 0.001 (0) -[13C](-4) 4.932e-19 - [13C]H4 4.932e-19 4.941e-19 -18.307 -18.306 0.001 (0) -[13C](4) 6.524e-05 - H[13C]O3- 5.262e-05 4.814e-05 -4.279 -4.317 -0.039 (0) - [13C]O2 1.105e-05 1.106e-05 -4.957 -4.956 0.001 (0) + O2 0.000e+00 0.000e+00 -67.720 -67.719 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.119 -70.118 0.001 (0) +[13C](-4) 5.127e-18 + [13C]H4 5.127e-18 5.135e-18 -17.290 -17.289 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.050e-07 9.606e-08 -6.979 -7.017 -0.039 (0) - H[13C]O[18O]O- 1.050e-07 9.606e-08 -6.979 -7.017 -0.039 (0) - H[13C][18O]O2- 1.050e-07 9.606e-08 -6.979 -7.017 -0.039 (0) - Ca[13C]O3 6.101e-08 6.111e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.593e-08 4.601e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.130e-08 2.192e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.652e-10 3.658e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - H[13C][18O]2O- 2.095e-10 1.917e-10 -9.679 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.727 -9.882 -0.155 (0) -[14C](-4) 2.421e-32 - [14C]H4 2.421e-32 2.425e-32 -31.616 -31.615 0.001 (0) -[14C](4) 3.225e-18 - H[14C]O3- 2.605e-18 2.384e-18 -17.584 -17.623 -0.039 (0) - [14C]O2 5.421e-19 5.430e-19 -18.266 -18.265 0.001 (0) - CaH[14C]O3+ 5.502e-20 5.047e-20 -19.260 -19.297 -0.037 (0) - H[14C][18O]O2- 5.198e-21 4.756e-21 -20.284 -20.323 -0.039 (0) - H[14C]O2[18O]- 5.198e-21 4.756e-21 -20.284 -20.323 -0.039 (0) - H[14C]O[18O]O- 5.198e-21 4.756e-21 -20.284 -20.323 -0.039 (0) - Ca[14C]O3 3.016e-21 3.021e-21 -20.521 -20.520 0.001 (0) - [14C]O[18O] 2.254e-21 2.258e-21 -20.647 -20.646 0.001 (0) - [14C]O3-2 1.547e-21 1.084e-21 -20.810 -20.965 -0.155 (0) - CaH[14C]O[18O]O+ 1.098e-22 1.007e-22 -21.960 -21.997 -0.037 (0) - CaH[14C]O2[18O]+ 1.098e-22 1.007e-22 -21.960 -21.997 -0.037 (0) - CaH[14C][18O]O2+ 1.098e-22 1.007e-22 -21.960 -21.997 -0.037 (0) - Ca[14C]O2[18O] 1.805e-23 1.808e-23 -22.743 -22.743 0.001 (0) - H[14C][18O]O[18O]- 1.037e-23 9.488e-24 -22.984 -23.023 -0.039 (0) - H[14C][18O]2O- 1.037e-23 9.488e-24 -22.984 -23.023 -0.039 (0) - H[14C]O[18O]2- 1.037e-23 9.488e-24 -22.984 -23.023 -0.039 (0) - [14C]O2[18O]-2 9.261e-24 6.488e-24 -23.033 -23.188 -0.155 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.298e-31 + [14C]H4 2.298e-31 2.302e-31 -30.639 -30.638 0.001 (0) +[14C](4) 2.943e-18 + H[14C]O3- 2.377e-18 2.175e-18 -17.624 -17.663 -0.039 (0) + [14C]O2 4.947e-19 4.955e-19 -18.306 -18.305 0.001 (0) + CaH[14C]O3+ 5.020e-20 4.605e-20 -19.299 -19.337 -0.037 (0) + H[14C]O2[18O]- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) + H[14C]O[18O]O- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) + H[14C][18O]O2- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) + Ca[14C]O3 2.752e-21 2.757e-21 -20.560 -20.560 0.001 (0) + [14C]O[18O] 2.057e-21 2.061e-21 -20.687 -20.686 0.001 (0) + [14C]O3-2 1.412e-21 9.891e-22 -20.850 -21.005 -0.155 (0) + CaH[14C]O2[18O]+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0) + CaH[14C]O[18O]O+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0) + CaH[14C][18O]O2+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0) + Ca[14C]O2[18O] 1.647e-23 1.650e-23 -22.783 -22.782 0.001 (0) + H[14C]O[18O]2- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0) + H[14C][18O]2O- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0) + H[14C][18O]O[18O]- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0) + [14C]O2[18O]-2 8.451e-24 5.920e-24 -23.073 -23.228 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.610 -69.610 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.611 -72.611 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.119 -70.118 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -73.120 -73.119 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) -15.45 -18.31 -2.86 [13C]H4 + [13C]H4(g) -14.43 -17.29 -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) -22.16 -23.67 -1.50 [14C][18O]2 - [14C]H4(g) -28.76 -31.62 -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) -70.32 -72.61 -2.29 [18O]2 + [14C][18O]2(g) -22.20 -23.70 -1.50 [14C][18O]2 + [14C]H4(g) -27.78 -30.64 -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) -70.83 -73.12 -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) -23.33 -15.17 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.47 -9.77 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.26 -7.07 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.16 -12.47 7.69 Ca[14C]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) -13.49 -16.35 -2.86 CH4 + CH4(g) -12.47 -15.33 -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) -9.44 -12.59 -3.15 H2 + H2(g) -9.18 -12.33 -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) -64.32 -67.21 -2.89 O2 - O[18O](g) -67.02 -69.91 -2.89 O[18O] + O2(g) -64.83 -67.72 -2.89 O2 + O[18O](g) -67.53 -70.42 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -26196,6 +26137,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 100. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -26241,36 +26188,36 @@ Calcite 5.00e-04 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.53e-11 - Ca[14C]O3(s) 2.52e-19 2.52e-19 5.04e-16 - Ca[14C]O2[18O](s) 1.55e-21 1.55e-21 3.10e-18 - Ca[14C]O[18O]2(s) 3.18e-24 3.18e-24 6.36e-21 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.30e-19 2.30e-19 4.59e-16 + Ca[14C]O2[18O](s) 1.41e-21 1.41e-21 2.83e-18 + Ca[14C]O[18O]2(s) 2.90e-24 2.90e-24 5.81e-21 + Ca[14C][18O]3(s) 1.99e-27 9.87e-28 3.97e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9835 permil - R(13C) 1.11716e-02 -0.77269 permil - R(14C) 5.08789e-16 0.043269 pmc - R(18O) H2O(l) 1.99520e-03 -4.985 permil - R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) 1.99521e-03 -4.9832 permil + R(13C) 1.11646e-02 -1.3964 permil + R(14C) 4.64291e-16 0.039484 pmc + R(18O) H2O(l) 1.99520e-03 -4.9847 permil + R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil - R(13C) CO2(aq) 1.10916e-02 -7.9237 permil - R(14C) CO2(aq) 5.01527e-16 0.042651 pmc - R(18O) CO2(aq) 2.07917e-03 36.889 permil - R(18O) HCO3- 1.99520e-03 -4.985 permil - R(13C) HCO3- 1.11881e-02 0.7072 permil - R(14C) HCO3- 5.10292e-16 0.043396 pmc - R(18O) CO3-2 1.99520e-03 -4.985 permil - R(13C) CO3-2 1.11721e-02 -0.7289 permil - R(14C) CO3-2 5.08828e-16 0.043272 pmc - R(13C) CH4(aq) 1.10916e-02 -7.9237 permil - R(14C) CH4(aq) 5.01527e-16 0.042651 pmc - R(18O) Calcite 2.05265e-03 23.661 permil - R(13C) Calcite 1.12103e-02 2.6893 permil - R(14C) Calcite 5.12315e-16 0.043568 pmc + R(13C) CO2(aq) 1.10847e-02 -8.543 permil + R(14C) CO2(aq) 4.57664e-16 0.038921 pmc + R(18O) CO2(aq) 2.07917e-03 36.89 permil + R(18O) HCO3- 1.99520e-03 -4.9847 permil + R(13C) HCO3- 1.11811e-02 0.082589 permil + R(14C) HCO3- 4.65662e-16 0.039601 pmc + R(18O) CO3-2 1.99520e-03 -4.9847 permil + R(13C) CO3-2 1.11651e-02 -1.3526 permil + R(14C) CO3-2 4.64327e-16 0.039487 pmc + R(13C) CH4(aq) 1.10847e-02 -8.543 permil + R(14C) CH4(aq) 4.57664e-16 0.038921 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.12033e-02 2.0634 permil + R(14C) Calcite 4.67509e-16 0.039758 pmc --------------------------------Isotope Alphas--------------------------------- @@ -26281,14 +26228,14 @@ Calcite 5.00e-04 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-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 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 -1.6178e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6439e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.7319e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.6431e-11 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 @@ -26299,43 +26246,43 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.524e-05 6.505e-05 - [14C] 2.971e-18 2.963e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 2.711e-18 2.703e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.299 Adjusted to redox equilibrium + pe = -2.397 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.457e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.431e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Iterations = 149 (250 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.536e-17 - CH4 7.536e-17 7.548e-17 -16.123 -16.122 0.001 (0) +C(-4) 4.613e-16 + CH4 4.613e-16 4.621e-16 -15.336 -15.335 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -26343,8 +26290,8 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 @@ -26353,102 +26300,102 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.100e-08 6.110e-08 -7.215 -7.214 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.916e-13 - H2 2.958e-13 2.963e-13 -12.529 -12.528 0.001 (0) +H(0) 9.306e-13 + H2 4.653e-13 4.661e-13 -12.332 -12.332 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.326 -67.325 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.725 -69.724 0.001 (0) -[13C](-4) 8.358e-19 - [13C]H4 8.358e-19 8.372e-19 -18.078 -18.077 0.001 (0) -[13C](4) 6.524e-05 - H[13C]O3- 5.262e-05 4.814e-05 -4.279 -4.317 -0.039 (0) + O2 0.000e+00 0.000e+00 -67.719 -67.719 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.118 -70.118 0.001 (0) +[13C](-4) 5.114e-18 + [13C]H4 5.114e-18 5.122e-18 -17.291 -17.291 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.050e-07 9.605e-08 -6.979 -7.017 -0.039 (0) - H[13C][18O]O2- 1.050e-07 9.605e-08 -6.979 -7.017 -0.039 (0) - H[13C]O2[18O]- 1.050e-07 9.605e-08 -6.979 -7.017 -0.039 (0) - Ca[13C]O3 6.100e-08 6.110e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.593e-08 4.600e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.129e-08 2.192e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.651e-10 3.657e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.095e-10 1.916e-10 -9.679 -9.717 -0.039 (0) - H[13C]O[18O]2- 2.095e-10 1.916e-10 -9.679 -9.717 -0.039 (0) - H[13C][18O]2O- 2.095e-10 1.916e-10 -9.679 -9.717 -0.039 (0) - [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.727 -9.882 -0.155 (0) -[14C](-4) 3.779e-32 - [14C]H4 3.779e-32 3.786e-32 -31.423 -31.422 0.001 (0) -[14C](4) 2.971e-18 - H[14C]O3- 2.400e-18 2.196e-18 -17.620 -17.658 -0.039 (0) - [14C]O2 4.994e-19 5.002e-19 -18.302 -18.301 0.001 (0) - CaH[14C]O3+ 5.068e-20 4.649e-20 -19.295 -19.333 -0.037 (0) - H[14C][18O]O2- 4.789e-21 4.381e-21 -20.320 -20.358 -0.039 (0) - H[14C]O2[18O]- 4.789e-21 4.381e-21 -20.320 -20.358 -0.039 (0) - H[14C]O[18O]O- 4.789e-21 4.381e-21 -20.320 -20.358 -0.039 (0) - Ca[14C]O3 2.778e-21 2.783e-21 -20.556 -20.555 0.001 (0) - [14C]O[18O] 2.077e-21 2.080e-21 -20.683 -20.682 0.001 (0) - [14C]O3-2 1.425e-21 9.985e-22 -20.846 -21.001 -0.155 (0) - CaH[14C]O[18O]O+ 1.011e-22 9.276e-23 -21.995 -22.033 -0.037 (0) - CaH[14C]O2[18O]+ 1.011e-22 9.276e-23 -21.995 -22.033 -0.037 (0) - CaH[14C][18O]O2+ 1.011e-22 9.276e-23 -21.995 -22.033 -0.037 (0) - Ca[14C]O2[18O] 1.663e-23 1.666e-23 -22.779 -22.778 0.001 (0) - H[14C][18O]2O- 9.554e-24 8.741e-24 -23.020 -23.058 -0.039 (0) - H[14C]O[18O]2- 9.554e-24 8.741e-24 -23.020 -23.058 -0.039 (0) - H[14C][18O]O[18O]- 9.554e-24 8.741e-24 -23.020 -23.058 -0.039 (0) - [14C]O2[18O]-2 8.531e-24 5.977e-24 -23.069 -23.224 -0.155 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.111e-31 + [14C]H4 2.111e-31 2.115e-31 -30.675 -30.675 0.001 (0) +[14C](4) 2.711e-18 + H[14C]O3- 2.190e-18 2.004e-18 -17.660 -17.698 -0.039 (0) + [14C]O2 4.557e-19 4.565e-19 -18.341 -18.341 0.001 (0) + CaH[14C]O3+ 4.625e-20 4.243e-20 -19.335 -19.372 -0.037 (0) + H[14C]O2[18O]- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) + H[14C]O[18O]O- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) + H[14C][18O]O2- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) + Ca[14C]O3 2.535e-21 2.540e-21 -20.596 -20.595 0.001 (0) + [14C]O[18O] 1.895e-21 1.898e-21 -20.722 -20.722 0.001 (0) + [14C]O3-2 1.301e-21 9.112e-22 -20.886 -21.040 -0.155 (0) + CaH[14C]O2[18O]+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0) + CaH[14C]O[18O]O+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0) + CaH[14C][18O]O2+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0) + Ca[14C]O2[18O] 1.518e-23 1.520e-23 -22.819 -22.818 0.001 (0) + H[14C]O[18O]2- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0) + H[14C][18O]2O- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0) + H[14C][18O]O[18O]- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0) + [14C]O2[18O]-2 7.785e-24 5.454e-24 -23.109 -23.263 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.725 -69.724 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.726 -72.725 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.118 -70.118 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -73.119 -73.119 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) -15.22 -18.08 -2.86 [13C]H4 + [13C]H4(g) -14.43 -17.29 -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) -22.20 -23.70 -1.50 [14C][18O]2 - [14C]H4(g) -28.56 -31.42 -2.86 [14C]H4 - [14C]O2(g) -16.83 -18.30 -1.47 [14C]O2 - [14C]O[18O](g) -19.21 -21.00 -1.79 [14C]O[18O] - [18O]2(g) -70.43 -72.73 -2.29 [18O]2 + [14C][18O]2(g) -22.24 -23.74 -1.50 [14C][18O]2 + [14C]H4(g) -27.81 -30.67 -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) -70.83 -73.12 -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) -23.36 -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 + 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) -13.26 -16.12 -2.86 CH4 + CH4(g) -12.48 -15.34 -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) -9.38 -12.53 -3.15 H2 + H2(g) -9.18 -12.33 -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) -64.43 -67.33 -2.89 O2 - O[18O](g) -67.13 -70.03 -2.89 O[18O] + O2(g) -64.83 -67.72 -2.89 O2 + O[18O](g) -67.53 -70.42 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -26523,36 +26470,36 @@ Calcite 5.00e-04 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.53e-11 - Ca[14C]O3(s) 2.32e-19 2.32e-19 4.64e-16 - Ca[14C]O2[18O](s) 1.43e-21 1.43e-21 2.86e-18 - Ca[14C]O[18O]2(s) 2.93e-24 2.93e-24 5.86e-21 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.12e-19 2.12e-19 4.23e-16 + Ca[14C]O2[18O](s) 1.30e-21 1.30e-21 2.61e-18 + Ca[14C]O[18O]2(s) 2.68e-24 2.67e-24 5.35e-21 + Ca[14C][18O]3(s) 1.83e-27 8.30e-28 3.66e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9834 permil - R(13C) 1.11710e-02 -0.821 permil - R(14C) 4.68710e-16 0.03986 pmc - R(18O) H2O(l) 1.99520e-03 -4.9849 permil + R(18O) 1.99521e-03 -4.9831 permil + R(13C) 1.11646e-02 -1.3957 permil + R(14C) 4.27718e-16 0.036374 pmc + R(18O) H2O(l) 1.99520e-03 -4.9846 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil - R(13C) CO2(aq) 1.10911e-02 -7.9717 permil - R(14C) CO2(aq) 4.62021e-16 0.039291 pmc - R(18O) CO2(aq) 2.07917e-03 36.889 permil - R(18O) HCO3- 1.99520e-03 -4.9849 permil - R(13C) HCO3- 1.11876e-02 0.65883 permil - R(14C) HCO3- 4.70095e-16 0.039978 pmc - R(18O) CO3-2 1.99520e-03 -4.9849 permil - R(13C) CO3-2 1.11715e-02 -0.77721 permil - R(14C) CO3-2 4.68746e-16 0.039863 pmc - R(13C) CH4(aq) 1.10911e-02 -7.9717 permil - R(14C) CH4(aq) 4.62021e-16 0.039291 pmc + R(13C) CO2(aq) 1.10847e-02 -8.5423 permil + R(14C) CO2(aq) 4.21613e-16 0.035855 pmc + R(18O) CO2(aq) 2.07917e-03 36.89 permil + R(18O) HCO3- 1.99520e-03 -4.9846 permil + R(13C) HCO3- 1.11811e-02 0.083255 permil + R(14C) HCO3- 4.28981e-16 0.036481 pmc + R(18O) CO3-2 1.99520e-03 -4.9846 permil + R(13C) CO3-2 1.11651e-02 -1.352 permil + R(14C) CO3-2 4.27751e-16 0.036377 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5423 permil + R(14C) CH4(aq) 4.21613e-16 0.035855 pmc R(18O) Calcite 2.05265e-03 23.662 permil - R(13C) Calcite 1.12097e-02 2.6408 permil - R(14C) Calcite 4.71959e-16 0.040136 pmc + R(13C) Calcite 1.12033e-02 2.0641 permil + R(14C) Calcite 4.30682e-16 0.036626 pmc --------------------------------Isotope Alphas--------------------------------- @@ -26563,14 +26510,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 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 -1.7472e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6328e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-12 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 @@ -26581,52 +26528,52 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.524e-05 6.505e-05 - [14C] 2.737e-18 2.729e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 2.498e-18 2.490e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.314 Adjusted to redox equilibrium + pe = -2.411 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.457e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.431e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 36 (137 overall) + Iterations = 96 (197 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.943e-17 - CH4 9.943e-17 9.959e-17 -16.003 -16.002 0.001 (0) +C(-4) 5.956e-16 + CH4 5.956e-16 5.966e-16 -15.225 -15.224 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 @@ -26635,102 +26582,102 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.100e-08 6.110e-08 -7.215 -7.214 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.341e-13 - H2 3.170e-13 3.176e-13 -12.499 -12.498 0.001 (0) +H(0) 9.920e-13 + H2 4.960e-13 4.968e-13 -12.305 -12.304 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.386 -67.385 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.785 -69.784 0.001 (0) -[13C](-4) 1.103e-18 - [13C]H4 1.103e-18 1.105e-18 -17.958 -17.957 0.001 (0) -[13C](4) 6.524e-05 - H[13C]O3- 5.262e-05 4.814e-05 -4.279 -4.317 -0.039 (0) + O2 0.000e+00 0.000e+00 -67.775 -67.774 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.174 -70.173 0.001 (0) +[13C](-4) 6.602e-18 + [13C]H4 6.602e-18 6.613e-18 -17.180 -17.180 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.050e-07 9.605e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.050e-07 9.605e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.050e-07 9.605e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.100e-08 6.110e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.593e-08 4.600e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.129e-08 2.192e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.651e-10 3.657e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.095e-10 1.916e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.095e-10 1.916e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.095e-10 1.916e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.727 -9.882 -0.155 (0) -[14C](-4) 4.594e-32 - [14C]H4 4.594e-32 4.601e-32 -31.338 -31.337 0.001 (0) -[14C](4) 2.737e-18 - H[14C]O3- 2.211e-18 2.023e-18 -17.655 -17.694 -0.039 (0) - [14C]O2 4.601e-19 4.608e-19 -18.337 -18.336 0.001 (0) - CaH[14C]O3+ 4.669e-20 4.283e-20 -19.331 -19.368 -0.037 (0) - H[14C][18O]O2- 4.411e-21 4.036e-21 -20.355 -20.394 -0.039 (0) - H[14C]O2[18O]- 4.411e-21 4.036e-21 -20.355 -20.394 -0.039 (0) - H[14C]O[18O]O- 4.411e-21 4.036e-21 -20.355 -20.394 -0.039 (0) - Ca[14C]O3 2.560e-21 2.564e-21 -20.592 -20.591 0.001 (0) - [14C]O[18O] 1.913e-21 1.916e-21 -20.718 -20.718 0.001 (0) - [14C]O3-2 1.313e-21 9.198e-22 -20.882 -21.036 -0.155 (0) - CaH[14C]O[18O]O+ 9.316e-23 8.545e-23 -22.031 -22.068 -0.037 (0) - CaH[14C]O2[18O]+ 9.316e-23 8.545e-23 -22.031 -22.068 -0.037 (0) - CaH[14C][18O]O2+ 9.316e-23 8.545e-23 -22.031 -22.068 -0.037 (0) - Ca[14C]O2[18O] 1.532e-23 1.535e-23 -22.815 -22.814 0.001 (0) - H[14C]O[18O]2- 8.802e-24 8.052e-24 -23.055 -23.094 -0.039 (0) - H[14C][18O]O[18O]- 8.802e-24 8.052e-24 -23.055 -23.094 -0.039 (0) - H[14C][18O]2O- 8.802e-24 8.052e-24 -23.055 -23.094 -0.039 (0) - [14C]O2[18O]-2 7.859e-24 5.506e-24 -23.105 -23.259 -0.155 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.511e-31 + [14C]H4 2.511e-31 2.515e-31 -30.600 -30.599 0.001 (0) +[14C](4) 2.498e-18 + H[14C]O3- 2.018e-18 1.846e-18 -17.695 -17.734 -0.039 (0) + [14C]O2 4.198e-19 4.205e-19 -18.377 -18.376 0.001 (0) + CaH[14C]O3+ 4.261e-20 3.908e-20 -19.371 -19.408 -0.037 (0) + H[14C]O2[18O]- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) + H[14C]O[18O]O- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) + H[14C][18O]O2- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) + Ca[14C]O3 2.336e-21 2.340e-21 -20.632 -20.631 0.001 (0) + [14C]O[18O] 1.746e-21 1.749e-21 -20.758 -20.757 0.001 (0) + [14C]O3-2 1.198e-21 8.394e-22 -20.921 -21.076 -0.155 (0) + CaH[14C]O2[18O]+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0) + CaH[14C]O[18O]O+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0) + CaH[14C][18O]O2+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0) + Ca[14C]O2[18O] 1.398e-23 1.400e-23 -22.854 -22.854 0.001 (0) + H[14C]O[18O]2- 8.032e-24 7.348e-24 -23.095 -23.134 -0.039 (0) + H[14C][18O]2O- 8.032e-24 7.348e-24 -23.095 -23.134 -0.039 (0) + H[14C][18O]O[18O]- 8.032e-24 7.348e-24 -23.095 -23.134 -0.039 (0) + [14C]O2[18O]-2 7.172e-24 5.024e-24 -23.144 -23.299 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.785 -69.784 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.786 -72.785 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.174 -70.173 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -73.175 -73.174 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) -15.10 -17.96 -2.86 [13C]H4 + [13C]H4(g) -14.32 -17.18 -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) -22.23 -23.74 -1.50 [14C][18O]2 - [14C]H4(g) -28.48 -31.34 -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) -70.50 -72.79 -2.29 [18O]2 + [14C][18O]2(g) -22.27 -23.78 -1.50 [14C][18O]2 + [14C]H4(g) -27.74 -30.60 -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) -70.88 -73.17 -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 -15.24 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.54 -9.84 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.33 -7.14 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.23 -12.54 7.69 Ca[14C]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) -13.14 -16.00 -2.86 CH4 + CH4(g) -12.36 -15.22 -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) -9.35 -12.50 -3.15 H2 + H2(g) -9.15 -12.30 -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) -64.49 -67.39 -2.89 O2 - O[18O](g) -67.19 -70.09 -2.89 O[18O] + O2(g) -64.88 -67.77 -2.89 O2 + O[18O](g) -67.58 -70.47 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -26754,6 +26701,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 102. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -26799,36 +26752,36 @@ Calcite 5.00e-04 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.53e-11 - Ca[14C]O3(s) 2.14e-19 2.14e-19 4.28e-16 - Ca[14C]O2[18O](s) 1.01e-27 1.01e-29 2.02e-24 - Ca[14C]O[18O]2(s) 1.01e-27 1.01e-29 2.02e-24 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.95e-19 1.95e-19 3.90e-16 + Ca[14C]O2[18O](s) 1.20e-21 1.20e-21 2.40e-18 + Ca[14C]O[18O]2(s) 2.46e-24 2.46e-24 4.93e-21 + Ca[14C][18O]3(s) 1.69e-27 6.86e-28 3.37e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9832 permil - R(13C) 1.11705e-02 -0.86551 permil - R(14C) 4.31997e-16 0.036738 pmc - R(18O) H2O(l) 1.99520e-03 -4.9848 permil + R(18O) 1.99521e-03 -4.9829 permil + R(13C) 1.11646e-02 -1.3951 permil + R(14C) 3.94025e-16 0.033509 pmc + R(18O) H2O(l) 1.99521e-03 -4.9844 permil R(18O) OH- 1.92124e-03 -41.872 permil - R(18O) H3O+ 2.04134e-03 18.023 permil - R(13C) CO2(aq) 1.10906e-02 -8.0159 permil - R(14C) CO2(aq) 4.25832e-16 0.036214 pmc - R(18O) CO2(aq) 2.07917e-03 36.889 permil - R(18O) HCO3- 1.99520e-03 -4.9848 permil - R(13C) HCO3- 1.11871e-02 0.61425 permil - R(14C) HCO3- 4.33273e-16 0.036846 pmc - R(18O) CO3-2 1.99520e-03 -4.9848 permil - R(13C) CO3-2 1.11710e-02 -0.82172 permil - R(14C) CO3-2 4.32031e-16 0.036741 pmc - R(13C) CH4(aq) 1.10906e-02 -8.0159 permil - R(14C) CH4(aq) 4.25832e-16 0.036214 pmc + R(18O) H3O+ 2.04134e-03 18.024 permil + R(13C) CO2(aq) 1.10847e-02 -8.5417 permil + R(14C) CO2(aq) 3.88402e-16 0.033031 pmc + R(18O) CO2(aq) 2.07917e-03 36.89 permil + R(18O) HCO3- 1.99521e-03 -4.9844 permil + R(13C) HCO3- 1.11811e-02 0.083868 permil + R(14C) HCO3- 3.95189e-16 0.033608 pmc + R(18O) CO3-2 1.99521e-03 -4.9844 permil + R(13C) CO3-2 1.11651e-02 -1.3513 permil + R(14C) CO3-2 3.94056e-16 0.033511 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5417 permil + R(14C) CH4(aq) 3.88402e-16 0.033031 pmc R(18O) Calcite 2.05265e-03 23.662 permil - R(13C) Calcite 1.12092e-02 2.5961 permil - R(14C) Calcite 4.32324e-16 0.036766 pmc + R(13C) Calcite 1.12033e-02 2.0647 permil + R(14C) Calcite 3.96756e-16 0.033741 pmc --------------------------------Isotope Alphas--------------------------------- @@ -26839,17 +26792,17 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 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 -1.6754e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7261e-09 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 -1.0769e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.3101e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.4369e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 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) 1.0152 15.13 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ @@ -26857,36 +26810,36 @@ Alpha 14C Calcite/CO2(aq) 1.0152 15.13 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.523e-05 6.504e-05 - [14C] 2.523e-18 2.515e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 2.301e-18 2.294e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.319 Adjusted to redox equilibrium + pe = -2.436 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.457e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.431e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 41 + Iterations = 160 (261 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.099e-16 - CH4 1.099e-16 1.101e-16 -15.959 -15.958 0.001 (0) +C(-4) 9.393e-16 + CH4 9.393e-16 9.409e-16 -15.027 -15.026 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -26901,8 +26854,8 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 @@ -26911,102 +26864,102 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.100e-08 6.110e-08 -7.215 -7.214 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.502e-13 - H2 3.251e-13 3.256e-13 -12.488 -12.487 0.001 (0) +H(0) 1.112e-12 + H2 5.558e-13 5.567e-13 -12.255 -12.254 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.408 -67.407 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.807 -69.806 0.001 (0) -[13C](-4) 1.219e-18 - [13C]H4 1.219e-18 1.221e-18 -17.914 -17.913 0.001 (0) -[13C](4) 6.523e-05 - H[13C]O3- 5.262e-05 4.814e-05 -4.279 -4.318 -0.039 (0) + O2 0.000e+00 0.000e+00 -67.874 -67.873 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.273 -70.272 0.001 (0) +[13C](-4) 1.041e-17 + [13C]H4 1.041e-17 1.043e-17 -16.982 -16.982 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.050e-07 9.604e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.050e-07 9.604e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.050e-07 9.604e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.100e-08 6.110e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.592e-08 4.600e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.129e-08 2.192e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.651e-10 3.657e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.095e-10 1.916e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.095e-10 1.916e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.095e-10 1.916e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.727 -9.882 -0.155 (0) -[14C](-4) 4.681e-32 - [14C]H4 4.681e-32 4.689e-32 -31.330 -31.329 0.001 (0) -[14C](4) 2.523e-18 - H[14C]O3- 2.038e-18 1.864e-18 -17.691 -17.729 -0.039 (0) - [14C]O2 4.240e-19 4.247e-19 -18.373 -18.372 0.001 (0) - CaH[14C]O3+ 4.303e-20 3.948e-20 -19.366 -19.404 -0.037 (0) - H[14C][18O]O2- 4.066e-21 3.720e-21 -20.391 -20.429 -0.039 (0) - H[14C]O2[18O]- 4.066e-21 3.720e-21 -20.391 -20.429 -0.039 (0) - H[14C]O[18O]O- 4.066e-21 3.720e-21 -20.391 -20.429 -0.039 (0) - Ca[14C]O3 2.359e-21 2.363e-21 -20.627 -20.627 0.001 (0) - [14C]O[18O] 1.763e-21 1.766e-21 -20.754 -20.753 0.001 (0) - [14C]O3-2 1.210e-21 8.478e-22 -20.917 -21.072 -0.155 (0) - CaH[14C]O[18O]O+ 8.586e-23 7.876e-23 -22.066 -22.104 -0.037 (0) - CaH[14C]O2[18O]+ 8.586e-23 7.876e-23 -22.066 -22.104 -0.037 (0) - CaH[14C][18O]O2+ 8.586e-23 7.876e-23 -22.066 -22.104 -0.037 (0) - Ca[14C]O2[18O] 1.412e-23 1.414e-23 -22.850 -22.849 0.001 (0) - H[14C][18O]O[18O]- 8.112e-24 7.422e-24 -23.091 -23.129 -0.039 (0) - H[14C][18O]2O- 8.112e-24 7.422e-24 -23.091 -23.129 -0.039 (0) - H[14C]O[18O]2- 8.112e-24 7.422e-24 -23.091 -23.129 -0.039 (0) - [14C]O2[18O]-2 7.244e-24 5.074e-24 -23.140 -23.295 -0.155 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.648e-31 + [14C]H4 3.648e-31 3.654e-31 -30.438 -30.437 0.001 (0) +[14C](4) 2.301e-18 + H[14C]O3- 1.859e-18 1.701e-18 -17.731 -17.769 -0.039 (0) + [14C]O2 3.868e-19 3.874e-19 -18.413 -18.412 0.001 (0) + CaH[14C]O3+ 3.925e-20 3.601e-20 -19.406 -19.444 -0.037 (0) + H[14C]O2[18O]- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) + H[14C]O[18O]O- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) + H[14C][18O]O2- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) + Ca[14C]O3 2.152e-21 2.155e-21 -20.667 -20.666 0.001 (0) + [14C]O[18O] 1.608e-21 1.611e-21 -20.794 -20.793 0.001 (0) + [14C]O3-2 1.104e-21 7.733e-22 -20.957 -21.112 -0.155 (0) + CaH[14C]O2[18O]+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0) + CaH[14C]O[18O]O+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0) + CaH[14C][18O]O2+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0) + Ca[14C]O2[18O] 1.288e-23 1.290e-23 -22.890 -22.889 0.001 (0) + H[14C]O[18O]2- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0) + H[14C][18O]2O- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0) + H[14C][18O]O[18O]- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0) + [14C]O2[18O]-2 6.607e-24 4.628e-24 -23.180 -23.335 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.807 -69.806 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.808 -72.807 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.273 -70.272 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -73.274 -73.273 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) -15.05 -17.91 -2.86 [13C]H4 + [13C]H4(g) -14.12 -16.98 -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) -22.27 -23.77 -1.50 [14C][18O]2 - [14C]H4(g) -28.47 -31.33 -2.86 [14C]H4 - [14C]O2(g) -16.90 -18.37 -1.47 [14C]O2 - [14C]O[18O](g) -19.28 -21.07 -1.79 [14C]O[18O] - [18O]2(g) -70.52 -72.81 -2.29 [18O]2 + [14C][18O]2(g) -22.31 -23.81 -1.50 [14C][18O]2 + [14C]H4(g) -27.58 -30.44 -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) -70.98 -73.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 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) -23.43 -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 + 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) -13.10 -15.96 -2.86 CH4 + CH4(g) -12.17 -15.03 -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) -9.34 -12.49 -3.15 H2 + H2(g) -9.10 -12.25 -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) -64.51 -67.41 -2.89 O2 - O[18O](g) -67.21 -70.11 -2.89 O[18O] + O2(g) -64.98 -67.87 -2.89 O2 + O[18O](g) -67.68 -70.57 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -27081,36 +27034,36 @@ Calcite 5.00e-04 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.53e-11 - Ca[14C]O3(s) 1.97e-19 1.97e-19 3.94e-16 - Ca[14C]O2[18O](s) 1.21e-21 1.21e-21 2.43e-18 - Ca[14C]O[18O]2(s) 2.49e-24 2.49e-24 4.98e-21 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.80e-19 1.80e-19 3.59e-16 + Ca[14C]O2[18O](s) 1.11e-21 1.11e-21 2.21e-18 + Ca[14C]O[18O]2(s) 2.27e-24 2.27e-24 4.54e-21 + Ca[14C][18O]3(s) 1.55e-27 5.53e-28 3.11e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9831 permil - R(13C) 1.11701e-02 -0.90653 permil - R(14C) 3.97968e-16 0.033844 pmc - R(18O) H2O(l) 1.99520e-03 -4.9846 permil + R(18O) 1.99521e-03 -4.9828 permil + R(13C) 1.11646e-02 -1.3945 permil + R(14C) 3.62987e-16 0.030869 pmc + R(18O) H2O(l) 1.99521e-03 -4.9843 permil R(18O) OH- 1.92124e-03 -41.872 permil - R(18O) H3O+ 2.04134e-03 18.023 permil - R(13C) CO2(aq) 1.10901e-02 -8.0566 permil - R(14C) CO2(aq) 3.92288e-16 0.033361 pmc + R(18O) H3O+ 2.04134e-03 18.024 permil + R(13C) CO2(aq) 1.10847e-02 -8.5411 permil + R(14C) CO2(aq) 3.57806e-16 0.030429 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil - R(18O) HCO3- 1.99520e-03 -4.9846 permil - R(13C) HCO3- 1.11866e-02 0.57317 permil - R(14C) HCO3- 3.99143e-16 0.033944 pmc - R(18O) CO3-2 1.99520e-03 -4.9846 permil - R(13C) CO3-2 1.11706e-02 -0.86275 permil - R(14C) CO3-2 3.97998e-16 0.033847 pmc - R(13C) CH4(aq) 1.10901e-02 -8.0566 permil - R(14C) CH4(aq) 3.92288e-16 0.033361 pmc + R(18O) HCO3- 1.99521e-03 -4.9843 permil + R(13C) HCO3- 1.11811e-02 0.084434 permil + R(14C) HCO3- 3.64059e-16 0.03096 pmc + R(18O) CO3-2 1.99521e-03 -4.9843 permil + R(13C) CO3-2 1.11651e-02 -1.3508 permil + R(14C) CO3-2 3.63015e-16 0.030872 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5411 permil + R(14C) CH4(aq) 3.57806e-16 0.030429 pmc R(18O) Calcite 2.05265e-03 23.662 permil - R(13C) Calcite 1.12088e-02 2.555 permil - R(14C) Calcite 4.00726e-16 0.034079 pmc + R(13C) Calcite 1.12033e-02 2.0653 permil + R(14C) Calcite 3.65503e-16 0.031083 pmc --------------------------------Isotope Alphas--------------------------------- @@ -27121,14 +27074,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 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 -1.6441e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6498e-09 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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.9936e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.0103e-11 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 @@ -27139,52 +27092,52 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.523e-05 6.504e-05 - [14C] 2.324e-18 2.317e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 2.120e-18 2.114e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.306 Adjusted to redox equilibrium + pe = -2.443 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.457e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.431e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 (126 overall) + Iterations = 115 (216 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.684e-17 - CH4 8.684e-17 8.698e-17 -16.061 -16.061 0.001 (0) +C(-4) 1.078e-15 + CH4 1.078e-15 1.079e-15 -14.968 -14.967 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 @@ -27193,102 +27146,102 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.100e-08 6.110e-08 -7.215 -7.214 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.130e-13 - H2 3.065e-13 3.070e-13 -12.514 -12.513 0.001 (0) +H(0) 1.150e-12 + H2 5.752e-13 5.762e-13 -12.240 -12.239 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.357 -67.356 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.756 -69.755 0.001 (0) -[13C](-4) 9.630e-19 - [13C]H4 9.630e-19 9.646e-19 -18.016 -18.016 0.001 (0) -[13C](4) 6.523e-05 - H[13C]O3- 5.261e-05 4.814e-05 -4.279 -4.318 -0.039 (0) + O2 0.000e+00 0.000e+00 -67.904 -67.903 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.303 -70.302 0.001 (0) +[13C](-4) 1.194e-17 + [13C]H4 1.194e-17 1.196e-17 -16.923 -16.922 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.050e-07 9.604e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.050e-07 9.604e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.050e-07 9.604e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.100e-08 6.110e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.592e-08 4.600e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.129e-08 2.192e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.217e-09 2.034e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.651e-10 3.657e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.095e-10 1.916e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.095e-10 1.916e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.095e-10 1.916e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.727 -9.882 -0.155 (0) -[14C](-4) 3.406e-32 - [14C]H4 3.406e-32 3.412e-32 -31.468 -31.467 0.001 (0) -[14C](4) 2.324e-18 - H[14C]O3- 1.877e-18 1.718e-18 -17.726 -17.765 -0.039 (0) - [14C]O2 3.906e-19 3.913e-19 -18.408 -18.408 0.001 (0) - CaH[14C]O3+ 3.964e-20 3.637e-20 -19.402 -19.439 -0.037 (0) - H[14C][18O]O2- 3.746e-21 3.427e-21 -20.426 -20.465 -0.039 (0) - H[14C]O2[18O]- 3.746e-21 3.427e-21 -20.426 -20.465 -0.039 (0) - H[14C]O[18O]O- 3.746e-21 3.427e-21 -20.426 -20.465 -0.039 (0) - Ca[14C]O3 2.173e-21 2.177e-21 -20.663 -20.662 0.001 (0) - [14C]O[18O] 1.624e-21 1.627e-21 -20.789 -20.789 0.001 (0) - [14C]O3-2 1.115e-21 7.810e-22 -20.953 -21.107 -0.155 (0) - CaH[14C]O[18O]O+ 7.910e-23 7.256e-23 -22.102 -22.139 -0.037 (0) - CaH[14C]O2[18O]+ 7.910e-23 7.256e-23 -22.102 -22.139 -0.037 (0) - CaH[14C][18O]O2+ 7.910e-23 7.256e-23 -22.102 -22.139 -0.037 (0) - Ca[14C]O2[18O] 1.301e-23 1.303e-23 -22.886 -22.885 0.001 (0) - H[14C][18O]2O- 7.473e-24 6.837e-24 -23.126 -23.165 -0.039 (0) - H[14C]O[18O]2- 7.473e-24 6.837e-24 -23.126 -23.165 -0.039 (0) - H[14C][18O]O[18O]- 7.473e-24 6.837e-24 -23.126 -23.165 -0.039 (0) - [14C]O2[18O]-2 6.673e-24 4.675e-24 -23.176 -23.330 -0.155 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.856e-31 + [14C]H4 3.856e-31 3.862e-31 -30.414 -30.413 0.001 (0) +[14C](4) 2.120e-18 + H[14C]O3- 1.712e-18 1.567e-18 -17.766 -17.805 -0.039 (0) + [14C]O2 3.563e-19 3.569e-19 -18.448 -18.447 0.001 (0) + CaH[14C]O3+ 3.616e-20 3.317e-20 -19.442 -19.479 -0.037 (0) + H[14C]O2[18O]- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) + H[14C]O[18O]O- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) + H[14C][18O]O2- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) + Ca[14C]O3 1.982e-21 1.985e-21 -20.703 -20.702 0.001 (0) + [14C]O[18O] 1.482e-21 1.484e-21 -20.829 -20.829 0.001 (0) + [14C]O3-2 1.017e-21 7.124e-22 -20.993 -21.147 -0.155 (0) + CaH[14C]O2[18O]+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0) + CaH[14C]O[18O]O+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0) + CaH[14C][18O]O2+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0) + Ca[14C]O2[18O] 1.186e-23 1.188e-23 -22.926 -22.925 0.001 (0) + H[14C]O[18O]2- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0) + H[14C][18O]2O- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0) + H[14C][18O]O[18O]- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0) + [14C]O2[18O]-2 6.086e-24 4.264e-24 -23.216 -23.370 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.756 -69.755 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.757 -72.756 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.303 -70.302 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -73.304 -73.303 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) -15.16 -18.02 -2.86 [13C]H4 + [13C]H4(g) -14.06 -16.92 -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) -22.30 -23.81 -1.50 [14C][18O]2 - [14C]H4(g) -28.61 -31.47 -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) -70.47 -72.76 -2.29 [18O]2 + [14C][18O]2(g) -22.34 -23.85 -1.50 [14C][18O]2 + [14C]H4(g) -27.55 -30.41 -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) -71.01 -73.30 -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) -23.47 -15.31 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.62 -9.91 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.40 -7.21 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.30 -12.61 7.69 Ca[14C]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) -13.20 -16.06 -2.86 CH4 + CH4(g) -12.11 -14.97 -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) -9.36 -12.51 -3.15 H2 + H2(g) -9.09 -12.24 -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) -64.46 -67.36 -2.89 O2 - O[18O](g) -67.16 -70.06 -2.89 O[18O] + O2(g) -65.01 -67.90 -2.89 O2 + O[18O](g) -67.71 -70.60 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -27312,6 +27265,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 104. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -27357,36 +27316,36 @@ Calcite 5.00e-04 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.53e-11 - Ca[14C]O3(s) 1.81e-19 1.81e-19 3.63e-16 - Ca[14C]O2[18O](s) 1.12e-21 1.12e-21 2.23e-18 - Ca[14C]O[18O]2(s) 2.29e-24 2.29e-24 4.59e-21 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.65e-19 1.65e-19 3.31e-16 + Ca[14C]O2[18O](s) 1.02e-21 1.02e-21 2.04e-18 + Ca[14C]O[18O]2(s) 2.09e-24 2.09e-24 4.18e-21 + Ca[14C][18O]3(s) 1.43e-27 4.31e-28 2.86e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.983 permil - R(13C) 1.11696e-02 -0.94433 permil - R(14C) 3.66619e-16 0.031178 pmc - R(18O) H2O(l) 1.99521e-03 -4.9845 permil + R(18O) 1.99521e-03 -4.9826 permil + R(13C) 1.11646e-02 -1.394 permil + R(14C) 3.34394e-16 0.028438 pmc + R(18O) H2O(l) 1.99521e-03 -4.9842 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil - R(13C) CO2(aq) 1.10897e-02 -8.0941 permil - R(14C) CO2(aq) 3.61386e-16 0.030733 pmc + R(13C) CO2(aq) 1.10847e-02 -8.5406 permil + R(14C) CO2(aq) 3.29621e-16 0.028032 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil - R(18O) HCO3- 1.99521e-03 -4.9845 permil - R(13C) HCO3- 1.11862e-02 0.53531 permil - R(14C) HCO3- 3.67702e-16 0.03127 pmc - R(18O) CO3-2 1.99521e-03 -4.9845 permil - R(13C) CO3-2 1.11701e-02 -0.90054 permil - R(14C) CO3-2 3.66647e-16 0.03118 pmc - R(13C) CH4(aq) 1.10897e-02 -8.0941 permil - R(14C) CH4(aq) 3.61386e-16 0.030733 pmc + R(18O) HCO3- 1.99521e-03 -4.9842 permil + R(13C) HCO3- 1.11811e-02 0.084955 permil + R(14C) HCO3- 3.35381e-16 0.028522 pmc + R(18O) CO3-2 1.99521e-03 -4.9842 permil + R(13C) CO3-2 1.11651e-02 -1.3503 permil + R(14C) CO3-2 3.34420e-16 0.02844 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5406 permil + R(14C) CH4(aq) 3.29621e-16 0.028032 pmc R(18O) Calcite 2.05265e-03 23.662 permil - R(13C) Calcite 1.12083e-02 2.517 permil - R(14C) Calcite 3.69160e-16 0.031394 pmc + R(13C) Calcite 1.12033e-02 2.0658 permil + R(14C) Calcite 3.36711e-16 0.028635 pmc --------------------------------Isotope Alphas--------------------------------- @@ -27397,14 +27356,14 @@ Calcite 5.00e-04 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 -6.7724e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 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 -1.7024e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6696e-09 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 -2.9976e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1768e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.5321e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.4988e-11 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 @@ -27415,43 +27374,43 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.523e-05 6.504e-05 - [14C] 2.141e-18 2.135e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 1.953e-18 1.947e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.301 Adjusted to redox equilibrium + pe = -2.438 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.457e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.431e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 57 + Iterations = 110 (211 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.940e-17 - CH4 7.940e-17 7.953e-17 -16.100 -16.099 0.001 (0) +C(-4) 9.892e-16 + CH4 9.892e-16 9.908e-16 -15.005 -15.004 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -27459,8 +27418,8 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 @@ -27469,102 +27428,102 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.099e-08 6.109e-08 -7.215 -7.214 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.994e-13 - H2 2.997e-13 3.002e-13 -12.523 -12.523 0.001 (0) +H(0) 1.126e-12 + H2 5.631e-13 5.640e-13 -12.249 -12.249 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.337 -67.337 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.736 -69.736 0.001 (0) -[13C](-4) 8.806e-19 - [13C]H4 8.806e-19 8.820e-19 -18.055 -18.055 0.001 (0) -[13C](4) 6.523e-05 - H[13C]O3- 5.261e-05 4.813e-05 -4.279 -4.318 -0.039 (0) + O2 0.000e+00 0.000e+00 -67.885 -67.884 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.284 -70.283 0.001 (0) +[13C](-4) 1.096e-17 + [13C]H4 1.096e-17 1.098e-17 -16.960 -16.959 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.050e-07 9.604e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.050e-07 9.604e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.050e-07 9.604e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.099e-08 6.109e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.592e-08 4.600e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.129e-08 2.192e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.217e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.217e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.217e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.651e-10 3.657e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-10 1.916e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-10 1.916e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.916e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.870e-32 - [14C]H4 2.870e-32 2.874e-32 -31.542 -31.541 0.001 (0) -[14C](4) 2.141e-18 - H[14C]O3- 1.729e-18 1.582e-18 -17.762 -17.801 -0.039 (0) - [14C]O2 3.599e-19 3.605e-19 -18.444 -18.443 0.001 (0) - CaH[14C]O3+ 3.652e-20 3.350e-20 -19.437 -19.475 -0.037 (0) - H[14C][18O]O2- 3.451e-21 3.157e-21 -20.462 -20.501 -0.039 (0) - H[14C]O2[18O]- 3.451e-21 3.157e-21 -20.462 -20.501 -0.039 (0) - H[14C]O[18O]O- 3.451e-21 3.157e-21 -20.462 -20.501 -0.039 (0) - Ca[14C]O3 2.002e-21 2.005e-21 -20.699 -20.698 0.001 (0) - [14C]O[18O] 1.496e-21 1.499e-21 -20.825 -20.824 0.001 (0) - [14C]O3-2 1.027e-21 7.195e-22 -20.988 -21.143 -0.155 (0) - CaH[14C]O[18O]O+ 7.287e-23 6.684e-23 -22.137 -22.175 -0.037 (0) - CaH[14C]O2[18O]+ 7.287e-23 6.684e-23 -22.137 -22.175 -0.037 (0) - CaH[14C][18O]O2+ 7.287e-23 6.684e-23 -22.137 -22.175 -0.037 (0) - Ca[14C]O2[18O] 1.198e-23 1.200e-23 -22.921 -22.921 0.001 (0) - H[14C]O[18O]2- 6.885e-24 6.299e-24 -23.162 -23.201 -0.039 (0) - H[14C][18O]O[18O]- 6.885e-24 6.299e-24 -23.162 -23.201 -0.039 (0) - H[14C][18O]2O- 6.885e-24 6.299e-24 -23.162 -23.201 -0.039 (0) - [14C]O2[18O]-2 6.147e-24 4.307e-24 -23.211 -23.366 -0.155 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.261e-31 + [14C]H4 3.261e-31 3.266e-31 -30.487 -30.486 0.001 (0) +[14C](4) 1.953e-18 + H[14C]O3- 1.577e-18 1.443e-18 -17.802 -17.841 -0.039 (0) + [14C]O2 3.282e-19 3.288e-19 -18.484 -18.483 0.001 (0) + CaH[14C]O3+ 3.331e-20 3.056e-20 -19.477 -19.515 -0.037 (0) + H[14C]O2[18O]- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) + H[14C]O[18O]O- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) + H[14C][18O]O2- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) + Ca[14C]O3 1.826e-21 1.829e-21 -20.738 -20.738 0.001 (0) + [14C]O[18O] 1.365e-21 1.367e-21 -20.865 -20.864 0.001 (0) + [14C]O3-2 9.368e-22 6.562e-22 -21.028 -21.183 -0.155 (0) + CaH[14C]O2[18O]+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0) + CaH[14C]O[18O]O+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0) + CaH[14C][18O]O2+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0) + Ca[14C]O2[18O] 1.093e-23 1.095e-23 -22.961 -22.961 0.001 (0) + H[14C]O[18O]2- 6.280e-24 5.745e-24 -23.202 -23.241 -0.039 (0) + H[14C][18O]2O- 6.280e-24 5.745e-24 -23.202 -23.241 -0.039 (0) + H[14C][18O]O[18O]- 6.280e-24 5.745e-24 -23.202 -23.241 -0.039 (0) + [14C]O2[18O]-2 5.607e-24 3.928e-24 -23.251 -23.406 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.736 -69.736 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.737 -72.737 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.284 -70.283 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -73.285 -73.284 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) -15.19 -18.05 -2.86 [13C]H4 + [13C]H4(g) -14.10 -16.96 -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 -23.84 -1.50 [14C][18O]2 - [14C]H4(g) -28.68 -31.54 -2.86 [14C]H4 - [14C]O2(g) -16.97 -18.44 -1.47 [14C]O2 - [14C]O[18O](g) -19.36 -21.14 -1.79 [14C]O[18O] - [18O]2(g) -70.45 -72.74 -2.29 [18O]2 + [14C][18O]2(g) -22.38 -23.88 -1.50 [14C][18O]2 + [14C]H4(g) -27.63 -30.49 -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) -70.99 -73.28 -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) -23.50 -15.35 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.65 -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 + 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) -13.24 -16.10 -2.86 CH4 + CH4(g) -12.14 -15.00 -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) -9.37 -12.52 -3.15 H2 + H2(g) -9.10 -12.25 -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) -64.44 -67.34 -2.89 O2 - O[18O](g) -67.14 -70.04 -2.89 O[18O] + O2(g) -64.99 -67.88 -2.89 O2 + O[18O](g) -67.69 -70.58 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -27639,36 +27598,36 @@ Calcite 5.00e-04 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.53e-11 - Ca[14C]O3(s) 1.67e-19 1.67e-19 3.34e-16 - Ca[14C]O2[18O](s) 1.03e-21 1.03e-21 2.06e-18 - Ca[14C]O[18O]2(s) 2.11e-24 2.11e-24 4.22e-21 - Ca[14C][18O]3(s) 1.01e-27 1.01e-29 2.02e-24 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.52e-19 1.52e-19 3.05e-16 + Ca[14C]O2[18O](s) 9.39e-22 9.39e-22 1.88e-18 + Ca[14C]O[18O]2(s) 1.93e-24 1.93e-24 3.85e-21 + Ca[14C][18O]3(s) 1.32e-27 3.18e-28 2.64e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9828 permil - R(13C) 1.11693e-02 -0.97916 permil - R(14C) 3.37739e-16 0.028722 pmc - R(18O) H2O(l) 1.99521e-03 -4.9843 permil + R(18O) 1.99521e-03 -4.9825 permil + R(13C) 1.11646e-02 -1.3935 permil + R(14C) 3.08053e-16 0.026197 pmc + R(18O) H2O(l) 1.99521e-03 -4.984 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil - R(13C) CO2(aq) 1.10893e-02 -8.1287 permil - R(14C) CO2(aq) 3.32919e-16 0.028312 pmc + R(13C) CO2(aq) 1.10847e-02 -8.5401 permil + R(14C) CO2(aq) 3.03656e-16 0.025824 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil - R(18O) HCO3- 1.99521e-03 -4.9843 permil - R(13C) HCO3- 1.11858e-02 0.50043 permil - R(14C) HCO3- 3.38737e-16 0.028807 pmc - R(18O) CO3-2 1.99521e-03 -4.9843 permil - R(13C) CO3-2 1.11697e-02 -0.93538 permil - R(14C) CO3-2 3.37765e-16 0.028724 pmc - R(13C) CH4(aq) 1.10893e-02 -8.1287 permil - R(14C) CH4(aq) 3.32919e-16 0.028312 pmc - R(18O) Calcite 2.05265e-03 23.662 permil - R(13C) Calcite 1.12080e-02 2.4821 permil - R(14C) Calcite 3.40080e-16 0.028921 pmc + R(18O) HCO3- 1.99521e-03 -4.984 permil + R(13C) HCO3- 1.11812e-02 0.085435 permil + R(14C) HCO3- 3.08963e-16 0.026275 pmc + R(18O) CO3-2 1.99521e-03 -4.984 permil + R(13C) CO3-2 1.11651e-02 -1.3498 permil + R(14C) CO3-2 3.08077e-16 0.026199 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5401 permil + R(14C) CH4(aq) 3.03656e-16 0.025824 pmc + R(18O) Calcite 2.05265e-03 23.663 permil + R(13C) Calcite 1.12033e-02 2.0663 permil + R(14C) Calcite 3.10188e-16 0.026379 pmc --------------------------------Isotope Alphas--------------------------------- @@ -27679,14 +27638,14 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 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 -1.63e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6515e-09 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 -9.1038e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-11 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 @@ -27697,36 +27656,36 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.523e-05 6.504e-05 - [14C] 1.972e-18 1.967e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 1.799e-18 1.794e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.293 Adjusted to redox equilibrium + pe = -2.448 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.478e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.431e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 (133 overall) + Iterations = 111 (212 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.812e-17 - CH4 6.812e-17 6.823e-17 -16.167 -16.166 0.001 (0) +C(-4) 1.179e-15 + CH4 1.179e-15 1.181e-15 -14.929 -14.928 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -27738,11 +27697,11 @@ C(4) 5.840e-03 CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 @@ -27751,102 +27710,102 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.099e-08 6.109e-08 -7.215 -7.214 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.769e-13 - H2 2.884e-13 2.889e-13 -12.540 -12.539 0.001 (0) +H(0) 1.177e-12 + H2 5.883e-13 5.892e-13 -12.230 -12.230 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.304 -67.303 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.703 -69.702 0.001 (0) -[13C](-4) 7.554e-19 - [13C]H4 7.554e-19 7.566e-19 -18.122 -18.121 0.001 (0) -[13C](4) 6.523e-05 - H[13C]O3- 5.261e-05 4.813e-05 -4.279 -4.318 -0.039 (0) + O2 0.000e+00 0.000e+00 -67.923 -67.922 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.322 -70.321 0.001 (0) +[13C](-4) 1.307e-17 + [13C]H4 1.307e-17 1.309e-17 -16.884 -16.883 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.050e-07 9.603e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.050e-07 9.603e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.050e-07 9.603e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.099e-08 6.109e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.592e-08 4.599e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.129e-08 2.192e-08 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.217e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.217e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.217e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.651e-10 3.657e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-10 1.916e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-10 1.916e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.916e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.268e-32 - [14C]H4 2.268e-32 2.271e-32 -31.644 -31.644 0.001 (0) -[14C](4) 1.972e-18 - H[14C]O3- 1.593e-18 1.458e-18 -17.798 -17.836 -0.039 (0) - [14C]O2 3.315e-19 3.321e-19 -18.479 -18.479 0.001 (0) - CaH[14C]O3+ 3.364e-20 3.086e-20 -19.473 -19.511 -0.037 (0) - H[14C][18O]O2- 3.179e-21 2.908e-21 -20.498 -20.536 -0.039 (0) - H[14C]O2[18O]- 3.179e-21 2.908e-21 -20.498 -20.536 -0.039 (0) - H[14C]O[18O]O- 3.179e-21 2.908e-21 -20.498 -20.536 -0.039 (0) - Ca[14C]O3 1.844e-21 1.847e-21 -20.734 -20.733 0.001 (0) - [14C]O[18O] 1.379e-21 1.381e-21 -20.861 -20.860 0.001 (0) - [14C]O3-2 9.461e-22 6.628e-22 -21.024 -21.179 -0.155 (0) - CaH[14C]O[18O]O+ 6.713e-23 6.158e-23 -22.173 -22.211 -0.037 (0) - CaH[14C]O2[18O]+ 6.713e-23 6.158e-23 -22.173 -22.211 -0.037 (0) - CaH[14C][18O]O2+ 6.713e-23 6.158e-23 -22.173 -22.211 -0.037 (0) - Ca[14C]O2[18O] 1.104e-23 1.106e-23 -22.957 -22.956 0.001 (0) - H[14C][18O]O[18O]- 6.342e-24 5.802e-24 -23.198 -23.236 -0.039 (0) - H[14C][18O]2O- 6.342e-24 5.802e-24 -23.198 -23.236 -0.039 (0) - H[14C]O[18O]2- 6.342e-24 5.802e-24 -23.198 -23.236 -0.039 (0) - [14C]O2[18O]-2 5.663e-24 3.967e-24 -23.247 -23.402 -0.155 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.579e-31 + [14C]H4 3.579e-31 3.585e-31 -30.446 -30.446 0.001 (0) +[14C](4) 1.799e-18 + H[14C]O3- 1.453e-18 1.329e-18 -17.838 -17.876 -0.039 (0) + [14C]O2 3.024e-19 3.029e-19 -18.519 -18.519 0.001 (0) + CaH[14C]O3+ 3.069e-20 2.815e-20 -19.513 -19.551 -0.037 (0) + H[14C]O2[18O]- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) + H[14C]O[18O]O- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) + H[14C][18O]O2- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) + Ca[14C]O3 1.682e-21 1.685e-21 -20.774 -20.773 0.001 (0) + [14C]O[18O] 1.257e-21 1.259e-21 -20.901 -20.900 0.001 (0) + [14C]O3-2 8.630e-22 6.045e-22 -21.064 -21.219 -0.155 (0) + CaH[14C]O2[18O]+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0) + CaH[14C]O[18O]O+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0) + CaH[14C][18O]O2+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0) + Ca[14C]O2[18O] 1.007e-23 1.009e-23 -22.997 -22.996 0.001 (0) + H[14C]O[18O]2- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0) + H[14C][18O]2O- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0) + H[14C][18O]O[18O]- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0) + [14C]O2[18O]-2 5.165e-24 3.619e-24 -23.287 -23.441 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.703 -69.702 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.704 -72.703 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.322 -70.321 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -73.323 -73.322 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) -15.26 -18.12 -2.86 [13C]H4 + [13C]H4(g) -14.02 -16.88 -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) -22.38 -23.88 -1.50 [14C][18O]2 - [14C]H4(g) -28.78 -31.64 -2.86 [14C]H4 - [14C]O2(g) -17.01 -18.48 -1.47 [14C]O2 - [14C]O[18O](g) -19.39 -21.18 -1.79 [14C]O[18O] - [18O]2(g) -70.41 -72.70 -2.29 [18O]2 + [14C][18O]2(g) -22.42 -23.92 -1.50 [14C][18O]2 + [14C]H4(g) -27.59 -30.45 -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) -71.03 -73.32 -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) -23.54 -15.38 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.69 -9.98 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.48 -7.28 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.37 -12.68 7.69 Ca[14C]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) -13.31 -16.17 -2.86 CH4 + CH4(g) -12.07 -14.93 -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) -9.39 -12.54 -3.15 H2 + H2(g) -9.08 -12.23 -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) -64.41 -67.30 -2.89 O2 - O[18O](g) -67.11 -70.00 -2.89 O[18O] + O2(g) -65.03 -67.92 -2.89 O2 + O[18O](g) -67.73 -70.62 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -27870,6 +27829,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 106. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -27915,36 +27880,36 @@ Calcite 5.00e-04 Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 - Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.53e-11 - Ca[14C]O3(s) 1.54e-19 1.54e-19 3.08e-16 - Ca[14C]O2[18O](s) 9.48e-22 9.48e-22 1.90e-18 - Ca[14C]O[18O]2(s) 1.01e-27 1.00e-29 2.02e-24 - Ca[14C][18O]3(s) 1.01e-27 1.00e-29 2.02e-24 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.40e-19 1.40e-19 2.81e-16 + Ca[14C]O2[18O](s) 8.65e-22 8.65e-22 1.73e-18 + Ca[14C]O[18O]2(s) 1.78e-24 1.77e-24 3.55e-21 + Ca[14C][18O]3(s) 1.21e-27 2.14e-28 2.43e-24 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units - R(18O) 1.99521e-03 -4.9827 permil - R(13C) 1.11689e-02 -1.0113 permil - R(14C) 3.11135e-16 0.02646 pmc - R(18O) H2O(l) 1.99521e-03 -4.9842 permil - R(18O) OH- 1.92124e-03 -41.872 permil + R(18O) 1.99521e-03 -4.9824 permil + R(13C) 1.11646e-02 -1.3931 permil + R(14C) 2.83787e-16 0.024134 pmc + R(18O) H2O(l) 1.99521e-03 -4.9839 permil + R(18O) OH- 1.92124e-03 -41.871 permil R(18O) H3O+ 2.04134e-03 18.024 permil - R(13C) CO2(aq) 1.10890e-02 -8.1606 permil - R(14C) CO2(aq) 3.06694e-16 0.026082 pmc + R(13C) CO2(aq) 1.10847e-02 -8.5397 permil + R(14C) CO2(aq) 2.79737e-16 0.023789 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil - R(18O) HCO3- 1.99521e-03 -4.9842 permil - R(13C) HCO3- 1.11854e-02 0.46829 permil - R(14C) HCO3- 3.12054e-16 0.026538 pmc - R(18O) CO3-2 1.99521e-03 -4.9842 permil - R(13C) CO3-2 1.11694e-02 -0.96747 permil - R(14C) CO3-2 3.11159e-16 0.026462 pmc - R(13C) CH4(aq) 1.10890e-02 -8.1606 permil - R(14C) CH4(aq) 3.06694e-16 0.026082 pmc - R(18O) Calcite 2.05265e-03 23.662 permil - R(13C) Calcite 1.12076e-02 2.4499 permil - R(14C) Calcite 3.13287e-16 0.026643 pmc + R(18O) HCO3- 1.99521e-03 -4.9839 permil + R(13C) HCO3- 1.11812e-02 0.085877 permil + R(14C) HCO3- 2.84625e-16 0.024205 pmc + R(18O) CO3-2 1.99521e-03 -4.9839 permil + R(13C) CO3-2 1.11651e-02 -1.3493 permil + R(14C) CO3-2 2.83809e-16 0.024136 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5397 permil + R(14C) CH4(aq) 2.79737e-16 0.023789 pmc + R(18O) Calcite 2.05265e-03 23.663 permil + R(13C) Calcite 1.12033e-02 2.0667 permil + R(14C) Calcite 2.85754e-16 0.024301 pmc --------------------------------Isotope Alphas--------------------------------- @@ -27955,17 +27920,17 @@ Calcite 5.00e-04 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-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7256e-09 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-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 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 21.269 21.282 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ @@ -27973,43 +27938,43 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.269 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 - [13C] 6.522e-05 6.503e-05 - [14C] 1.817e-18 1.812e-18 + [13C] 6.520e-05 6.501e-05 + [14C] 1.657e-18 1.652e-18 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.302 Adjusted to redox equilibrium + pe = -2.455 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.478e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.431e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 74 + Iterations = 103 (204 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.031e-17 - CH4 8.031e-17 8.045e-17 -16.095 -16.094 0.001 (0) +C(-4) 1.355e-15 + CH4 1.355e-15 1.357e-15 -14.868 -14.867 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -28017,8 +27982,8 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 @@ -28027,102 +27992,102 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.099e-08 6.109e-08 -7.215 -7.214 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.011e-13 - H2 3.006e-13 3.011e-13 -12.522 -12.521 0.001 (0) +H(0) 1.218e-12 + H2 6.091e-13 6.101e-13 -12.215 -12.215 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.340 -67.339 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.739 -69.738 0.001 (0) -[13C](-4) 8.906e-19 - [13C]H4 8.906e-19 8.921e-19 -18.050 -18.050 0.001 (0) -[13C](4) 6.522e-05 - H[13C]O3- 5.261e-05 4.813e-05 -4.279 -4.318 -0.039 (0) + O2 0.000e+00 0.000e+00 -67.953 -67.953 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.352 -70.352 0.001 (0) +[13C](-4) 1.502e-17 + [13C]H4 1.502e-17 1.504e-17 -16.823 -16.823 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.050e-07 9.603e-08 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.050e-07 9.603e-08 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.050e-07 9.603e-08 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.099e-08 6.109e-08 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.592e-08 4.599e-08 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.129e-08 2.192e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.217e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.217e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.217e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.651e-10 3.657e-10 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-10 1.916e-10 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-10 1.916e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.916e-10 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.873e-10 1.312e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.463e-32 - [14C]H4 2.463e-32 2.467e-32 -31.608 -31.608 0.001 (0) -[14C](4) 1.817e-18 - H[14C]O3- 1.468e-18 1.343e-18 -17.833 -17.872 -0.039 (0) - [14C]O2 3.054e-19 3.059e-19 -18.515 -18.514 0.001 (0) - CaH[14C]O3+ 3.099e-20 2.843e-20 -19.509 -19.546 -0.037 (0) - H[14C][18O]O2- 2.928e-21 2.679e-21 -20.533 -20.572 -0.039 (0) - H[14C]O2[18O]- 2.928e-21 2.679e-21 -20.533 -20.572 -0.039 (0) - H[14C]O[18O]O- 2.928e-21 2.679e-21 -20.533 -20.572 -0.039 (0) - Ca[14C]O3 1.699e-21 1.702e-21 -20.770 -20.769 0.001 (0) - [14C]O[18O] 1.270e-21 1.272e-21 -20.896 -20.895 0.001 (0) - [14C]O3-2 8.716e-22 6.106e-22 -21.060 -21.214 -0.155 (0) - CaH[14C]O[18O]O+ 6.184e-23 5.673e-23 -22.209 -22.246 -0.037 (0) - CaH[14C]O2[18O]+ 6.184e-23 5.673e-23 -22.209 -22.246 -0.037 (0) - CaH[14C][18O]O2+ 6.184e-23 5.673e-23 -22.209 -22.246 -0.037 (0) - Ca[14C]O2[18O] 1.017e-23 1.019e-23 -22.993 -22.992 0.001 (0) - H[14C][18O]2O- 5.843e-24 5.345e-24 -23.233 -23.272 -0.039 (0) - H[14C]O[18O]2- 5.843e-24 5.345e-24 -23.233 -23.272 -0.039 (0) - H[14C][18O]O[18O]- 5.843e-24 5.345e-24 -23.233 -23.272 -0.039 (0) - [14C]O2[18O]-2 5.217e-24 3.655e-24 -23.283 -23.437 -0.155 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.790e-31 + [14C]H4 3.790e-31 3.796e-31 -30.421 -30.421 0.001 (0) +[14C](4) 1.657e-18 + H[14C]O3- 1.339e-18 1.225e-18 -17.873 -17.912 -0.039 (0) + [14C]O2 2.786e-19 2.790e-19 -18.555 -18.554 0.001 (0) + CaH[14C]O3+ 2.827e-20 2.593e-20 -19.549 -19.586 -0.037 (0) + H[14C]O2[18O]- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) + H[14C]O[18O]O- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) + H[14C][18O]O2- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) + Ca[14C]O3 1.550e-21 1.552e-21 -20.810 -20.809 0.001 (0) + [14C]O[18O] 1.158e-21 1.160e-21 -20.936 -20.935 0.001 (0) + [14C]O3-2 7.950e-22 5.569e-22 -21.100 -21.254 -0.155 (0) + CaH[14C]O2[18O]+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0) + CaH[14C]O[18O]O+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0) + CaH[14C][18O]O2+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0) + Ca[14C]O2[18O] 9.276e-24 9.291e-24 -23.033 -23.032 0.001 (0) + H[14C]O[18O]2- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0) + H[14C][18O]2O- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0) + H[14C][18O]O[18O]- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0) + [14C]O2[18O]-2 4.758e-24 3.334e-24 -23.323 -23.477 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.739 -69.738 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.740 -72.739 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.352 -70.352 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -73.353 -73.353 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) -15.19 -18.05 -2.86 [13C]H4 + [13C]H4(g) -13.96 -16.82 -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) -22.41 -23.91 -1.50 [14C][18O]2 - [14C]H4(g) -28.75 -31.61 -2.86 [14C]H4 - [14C]O2(g) -17.05 -18.51 -1.47 [14C]O2 - [14C]O[18O](g) -19.43 -21.21 -1.79 [14C]O[18O] - [18O]2(g) -70.45 -72.74 -2.29 [18O]2 + [14C][18O]2(g) -22.45 -23.95 -1.50 [14C][18O]2 + [14C]H4(g) -27.56 -30.42 -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) -71.06 -73.35 -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) -23.57 -15.42 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.72 -10.02 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.51 -7.32 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.41 -12.72 7.69 Ca[14C]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) -13.23 -16.09 -2.86 CH4 + CH4(g) -12.01 -14.87 -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) -9.37 -12.52 -3.15 H2 + H2(g) -9.06 -12.21 -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) -64.45 -67.34 -2.89 O2 - O[18O](g) -67.15 -70.04 -2.89 O[18O] + O2(g) -65.06 -67.95 -2.89 O2 + O[18O](g) -67.76 -70.65 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -28236,7 +28201,7 @@ Calcite added: 0 0 0 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.366e-18 Total CO2 (mol/kg) = 3.444e-03 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.366e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 7 @@ -28246,7 +28211,7 @@ Calcite added: 0 0 0 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 3.919e-05 3.891e-05 -4.407 -4.410 -0.003 0.00 OH- 2.592e-10 2.573e-10 -9.586 -9.590 -0.003 (0) @@ -28388,14 +28353,14 @@ Calcite 0.00e+00 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-13 0 +Alpha 18O HCO3-/H2O(l) 1 1.5543e-12 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 3.6702e-09 0 +Alpha 18O CO3-2/H2O(l) 1 3.6713e-09 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-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 -----------------------------Solution composition------------------------------ @@ -28410,14 +28375,14 @@ Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 ----------------------------Description of solution---------------------------- pH = 5.863 Charge balance - pe = 0.291 Adjusted to redox equilibrium + pe = 0.247 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 1.495e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 1.003e-03 Total CO2 (mol/kg) = 3.912e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.320e-14 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.367e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 18 Total H = 1.110126e+02 @@ -28426,49 +28391,49 @@ Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.426e-06 1.369e-06 -5.846 -5.863 -0.018 0.00 OH- 7.606e-09 7.282e-09 -8.119 -8.138 -0.019 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.255e-28 - CH4 4.255e-28 4.256e-28 -27.371 -27.371 0.000 (0) +C(-4) 9.506e-28 + CH4 9.506e-28 9.510e-28 -27.022 -27.022 0.000 (0) C(4) 3.912e-03 CO2 2.907e-03 2.908e-03 -2.537 -2.536 0.000 (0) HCO3- 9.821e-04 9.406e-04 -3.008 -3.027 -0.019 (0) CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0) CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0) - HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) - HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) CO3-2 3.822e-08 3.216e-08 -7.418 -7.493 -0.075 (0) CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0) C[18O]2 1.257e-08 1.257e-08 -7.901 -7.901 0.000 (0) CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) - CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) + CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) Ca 5.014e-04 Ca+2 4.961e-04 4.184e-04 -3.304 -3.378 -0.074 (0) CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0) CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0) CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0) CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) - CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) -H(0) 6.986e-16 - H2 3.493e-16 3.494e-16 -15.457 -15.457 0.000 (0) + CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) +H(0) 8.541e-16 + H2 4.271e-16 4.272e-16 -15.370 -15.369 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.469 -61.468 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -63.868 -63.867 0.000 (0) -[13C](-4) 4.644e-30 - [13C]H4 4.644e-30 4.646e-30 -29.333 -29.333 0.000 (0) + O2 0.000e+00 0.000e+00 -61.643 -61.643 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -64.042 -64.042 0.000 (0) +[13C](-4) 1.038e-29 + [13C]H4 1.038e-29 1.038e-29 -28.984 -28.984 0.000 (0) [13C](4) 4.280e-05 [13C]O2 3.173e-05 3.174e-05 -4.499 -4.498 0.000 (0) H[13C]O3- 1.081e-05 1.036e-05 -4.966 -4.985 -0.019 (0) [13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0) CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0) - H[13C]O[18O]O- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) H[13C]O2[18O]- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) + H[13C]O[18O]O- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) H[13C][18O]O2- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) [13C]O3-2 4.202e-10 3.535e-10 -9.377 -9.452 -0.075 (0) Ca[13C]O3 2.484e-10 2.485e-10 -9.605 -9.605 0.000 (0) @@ -28476,52 +28441,52 @@ O(0) 0.000e+00 CaH[13C]O2[18O]+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) CaH[13C]O[18O]O+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) CaH[13C][18O]O2+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) + H[13C]O[18O]2- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) H[13C][18O]2O- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) H[13C][18O]O[18O]- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) - H[13C]O[18O]2- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) -[14C](-4) 4.397e-40 - [14C]H4 4.397e-40 4.398e-40 -39.357 -39.357 0.000 (0) +[14C](-4) 9.824e-40 + [14C]H4 9.824e-40 9.828e-40 -39.008 -39.008 0.000 (0) [14C](4) 4.061e-15 [14C]O2 3.004e-15 3.005e-15 -14.522 -14.522 0.000 (0) H[14C]O3- 1.033e-15 9.890e-16 -14.986 -15.005 -0.019 (0) [14C]O[18O] 1.249e-17 1.250e-17 -16.903 -16.903 0.000 (0) CaH[14C]O3+ 5.511e-18 5.281e-18 -17.259 -17.277 -0.018 (0) - H[14C][18O]O2- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) - H[14C]O[18O]O- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) H[14C]O2[18O]- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) + H[14C]O[18O]O- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) + H[14C][18O]O2- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) [14C]O3-2 4.008e-20 3.372e-20 -19.397 -19.472 -0.075 (0) Ca[14C]O3 2.369e-20 2.370e-20 -19.625 -19.625 0.000 (0) [14C][18O]2 1.299e-20 1.299e-20 -19.887 -19.886 0.000 (0) CaH[14C]O2[18O]+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) - CaH[14C][18O]O2+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) CaH[14C]O[18O]O+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) + CaH[14C][18O]O2+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) H[14C]O[18O]2- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) - H[14C][18O]O[18O]- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) H[14C][18O]2O- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) + H[14C][18O]O[18O]- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0) - HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) [13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -63.868 -63.867 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -66.869 -66.868 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -64.042 -64.042 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -67.043 -67.043 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) -26.47 -29.33 -2.86 [13C]H4 + [13C]H4(g) -26.12 -28.98 -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) -36.50 -39.36 -2.86 [14C]H4 + [14C]H4(g) -36.15 -39.01 -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) -64.58 -66.87 -2.29 [18O]2 + [18O]2(g) -64.75 -67.04 -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] @@ -28535,14 +28500,14 @@ O(0) 0.000e+00 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) -24.51 -27.37 -2.86 CH4 + CH4(g) -24.16 -27.02 -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) -12.31 -15.46 -3.15 H2 + H2(g) -12.22 -15.37 -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) -58.58 -61.47 -2.89 O2 - O[18O](g) -61.28 -64.17 -2.89 O[18O] + O2(g) -58.75 -61.64 -2.89 O2 + O[18O](g) -61.45 -64.34 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -28610,7 +28575,6 @@ Calcite 0.00e+00 R(18O) H2O(l) 1.99517e-03 -5.0019 permil R(18O) OH- 1.92120e-03 -41.889 permil R(18O) H3O+ 2.04131e-03 18.006 permil - R(18O) O2(aq) 1.99517e-03 -5.0019 permil R(13C) CO2(aq) 1.09260e-02 -22.736 permil R(14C) CO2(aq) 9.14074e-13 77.735 pmc R(18O) CO2(aq) 2.07914e-03 36.872 permil @@ -28620,6 +28584,8 @@ Calcite 0.00e+00 R(18O) CO3-2 1.99517e-03 -5.0019 permil R(13C) CO3-2 1.10052e-02 -15.648 permil R(14C) CO3-2 9.27381e-13 78.866 pmc + R(13C) CH4(aq) 1.09260e-02 -22.736 permil + R(14C) CH4(aq) 0.00000e+00 0 pmc --------------------------------Isotope Alphas--------------------------------- @@ -28629,14 +28595,15 @@ Calcite 0.00e+00 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 -2.2563e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 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 -1.2307e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.9496e-09 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) 0 -1000 0 -----------------------------Solution composition------------------------------ @@ -28651,122 +28618,122 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.235 Charge balance - pe = 11.669 Adjusted to redox equilibrium + pe = 0.081 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 2.006e-03 Total CO2 (mol/kg) = 4.408e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.429e-14 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.501e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 16 + Iterations = 5 Total H = 1.110126e+02 Total O = 5.540564e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 6.146e-07 5.816e-07 -6.211 -6.235 -0.024 0.00 OH- 1.821e-08 1.714e-08 -7.740 -7.766 -0.026 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.450 -121.450 0.000 (0) +C(-4) 1.780e-29 + CH4 1.780e-29 1.781e-29 -28.750 -28.749 0.000 (0) C(4) 4.408e-03 CO2 2.414e-03 2.416e-03 -2.617 -2.617 0.000 (0) HCO3- 1.953e-03 1.840e-03 -2.709 -2.735 -0.026 (0) CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0) CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0) - HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0) CO3-2 1.880e-07 1.481e-07 -6.726 -6.830 -0.104 (0) CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) - CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) C[18O]2 1.044e-08 1.044e-08 -7.981 -7.981 0.000 (0) HCO[18O]2- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) - HC[18O]O[18O]- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) HC[18O]2O- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) + HC[18O]O[18O]- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) Ca 1.003e-03 Ca+2 9.830e-04 7.781e-04 -3.007 -3.109 -0.102 (0) CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0) CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0) CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0) CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) - CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0) CaCO2[18O] 1.158e-09 1.158e-09 -8.936 -8.936 0.000 (0) -H(0) 2.210e-39 - H2 1.105e-39 1.106e-39 -38.957 -38.956 0.000 (0) -O(0) 6.812e-15 - O2 3.393e-15 3.395e-15 -14.469 -14.469 0.000 (0) - O[18O] 1.354e-17 1.355e-17 -16.868 -16.868 0.000 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.412 -123.412 0.000 (0) +H(0) 3.309e-16 + H2 1.654e-16 1.656e-16 -15.781 -15.781 0.000 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -60.820 -60.820 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -63.219 -63.219 0.000 (0) +[13C](-4) 1.945e-31 + [13C]H4 1.945e-31 1.946e-31 -30.711 -30.711 0.000 (0) [13C](4) 4.835e-05 [13C]O2 2.638e-05 2.639e-05 -4.579 -4.578 0.000 (0) H[13C]O3- 2.152e-05 2.027e-05 -4.667 -4.693 -0.026 (0) CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0) [13C]O[18O] 1.097e-07 1.098e-07 -6.960 -6.960 0.000 (0) H[13C]O2[18O]- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) - H[13C][18O]O2- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) H[13C]O[18O]O- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) + H[13C][18O]O2- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0) [13C]O3-2 2.069e-09 1.629e-09 -8.684 -8.788 -0.104 (0) CaH[13C]O2[18O]+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) CaH[13C]O[18O]O+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) CaH[13C][18O]O2+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) [13C][18O]2 1.140e-10 1.141e-10 -9.943 -9.943 0.000 (0) + H[13C]O[18O]2- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) H[13C][18O]2O- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) H[13C][18O]O[18O]- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) - H[13C]O[18O]2- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -133.489 -133.489 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -40.789 -40.788 0.000 (0) [14C](4) 4.061e-15 [14C]O2 2.207e-15 2.208e-15 -14.656 -14.656 0.000 (0) H[14C]O3- 1.816e-15 1.711e-15 -14.741 -14.767 -0.026 (0) CaH[14C]O3+ 1.801e-17 1.699e-17 -16.745 -16.770 -0.025 (0) [14C]O[18O] 9.176e-18 9.182e-18 -17.037 -17.037 0.000 (0) - H[14C]O[18O]O- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) H[14C]O2[18O]- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) + H[14C]O[18O]O- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) H[14C][18O]O2- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) Ca[14C]O3 1.794e-19 1.795e-19 -18.746 -18.746 0.000 (0) [14C]O3-2 1.743e-19 1.373e-19 -18.759 -18.862 -0.104 (0) - CaH[14C]O[18O]O+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) CaH[14C]O2[18O]+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) + CaH[14C]O[18O]O+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) CaH[14C][18O]O2+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) [14C][18O]2 9.539e-21 9.545e-21 -20.021 -20.020 0.000 (0) - H[14C][18O]O[18O]- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) - H[14C][18O]2O- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) H[14C]O[18O]2- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) + H[14C][18O]2O- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) + H[14C][18O]O[18O]- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0) HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) - HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) -[18O](0) 1.356e-17 - O[18O] 1.354e-17 1.355e-17 -16.868 -16.868 0.000 (0) - [18O]2 1.351e-20 1.351e-20 -19.869 -19.869 0.000 (0) + HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -63.219 -63.219 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -66.220 -66.220 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) -120.55 -123.41 -2.86 [13C]H4 + [13C]H4(g) -27.85 -30.71 -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) -130.63 -133.49 -2.86 [14C]H4 + [14C]H4(g) -37.93 -40.79 -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) -17.58 -19.87 -2.29 [18O]2 + [18O]2(g) -63.93 -66.22 -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] @@ -28780,14 +28747,14 @@ O(0) 6.812e-15 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) -118.59 -121.45 -2.86 CH4 + CH4(g) -25.89 -28.75 -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) -35.81 -38.96 -3.15 H2 + H2(g) -12.63 -15.78 -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) -11.58 -14.47 -2.89 O2 - O[18O](g) -14.28 -17.17 -2.89 O[18O] + O2(g) -57.93 -60.82 -2.89 O2 + O[18O](g) -60.63 -63.52 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -28874,12 +28841,12 @@ Calcite 0.00e+00 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 -2.2328e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 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 -2.4686e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.9934e-09 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 @@ -28896,44 +28863,44 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.503 Charge balance - pe = 11.530 Adjusted to redox equilibrium + pe = 11.499 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 4.428e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 3.009e-03 Total CO2 (mol/kg) = 4.904e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.478e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.766e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Iterations = 17 Total H = 1.110126e+02 Total O = 5.540714e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 3.351e-07 3.139e-07 -6.475 -6.503 -0.028 0.00 OH- 3.415e-08 3.176e-08 -7.467 -7.498 -0.032 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.581 -122.581 0.000 (0) + CH4 0.000e+00 0.000e+00 -122.333 -122.333 0.000 (0) C(4) 4.904e-03 HCO3- 2.915e-03 2.713e-03 -2.535 -2.567 -0.031 (0) CO2 1.921e-03 1.923e-03 -2.716 -2.716 0.000 (0) CaHCO3+ 4.102e-05 3.825e-05 -4.387 -4.417 -0.030 (0) CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0) HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) - HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0) CO3-2 5.390e-07 4.046e-07 -6.268 -6.393 -0.125 (0) CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) - HC[18O]2O- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) HCO[18O]2- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) + HC[18O]2O- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) HC[18O]O[18O]- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) C[18O]2 8.305e-09 8.314e-09 -8.081 -8.080 0.000 (0) Ca 1.504e-03 @@ -28942,76 +28909,76 @@ Ca 1.504e-03 CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0) CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0) CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) - CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) + CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0) CaCO2[18O] 4.490e-09 4.494e-09 -8.348 -8.347 0.000 (0) -H(0) 1.220e-39 - H2 6.100e-40 6.106e-40 -39.215 -39.214 0.000 (0) -O(0) 2.234e-14 - O2 1.112e-14 1.114e-14 -13.954 -13.953 0.000 (0) - O[18O] 4.439e-17 4.443e-17 -16.353 -16.352 0.000 (0) +H(0) 1.407e-39 + H2 7.037e-40 7.044e-40 -39.153 -39.152 0.000 (0) +O(0) 1.679e-14 + O2 8.360e-15 8.369e-15 -14.078 -14.077 0.000 (0) + O[18O] 3.336e-17 3.339e-17 -16.477 -16.476 0.000 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.542 -124.542 0.000 (0) + [13C]H4 0.000e+00 0.000e+00 -124.294 -124.294 0.000 (0) [13C](4) 5.391e-05 H[13C]O3- 3.215e-05 2.993e-05 -4.493 -4.524 -0.031 (0) [13C]O2 2.101e-05 2.103e-05 -4.678 -4.677 0.000 (0) CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0) [13C]O[18O] 8.736e-08 8.745e-08 -7.059 -7.058 0.000 (0) H[13C]O2[18O]- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) - H[13C][18O]O2- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) H[13C]O[18O]O- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) + H[13C][18O]O2- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0) [13C]O3-2 5.937e-09 4.456e-09 -8.226 -8.351 -0.125 (0) + CaH[13C]O2[18O]+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) CaH[13C]O[18O]O+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) CaH[13C][18O]O2+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) - CaH[13C]O2[18O]+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) H[13C]O[18O]2- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) H[13C][18O]2O- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) H[13C][18O]O[18O]- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) [13C][18O]2 9.082e-11 9.091e-11 -10.042 -10.041 0.000 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.668 -134.667 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -134.420 -134.419 0.000 (0) [14C](4) 4.061e-15 H[14C]O3- 2.430e-15 2.262e-15 -14.614 -14.645 -0.031 (0) [14C]O2 1.574e-15 1.576e-15 -14.803 -14.802 0.000 (0) CaH[14C]O3+ 3.420e-17 3.189e-17 -16.466 -16.496 -0.030 (0) [14C]O[18O] 6.547e-18 6.553e-18 -17.184 -17.184 0.000 (0) - H[14C]O[18O]O- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) H[14C]O2[18O]- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) + H[14C]O[18O]O- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) H[14C][18O]O2- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) Ca[14C]O3 6.236e-19 6.242e-19 -18.205 -18.205 0.000 (0) [14C]O3-2 4.481e-19 3.364e-19 -18.349 -18.473 -0.125 (0) CaH[14C]O2[18O]+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) - CaH[14C][18O]O2+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) CaH[14C]O[18O]O+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) + CaH[14C][18O]O2+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) H[14C]O[18O]2- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) - H[14C][18O]O[18O]- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) H[14C][18O]2O- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) + H[14C][18O]O[18O]- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) [14C][18O]2 6.806e-21 6.813e-21 -20.167 -20.167 0.000 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0) - HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) - HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) -[18O](0) 4.448e-17 - O[18O] 4.439e-17 4.443e-17 -16.353 -16.352 0.000 (0) - [18O]2 4.428e-20 4.433e-20 -19.354 -19.353 0.000 (0) + HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) +[18O](0) 3.343e-17 + O[18O] 3.336e-17 3.339e-17 -16.477 -16.476 0.000 (0) + [18O]2 3.328e-20 3.331e-20 -19.478 -19.477 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) -121.68 -124.54 -2.86 [13C]H4 + [13C]H4(g) -121.43 -124.29 -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) -131.81 -134.67 -2.86 [14C]H4 + [14C]H4(g) -131.56 -134.42 -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) -17.06 -19.35 -2.29 [18O]2 + [18O]2(g) -17.19 -19.48 -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] @@ -29025,14 +28992,14 @@ O(0) 2.234e-14 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) -119.72 -122.58 -2.86 CH4 + CH4(g) -119.47 -122.33 -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) -36.06 -39.21 -3.15 H2 + H2(g) -36.00 -39.15 -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) -11.06 -13.95 -2.89 O2 - O[18O](g) -13.76 -16.65 -2.89 O[18O] + O2(g) -11.18 -14.08 -2.89 O2 + O[18O](g) -13.89 -16.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -29119,12 +29086,12 @@ Calcite 0.00e+00 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2771e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 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 -1.9482e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -2.0204e-09 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 @@ -29141,14 +29108,14 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance - pe = 11.307 Adjusted to redox equilibrium + pe = 11.241 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 5.871e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.012e-03 Total CO2 (mol/kg) = 5.400e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+02 @@ -29157,28 +29124,28 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.914e-07 1.778e-07 -6.718 -6.750 -0.032 0.00 OH- 6.090e-08 5.607e-08 -7.215 -7.251 -0.036 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.902 -122.902 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.370 -122.369 0.001 (0) C(4) 5.400e-03 HCO3- 3.868e-03 3.565e-03 -2.413 -2.448 -0.035 (0) CO2 1.430e-03 1.432e-03 -2.845 -2.844 0.001 (0) CaHCO3+ 6.931e-05 6.403e-05 -4.159 -4.194 -0.034 (0) HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) - HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0) CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0) CO3-2 1.300e-06 9.385e-07 -5.886 -6.028 -0.142 (0) CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) - CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) - HC[18O]2O- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) + CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) HCO[18O]2- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) + HC[18O]2O- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) HC[18O]O[18O]- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0) CO2[18O]-2 7.783e-09 5.618e-09 -8.109 -8.250 -0.142 (0) @@ -29189,30 +29156,30 @@ Ca 2.006e-03 CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0) CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0) CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) - CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0) CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0) -H(0) 1.092e-39 - H2 5.458e-40 5.466e-40 -39.263 -39.262 0.001 (0) -O(0) 2.787e-14 - O2 1.388e-14 1.390e-14 -13.858 -13.857 0.001 (0) - O[18O] 5.539e-17 5.546e-17 -16.257 -16.256 0.001 (0) +H(0) 1.483e-39 + H2 7.415e-40 7.425e-40 -39.130 -39.129 0.001 (0) +O(0) 1.510e-14 + O2 7.521e-15 7.531e-15 -14.124 -14.123 0.001 (0) + O[18O] 3.001e-17 3.005e-17 -16.523 -16.522 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.863 -124.862 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.331 -124.330 0.001 (0) [13C](4) 5.947e-05 H[13C]O3- 4.269e-05 3.935e-05 -4.370 -4.405 -0.035 (0) [13C]O2 1.564e-05 1.566e-05 -4.806 -4.805 0.001 (0) CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0) H[13C]O2[18O]- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) - H[13C][18O]O2- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) H[13C]O[18O]O- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) + H[13C][18O]O2- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) [13C]O[18O] 6.505e-08 6.514e-08 -7.187 -7.186 0.001 (0) Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0) [13C]O3-2 1.433e-08 1.034e-08 -7.844 -7.985 -0.142 (0) - CaH[13C][18O]O2+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) CaH[13C]O2[18O]+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) CaH[13C]O[18O]O+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) + CaH[13C][18O]O2+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) H[13C]O[18O]2- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) H[13C][18O]2O- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) H[13C][18O]O[18O]- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) @@ -29220,52 +29187,52 @@ O(0) 2.787e-14 [13C]O2[18O]-2 8.578e-11 6.191e-11 -10.067 -10.208 -0.142 (0) [13C][18O]2 6.763e-11 6.772e-11 -10.170 -10.169 0.001 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.031 -135.031 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.499 -134.499 0.001 (0) [14C](4) 4.061e-15 H[14C]O3- 2.922e-15 2.694e-15 -14.534 -14.570 -0.035 (0) [14C]O2 1.062e-15 1.063e-15 -14.974 -14.973 0.001 (0) CaH[14C]O3+ 5.236e-17 4.837e-17 -16.281 -16.315 -0.034 (0) - H[14C][18O]O2- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) - H[14C]O[18O]O- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) H[14C]O2[18O]- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) + H[14C]O[18O]O- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) + H[14C][18O]O2- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) [14C]O[18O] 4.414e-18 4.420e-18 -17.355 -17.355 0.001 (0) Ca[14C]O3 1.669e-18 1.671e-18 -17.777 -17.777 0.001 (0) [14C]O3-2 9.796e-19 7.070e-19 -18.009 -18.151 -0.142 (0) CaH[14C]O2[18O]+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) - CaH[14C][18O]O2+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) CaH[14C]O[18O]O+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) - H[14C][18O]O[18O]- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) - H[14C][18O]2O- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + CaH[14C][18O]O2+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) H[14C]O[18O]2- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + H[14C][18O]2O- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + H[14C][18O]O[18O]- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) Ca[14C]O2[18O] 9.991e-21 1.000e-20 -20.000 -20.000 0.001 (0) [14C]O2[18O]-2 5.863e-21 4.232e-21 -20.232 -20.373 -0.142 (0) [14C][18O]2 4.589e-21 4.595e-21 -20.338 -20.338 0.001 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) - HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0) CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) -[18O](0) 5.550e-17 - O[18O] 5.539e-17 5.546e-17 -16.257 -16.256 0.001 (0) - [18O]2 5.525e-20 5.533e-20 -19.258 -19.257 0.001 (0) +[18O](0) 3.007e-17 + O[18O] 3.001e-17 3.005e-17 -16.523 -16.522 0.001 (0) + [18O]2 2.994e-20 2.998e-20 -19.524 -19.523 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) -122.00 -124.86 -2.86 [13C]H4 + [13C]H4(g) -121.47 -124.33 -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) -132.17 -135.03 -2.86 [14C]H4 + [14C]H4(g) -131.64 -134.50 -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) -16.97 -19.26 -2.29 [18O]2 + [18O]2(g) -17.23 -19.52 -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] @@ -29279,26 +29246,20 @@ O(0) 2.787e-14 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) -120.04 -122.90 -2.86 CH4 + CH4(g) -119.51 -122.37 -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) -36.11 -39.26 -3.15 H2 + 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) -10.96 -13.86 -2.89 O2 - O[18O](g) -13.66 -16.56 -2.89 O[18O] + O2(g) -11.23 -14.12 -2.89 O2 + O[18O](g) -13.93 -16.82 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 5. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -29382,12 +29343,12 @@ Calcite 5.60e-05 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 -2.2434e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2455e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6868e-09 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 @@ -29407,46 +29368,46 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.973 Adjusted to redox equilibrium + pe = 10.983 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.841e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 102 (203 overall) + Iterations = 80 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.294 -122.294 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.379 -122.378 0.001 (0) C(4) 5.841e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.976e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.802e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -29454,50 +29415,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.695e-39 - H2 8.475e-40 8.489e-40 -39.072 -39.071 0.001 (0) -O(0) 1.155e-14 - O2 5.753e-15 5.762e-15 -14.240 -14.239 0.001 (0) - O[18O] 2.295e-17 2.299e-17 -16.639 -16.638 0.001 (0) +H(0) 1.614e-39 + H2 8.071e-40 8.085e-40 -39.093 -39.092 0.001 (0) +O(0) 1.273e-14 + O2 6.342e-15 6.352e-15 -14.198 -14.197 0.001 (0) + O[18O] 2.531e-17 2.535e-17 -16.597 -16.596 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.255 -124.254 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.340 -124.339 0.001 (0) [13C](4) 6.441e-05 H[13C]O3- 5.195e-05 4.753e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.090e-05 1.092e-05 -4.962 -4.962 0.001 (0) CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0) - H[13C][18O]O2- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) - H[13C]O[18O]O- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) H[13C]O2[18O]- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + H[13C]O[18O]O- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + H[13C][18O]O2- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) [13C]O[18O] 4.534e-08 4.542e-08 -7.343 -7.343 0.001 (0) [13C]O3-2 3.090e-08 2.164e-08 -7.510 -7.665 -0.155 (0) - CaH[13C][18O]O2+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) CaH[13C]O2[18O]+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) CaH[13C]O[18O]O+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) + CaH[13C][18O]O2+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) Ca[13C]O2[18O] 3.605e-10 3.611e-10 -9.443 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]O[18O]- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.849e-10 1.295e-10 -9.733 -9.888 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.463 -134.462 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.547 -134.547 0.001 (0) [14C](4) 4.023e-15 H[14C]O3- 3.250e-15 2.973e-15 -14.488 -14.527 -0.039 (0) [14C]O2 6.762e-16 6.773e-16 -15.170 -15.169 0.001 (0) CaH[14C]O3+ 6.862e-17 6.295e-17 -16.164 -16.201 -0.037 (0) - H[14C][18O]O2- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) - H[14C]O[18O]O- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) H[14C]O2[18O]- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + H[14C]O[18O]O- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + H[14C][18O]O2- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) Ca[14C]O3 3.762e-18 3.768e-18 -17.425 -17.424 0.001 (0) [14C]O[18O] 2.812e-18 2.816e-18 -17.551 -17.550 0.001 (0) [14C]O3-2 1.930e-18 1.352e-18 -17.715 -17.869 -0.155 (0) CaH[14C]O2[18O]+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) - CaH[14C][18O]O2+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) CaH[14C]O[18O]O+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) + CaH[14C][18O]O2+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) Ca[14C]O2[18O] 2.252e-20 2.255e-20 -19.648 -19.647 0.001 (0) H[14C]O[18O]2- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) H[14C][18O]2O- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) @@ -29506,29 +29467,29 @@ O(0) 1.155e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.300e-17 - O[18O] 2.295e-17 2.299e-17 -16.639 -16.638 0.001 (0) - [18O]2 2.290e-20 2.294e-20 -19.640 -19.639 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.536e-17 + O[18O] 2.531e-17 2.535e-17 -16.597 -16.596 0.001 (0) + [18O]2 2.524e-20 2.529e-20 -19.598 -19.597 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) -121.39 -124.25 -2.86 [13C]H4 + [13C]H4(g) -121.48 -124.34 -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) -19.07 -20.57 -1.50 [14C][18O]2 - [14C]H4(g) -131.60 -134.46 -2.86 [14C]H4 + [14C]H4(g) -131.69 -134.55 -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) -17.35 -19.64 -2.29 [18O]2 + [18O]2(g) -17.31 -19.60 -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] @@ -29542,14 +29503,14 @@ O(0) 1.155e-14 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) -119.43 -122.29 -2.86 CH4 + CH4(g) -119.52 -122.38 -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) -35.92 -39.07 -3.15 H2 + 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) -11.35 -14.24 -2.89 O2 - O[18O](g) -14.05 -16.94 -2.89 O[18O] + O2(g) -11.30 -14.20 -2.89 O2 + O[18O](g) -14.00 -16.90 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -29639,12 +29600,12 @@ Calcite 5.56e-04 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 -2.2541e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2552e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 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 -1.6117e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5969e-09 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 @@ -29664,35 +29625,35 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.754 Adjusted to redox equilibrium + pe = 10.893 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.841e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Iterations = 5 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.543 -120.542 0.001 (0) + CH4 0.000e+00 0.000e+00 -121.655 -121.655 0.001 (0) C(4) 5.841e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -29701,9 +29662,9 @@ C(4) 5.841e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -29711,23 +29672,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.645e-39 - H2 2.322e-39 2.326e-39 -38.634 -38.633 0.001 (0) -O(0) 1.538e-15 - O2 7.659e-16 7.672e-16 -15.116 -15.115 0.001 (0) - O[18O] 3.056e-18 3.061e-18 -17.515 -17.514 0.001 (0) +H(0) 2.449e-39 + H2 1.224e-39 1.226e-39 -38.912 -38.911 0.001 (0) +O(0) 5.535e-15 + O2 2.756e-15 2.761e-15 -14.560 -14.559 0.001 (0) + O[18O] 1.100e-17 1.102e-17 -16.959 -16.958 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -122.503 -122.503 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -123.616 -123.615 0.001 (0) [13C](4) 6.447e-05 H[13C]O3- 5.200e-05 4.757e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.091e-05 1.093e-05 -4.962 -4.961 0.001 (0) CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0) - H[13C]O[18O]O- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) H[13C]O2[18O]- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) + H[13C]O[18O]O- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) H[13C][18O]O2- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) [13C]O[18O] 4.539e-08 4.546e-08 -7.343 -7.342 0.001 (0) @@ -29736,56 +29697,56 @@ O(0) 1.538e-15 CaH[13C]O[18O]O+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) CaH[13C][18O]O2+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) Ca[13C]O2[18O] 3.608e-10 3.614e-10 -9.443 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]O[18O]- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -132.747 -132.746 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -133.859 -133.858 0.001 (0) [14C](4) 3.709e-15 H[14C]O3- 2.996e-15 2.741e-15 -14.523 -14.562 -0.039 (0) [14C]O2 6.234e-16 6.244e-16 -15.205 -15.205 0.001 (0) CaH[14C]O3+ 6.326e-17 5.803e-17 -16.199 -16.236 -0.037 (0) - H[14C][18O]O2- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) - H[14C]O[18O]O- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) H[14C]O2[18O]- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) + H[14C]O[18O]O- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) + H[14C][18O]O2- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) Ca[14C]O3 3.468e-18 3.474e-18 -17.460 -17.459 0.001 (0) [14C]O[18O] 2.592e-18 2.596e-18 -17.586 -17.586 0.001 (0) [14C]O3-2 1.779e-18 1.246e-18 -17.750 -17.904 -0.155 (0) CaH[14C]O2[18O]+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) - CaH[14C][18O]O2+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) CaH[14C]O[18O]O+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) + CaH[14C][18O]O2+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) Ca[14C]O2[18O] 2.076e-20 2.079e-20 -19.683 -19.682 0.001 (0) + H[14C]O[18O]2- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) H[14C][18O]2O- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) H[14C][18O]O[18O]- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) - H[14C]O[18O]2- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) [14C]O2[18O]-2 1.065e-20 7.460e-21 -19.973 -20.127 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.062e-18 - O[18O] 3.056e-18 3.061e-18 -17.515 -17.514 0.001 (0) - [18O]2 3.049e-21 3.054e-21 -20.516 -20.515 0.001 (0) +[18O](0) 1.102e-17 + O[18O] 1.100e-17 1.102e-17 -16.959 -16.958 0.001 (0) + [18O]2 1.097e-20 1.099e-20 -19.960 -19.959 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) -119.64 -122.50 -2.86 [13C]H4 + [13C]H4(g) -120.75 -123.61 -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) -19.10 -20.60 -1.50 [14C][18O]2 - [14C]H4(g) -129.89 -132.75 -2.86 [14C]H4 + [14C]H4(g) -131.00 -133.86 -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) -18.22 -20.52 -2.29 [18O]2 + [18O]2(g) -17.67 -19.96 -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] @@ -29799,14 +29760,14 @@ O(0) 1.538e-15 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) -117.68 -120.54 -2.86 CH4 + CH4(g) -118.79 -121.65 -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) -35.48 -38.63 -3.15 H2 + H2(g) -35.76 -38.91 -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) -12.22 -15.12 -2.89 O2 - O[18O](g) -14.92 -17.82 -2.89 O[18O] + O2(g) -11.67 -14.56 -2.89 O2 + O[18O](g) -14.37 -17.26 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -29896,12 +29857,12 @@ Calcite 1.06e-03 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 -2.2671e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2345e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 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 -1.6585e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6426e-09 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 @@ -29921,46 +29882,46 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.447 Adjusted to redox equilibrium + pe = 11.211 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Iterations = 4 Total H = 1.110126e+02 Total O = 5.540996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.088 -126.087 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.198 -124.198 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -29968,81 +29929,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.033e-08 6.043e-08 -7.219 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.020 -40.020 0.001 (0) -O(0) 9.106e-13 - O2 4.535e-13 4.542e-13 -12.343 -12.343 0.001 (0) - O[18O] 1.810e-15 1.813e-15 -14.742 -14.742 0.001 (0) +H(0) 5.664e-40 + H2 2.832e-40 2.837e-40 -39.548 -39.547 0.001 (0) +O(0) 1.034e-13 + O2 5.150e-14 5.159e-14 -13.288 -13.287 0.001 (0) + O[18O] 2.055e-16 2.059e-16 -15.687 -15.686 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.048 -128.047 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.158 -126.158 0.001 (0) [13C](4) 6.452e-05 H[13C]O3- 5.204e-05 4.761e-05 -4.284 -4.322 -0.039 (0) [13C]O2 1.092e-05 1.094e-05 -4.962 -4.961 0.001 (0) CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0) H[13C]O2[18O]- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) - H[13C][18O]O2- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) H[13C]O[18O]O- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) + H[13C][18O]O2- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) Ca[13C]O3 6.033e-08 6.043e-08 -7.219 -7.219 0.001 (0) [13C]O[18O] 4.542e-08 4.550e-08 -7.343 -7.342 0.001 (0) [13C]O3-2 3.095e-08 2.168e-08 -7.509 -7.664 -0.155 (0) + CaH[13C]O2[18O]+ 2.193e-09 2.011e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.193e-09 2.011e-09 -8.659 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.193e-09 2.011e-09 -8.659 -8.696 -0.037 (0) - CaH[13C]O2[18O]+ 2.193e-09 2.011e-09 -8.659 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.611e-10 3.617e-10 -9.442 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) - H[13C][18O]2O- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) H[13C]O[18O]2- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) + H[13C][18O]2O- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) + H[13C][18O]O[18O]- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) [13C]O2[18O]-2 1.853e-10 1.298e-10 -9.732 -9.887 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.324 -138.323 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.435 -136.434 0.001 (0) [14C](4) 3.440e-15 H[14C]O3- 2.779e-15 2.542e-15 -14.556 -14.595 -0.039 (0) [14C]O2 5.782e-16 5.792e-16 -15.238 -15.237 0.001 (0) CaH[14C]O3+ 5.868e-17 5.383e-17 -16.232 -16.269 -0.037 (0) - H[14C][18O]O2- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0) - H[14C]O[18O]O- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0) H[14C]O2[18O]- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0) + H[14C]O[18O]O- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0) + H[14C][18O]O2- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0) Ca[14C]O3 3.217e-18 3.222e-18 -17.493 -17.492 0.001 (0) [14C]O[18O] 2.404e-18 2.408e-18 -17.619 -17.618 0.001 (0) [14C]O3-2 1.650e-18 1.156e-18 -17.782 -17.937 -0.155 (0) CaH[14C]O2[18O]+ 1.171e-19 1.074e-19 -18.932 -18.969 -0.037 (0) - CaH[14C][18O]O2+ 1.171e-19 1.074e-19 -18.932 -18.969 -0.037 (0) CaH[14C]O[18O]O+ 1.171e-19 1.074e-19 -18.932 -18.969 -0.037 (0) + CaH[14C][18O]O2+ 1.171e-19 1.074e-19 -18.932 -18.969 -0.037 (0) Ca[14C]O2[18O] 1.925e-20 1.929e-20 -19.715 -19.715 0.001 (0) - H[14C][18O]O[18O]- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039 (0) H[14C]O[18O]2- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039 (0) H[14C][18O]2O- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039 (0) + H[14C][18O]O[18O]- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039 (0) [14C]O2[18O]-2 9.877e-21 6.919e-21 -20.005 -20.160 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.813e-15 - O[18O] 1.810e-15 1.813e-15 -14.742 -14.742 0.001 (0) - [18O]2 1.805e-18 1.808e-18 -17.743 -17.743 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.059e-16 + O[18O] 2.055e-16 2.059e-16 -15.687 -15.686 0.001 (0) + [18O]2 2.050e-19 2.054e-19 -18.688 -18.687 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) -125.19 -128.05 -2.86 [13C]H4 + [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) -19.13 -20.64 -1.50 [14C][18O]2 - [14C]H4(g) -135.46 -138.32 -2.86 [14C]H4 + [14C]H4(g) -133.57 -136.43 -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) -15.45 -17.74 -2.29 [18O]2 + [18O]2(g) -16.40 -18.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30056,14 +30017,14 @@ O(0) 9.106e-13 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) -123.23 -126.09 -2.86 CH4 + 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) -36.87 -40.02 -3.15 H2 + 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) -9.45 -12.34 -2.89 O2 - O[18O](g) -12.15 -15.04 -2.89 O[18O] + O2(g) -10.40 -13.29 -2.89 O2 + O[18O](g) -13.10 -15.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30155,10 +30116,10 @@ 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 -2.2536e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 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 -1.6956e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6112e-09 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 @@ -30178,14 +30139,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.447 Adjusted to redox equilibrium + pe = 11.207 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+02 @@ -30194,20 +30155,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.087 -126.087 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.168 -124.167 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) @@ -30215,9 +30176,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -30225,50 +30186,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.038e-08 6.048e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.020 -40.019 0.001 (0) -O(0) 9.101e-13 - O2 4.532e-13 4.540e-13 -12.344 -12.343 0.001 (0) - O[18O] 1.809e-15 1.812e-15 -14.743 -14.742 0.001 (0) +H(0) 5.764e-40 + H2 2.882e-40 2.887e-40 -39.540 -39.540 0.001 (0) +O(0) 9.987e-14 + O2 4.974e-14 4.982e-14 -13.303 -13.303 0.001 (0) + O[18O] 1.985e-16 1.988e-16 -15.702 -15.702 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.047 -128.046 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.128 -126.127 0.001 (0) [13C](4) 6.457e-05 H[13C]O3- 5.208e-05 4.765e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.093e-05 1.095e-05 -4.961 -4.961 0.001 (0) CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0) - H[13C][18O]O2- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0) - H[13C]O[18O]O- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0) H[13C]O2[18O]- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0) + H[13C][18O]O2- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0) Ca[13C]O3 6.038e-08 6.048e-08 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.545e-08 4.553e-08 -7.342 -7.342 0.001 (0) [13C]O3-2 3.097e-08 2.170e-08 -7.509 -7.664 -0.155 (0) - CaH[13C][18O]O2+ 2.194e-09 2.013e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O2[18O]+ 2.194e-09 2.013e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.194e-09 2.013e-09 -8.659 -8.696 -0.037 (0) + CaH[13C][18O]O2+ 2.194e-09 2.013e-09 -8.659 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.614e-10 3.620e-10 -9.442 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) H[13C]O[18O]2- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]O[18O]- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.854e-10 1.299e-10 -9.732 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.354 -138.353 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.435 -136.434 0.001 (0) [14C](4) 3.208e-15 H[14C]O3- 2.591e-15 2.371e-15 -14.587 -14.625 -0.039 (0) [14C]O2 5.392e-16 5.401e-16 -15.268 -15.268 0.001 (0) CaH[14C]O3+ 5.472e-17 5.019e-17 -16.262 -16.299 -0.037 (0) - H[14C][18O]O2- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0) - H[14C]O[18O]O- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0) H[14C]O2[18O]- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0) + H[14C]O[18O]O- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0) + H[14C][18O]O2- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0) Ca[14C]O3 3.000e-18 3.005e-18 -17.523 -17.522 0.001 (0) [14C]O[18O] 2.242e-18 2.246e-18 -17.649 -17.649 0.001 (0) [14C]O3-2 1.539e-18 1.078e-18 -17.813 -17.967 -0.155 (0) CaH[14C]O2[18O]+ 1.092e-19 1.001e-19 -18.962 -18.999 -0.037 (0) - CaH[14C][18O]O2+ 1.092e-19 1.001e-19 -18.962 -18.999 -0.037 (0) CaH[14C]O[18O]O+ 1.092e-19 1.001e-19 -18.962 -18.999 -0.037 (0) + CaH[14C][18O]O2+ 1.092e-19 1.001e-19 -18.962 -18.999 -0.037 (0) Ca[14C]O2[18O] 1.795e-20 1.798e-20 -19.746 -19.745 0.001 (0) H[14C]O[18O]2- 1.031e-20 9.437e-21 -19.987 -20.025 -0.039 (0) H[14C][18O]2O- 1.031e-20 9.437e-21 -19.987 -20.025 -0.039 (0) @@ -30277,29 +30238,29 @@ O(0) 9.101e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.812e-15 - O[18O] 1.809e-15 1.812e-15 -14.743 -14.742 0.001 (0) - [18O]2 1.804e-18 1.807e-18 -17.744 -17.743 0.001 (0) +[18O](0) 1.989e-16 + O[18O] 1.985e-16 1.988e-16 -15.702 -15.702 0.001 (0) + [18O]2 1.980e-19 1.983e-19 -18.703 -18.703 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) -125.19 -128.05 -2.86 [13C]H4 + [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) -19.16 -20.67 -1.50 [14C][18O]2 - [14C]H4(g) -135.49 -138.35 -2.86 [14C]H4 + [14C]H4(g) -133.57 -136.43 -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) -15.45 -17.74 -2.29 [18O]2 + [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) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30313,14 +30274,14 @@ O(0) 9.101e-13 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) -123.23 -126.09 -2.86 CH4 + 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) -36.87 -40.02 -3.15 H2 + 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) -9.45 -12.34 -2.89 O2 - O[18O](g) -12.15 -15.04 -2.89 O[18O] + O2(g) -10.41 -13.30 -2.89 O2 + O[18O](g) -13.11 -16.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30410,12 +30371,12 @@ Calcite 2.06e-03 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 -2.248e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2489e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 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 -1.7782e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6954e-09 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 @@ -30435,14 +30396,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.448 Adjusted to redox equilibrium + pe = 11.221 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.823e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -30451,30 +30412,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.094 -126.093 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.281 -124.280 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -30482,23 +30443,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.100e-06 1.009e-06 -5.958 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.041e-08 6.051e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.022 -40.021 0.001 (0) -O(0) 9.169e-13 - O2 4.566e-13 4.574e-13 -12.340 -12.340 0.001 (0) - O[18O] 1.822e-15 1.825e-15 -14.739 -14.739 0.001 (0) +H(0) 5.403e-40 + H2 2.701e-40 2.706e-40 -39.568 -39.568 0.001 (0) +O(0) 1.137e-13 + O2 5.662e-14 5.671e-14 -13.247 -13.246 0.001 (0) + O[18O] 2.259e-16 2.263e-16 -15.646 -15.645 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.053 -128.052 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.240 -126.239 0.001 (0) [13C](4) 6.461e-05 H[13C]O3- 5.211e-05 4.768e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.100e-06 1.009e-06 -5.958 -5.996 -0.037 (0) - H[13C]O[18O]O- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039 (0) H[13C]O2[18O]- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039 (0) H[13C][18O]O2- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039 (0) Ca[13C]O3 6.041e-08 6.051e-08 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.548e-08 4.556e-08 -7.342 -7.341 0.001 (0) @@ -30507,56 +30468,56 @@ O(0) 9.169e-13 CaH[13C]O[18O]O+ 2.196e-09 2.014e-09 -8.658 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.196e-09 2.014e-09 -8.658 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.616e-10 3.622e-10 -9.442 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) H[13C]O[18O]2- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]O[18O]- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.855e-10 1.300e-10 -9.732 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.389 -138.388 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.575 -136.575 0.001 (0) [14C](4) 3.005e-15 H[14C]O3- 2.427e-15 2.221e-15 -14.615 -14.654 -0.039 (0) [14C]O2 5.051e-16 5.059e-16 -15.297 -15.296 0.001 (0) CaH[14C]O3+ 5.126e-17 4.702e-17 -16.290 -16.328 -0.037 (0) - H[14C][18O]O2- 4.843e-18 4.430e-18 -17.315 -17.354 -0.039 (0) - H[14C]O[18O]O- 4.843e-18 4.430e-18 -17.315 -17.354 -0.039 (0) H[14C]O2[18O]- 4.843e-18 4.430e-18 -17.315 -17.354 -0.039 (0) + H[14C]O[18O]O- 4.843e-18 4.430e-18 -17.315 -17.354 -0.039 (0) + H[14C][18O]O2- 4.843e-18 4.430e-18 -17.315 -17.354 -0.039 (0) Ca[14C]O3 2.810e-18 2.814e-18 -17.551 -17.551 0.001 (0) [14C]O[18O] 2.100e-18 2.104e-18 -17.678 -17.677 0.001 (0) [14C]O3-2 1.441e-18 1.010e-18 -17.841 -17.996 -0.155 (0) CaH[14C]O2[18O]+ 1.023e-19 9.381e-20 -18.990 -19.028 -0.037 (0) - CaH[14C][18O]O2+ 1.023e-19 9.381e-20 -18.990 -19.028 -0.037 (0) CaH[14C]O[18O]O+ 1.023e-19 9.381e-20 -18.990 -19.028 -0.037 (0) + CaH[14C][18O]O2+ 1.023e-19 9.381e-20 -18.990 -19.028 -0.037 (0) Ca[14C]O2[18O] 1.682e-20 1.685e-20 -19.774 -19.774 0.001 (0) + H[14C]O[18O]2- 9.662e-21 8.840e-21 -20.015 -20.054 -0.039 (0) H[14C][18O]2O- 9.662e-21 8.840e-21 -20.015 -20.054 -0.039 (0) H[14C][18O]O[18O]- 9.662e-21 8.840e-21 -20.015 -20.054 -0.039 (0) - H[14C]O[18O]2- 9.662e-21 8.840e-21 -20.015 -20.054 -0.039 (0) [14C]O2[18O]-2 8.628e-21 6.044e-21 -20.064 -20.219 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.826e-15 - O[18O] 1.822e-15 1.825e-15 -14.739 -14.739 0.001 (0) - [18O]2 1.818e-18 1.821e-18 -17.740 -17.740 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.264e-16 + O[18O] 2.259e-16 2.263e-16 -15.646 -15.645 0.001 (0) + [18O]2 2.254e-19 2.257e-19 -18.647 -18.646 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) -125.19 -128.05 -2.86 [13C]H4 + [13C]H4(g) -123.38 -126.24 -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) -19.19 -20.70 -1.50 [14C][18O]2 - [14C]H4(g) -135.53 -138.39 -2.86 [14C]H4 + [14C]H4(g) -133.71 -136.57 -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) -15.45 -17.74 -2.29 [18O]2 + [18O]2(g) -16.36 -18.65 -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] @@ -30570,14 +30531,14 @@ O(0) 9.169e-13 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) -123.23 -126.09 -2.86 CH4 + CH4(g) -121.42 -124.28 -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) -36.87 -40.02 -3.15 H2 + 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) -9.45 -12.34 -2.89 O2 - O[18O](g) -12.15 -15.04 -2.89 O[18O] + O2(g) -10.35 -13.25 -2.89 O2 + O[18O](g) -13.05 -15.95 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30651,7 +30612,7 @@ Calcite 2.56e-03 R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9963 permil R(13C) HCO3- 1.10847e-02 -8.5432 permil - R(14C) HCO3- 4.85305e-13 41.271 pmc + R(14C) HCO3- 4.85304e-13 41.271 pmc R(18O) CO3-2 1.99518e-03 -4.9963 permil R(13C) CO3-2 1.10688e-02 -9.966 permil R(14C) CO3-2 4.83913e-13 41.153 pmc @@ -30667,12 +30628,12 @@ Calcite 2.56e-03 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 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 -1.6535e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5706e-09 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 @@ -30692,14 +30653,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.451 Adjusted to redox equilibrium + pe = 11.242 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.823e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -30708,20 +30669,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.116 -126.116 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.447 -124.446 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) @@ -30729,9 +30690,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -30739,81 +30700,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.045e-08 6.055e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.027 -40.027 0.001 (0) -O(0) 9.409e-13 - O2 4.686e-13 4.694e-13 -12.329 -12.328 0.001 (0) - O[18O] 1.870e-15 1.873e-15 -14.728 -14.727 0.001 (0) +H(0) 4.909e-40 + H2 2.454e-40 2.459e-40 -39.610 -39.609 0.001 (0) +O(0) 1.377e-13 + O2 6.858e-14 6.869e-14 -13.164 -13.163 0.001 (0) + O[18O] 2.736e-16 2.741e-16 -15.563 -15.562 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.075 -128.075 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.406 -126.405 0.001 (0) [13C](4) 6.464e-05 H[13C]O3- 5.214e-05 4.770e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0) H[13C]O2[18O]- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039 (0) - H[13C][18O]O2- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039 (0) H[13C]O[18O]O- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039 (0) + H[13C][18O]O2- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039 (0) Ca[13C]O3 6.045e-08 6.055e-08 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.551e-08 4.558e-08 -7.342 -7.341 0.001 (0) [13C]O3-2 3.101e-08 2.172e-08 -7.509 -7.663 -0.155 (0) + CaH[13C]O2[18O]+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037 (0) - CaH[13C]O2[18O]+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.618e-10 3.624e-10 -9.442 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) - H[13C][18O]2O- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) H[13C]O[18O]2- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) + H[13C][18O]2O- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) + H[13C][18O]O[18O]- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.856e-10 1.300e-10 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.438 -138.437 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.769 -136.768 0.001 (0) [14C](4) 2.826e-15 H[14C]O3- 2.283e-15 2.088e-15 -14.642 -14.680 -0.039 (0) [14C]O2 4.750e-16 4.758e-16 -15.323 -15.323 0.001 (0) CaH[14C]O3+ 4.821e-17 4.422e-17 -16.317 -16.354 -0.037 (0) - H[14C][18O]O2- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0) - H[14C]O[18O]O- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0) H[14C]O2[18O]- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0) + H[14C]O[18O]O- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0) + H[14C][18O]O2- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0) Ca[14C]O3 2.643e-18 2.647e-18 -17.578 -17.577 0.001 (0) [14C]O[18O] 1.975e-18 1.978e-18 -17.704 -17.704 0.001 (0) [14C]O3-2 1.356e-18 9.497e-19 -17.868 -18.022 -0.155 (0) CaH[14C]O2[18O]+ 9.618e-20 8.823e-20 -19.017 -19.054 -0.037 (0) - CaH[14C][18O]O2+ 9.618e-20 8.823e-20 -19.017 -19.054 -0.037 (0) CaH[14C]O[18O]O+ 9.618e-20 8.823e-20 -19.017 -19.054 -0.037 (0) + CaH[14C][18O]O2+ 9.618e-20 8.823e-20 -19.017 -19.054 -0.037 (0) Ca[14C]O2[18O] 1.582e-20 1.584e-20 -19.801 -19.800 0.001 (0) - H[14C][18O]O[18O]- 9.087e-21 8.314e-21 -20.042 -20.080 -0.039 (0) H[14C]O[18O]2- 9.087e-21 8.314e-21 -20.042 -20.080 -0.039 (0) H[14C][18O]2O- 9.087e-21 8.314e-21 -20.042 -20.080 -0.039 (0) + H[14C][18O]O[18O]- 9.087e-21 8.314e-21 -20.042 -20.080 -0.039 (0) [14C]O2[18O]-2 8.114e-21 5.684e-21 -20.091 -20.245 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.874e-15 - O[18O] 1.870e-15 1.873e-15 -14.728 -14.727 0.001 (0) - [18O]2 1.865e-18 1.868e-18 -17.729 -17.729 0.001 (0) +[18O](0) 2.742e-16 + O[18O] 2.736e-16 2.741e-16 -15.563 -15.562 0.001 (0) + [18O]2 2.730e-19 2.734e-19 -18.564 -18.563 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) -125.21 -128.07 -2.86 [13C]H4 + [13C]H4(g) -123.55 -126.41 -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) -19.22 -20.72 -1.50 [14C][18O]2 - [14C]H4(g) -135.58 -138.44 -2.86 [14C]H4 + [14C]H4(g) -133.91 -136.77 -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) -15.44 -17.73 -2.29 [18O]2 + [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 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30827,14 +30788,14 @@ O(0) 9.409e-13 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) -123.26 -126.12 -2.86 CH4 + CH4(g) -121.59 -124.45 -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) -36.88 -40.03 -3.15 H2 + 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) -9.44 -12.33 -2.89 O2 - O[18O](g) -12.14 -15.03 -2.89 O[18O] + O2(g) -10.27 -13.16 -2.89 O2 + O[18O](g) -12.97 -15.86 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30924,12 +30885,12 @@ Calcite 3.06e-03 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2752e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 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 -1.618e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6707e-09 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 @@ -30949,14 +30910,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.449 Adjusted to redox equilibrium + pe = 11.233 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.823e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -30965,30 +30926,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.107 -126.106 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.379 -124.378 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -30996,50 +30957,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.048e-08 6.058e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.025 -40.024 0.001 (0) -O(0) 9.304e-13 - O2 4.633e-13 4.641e-13 -12.334 -12.333 0.001 (0) - O[18O] 1.849e-15 1.852e-15 -14.733 -14.732 0.001 (0) +H(0) 5.105e-40 + H2 2.553e-40 2.557e-40 -39.593 -39.592 0.001 (0) +O(0) 1.273e-13 + O2 6.341e-14 6.351e-14 -13.198 -13.197 0.001 (0) + O[18O] 2.530e-16 2.534e-16 -15.597 -15.596 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.065 -128.065 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.338 -126.337 0.001 (0) [13C](4) 6.467e-05 H[13C]O3- 5.217e-05 4.773e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) - H[13C][18O]O2- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) H[13C]O2[18O]- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) + H[13C][18O]O2- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) Ca[13C]O3 6.048e-08 6.058e-08 -7.218 -7.218 0.001 (0) [13C]O[18O] 4.553e-08 4.560e-08 -7.342 -7.341 0.001 (0) [13C]O3-2 3.102e-08 2.173e-08 -7.508 -7.663 -0.155 (0) - CaH[13C][18O]O2+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) + CaH[13C][18O]O2+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.620e-10 3.626e-10 -9.441 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) - H[13C][18O]2O- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) H[13C]O[18O]2- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) + H[13C][18O]2O- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) + H[13C][18O]O[18O]- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.857e-10 1.301e-10 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.453 -138.452 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.726 -136.725 0.001 (0) [14C](4) 2.667e-15 H[14C]O3- 2.155e-15 1.971e-15 -14.667 -14.705 -0.039 (0) [14C]O2 4.483e-16 4.491e-16 -15.348 -15.348 0.001 (0) CaH[14C]O3+ 4.550e-17 4.174e-17 -16.342 -16.379 -0.037 (0) - H[14C][18O]O2- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0) - H[14C]O[18O]O- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0) H[14C]O2[18O]- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0) + H[14C]O[18O]O- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0) + H[14C][18O]O2- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0) Ca[14C]O3 2.494e-18 2.498e-18 -17.603 -17.602 0.001 (0) [14C]O[18O] 1.864e-18 1.867e-18 -17.729 -17.729 0.001 (0) [14C]O3-2 1.280e-18 8.964e-19 -17.893 -18.048 -0.155 (0) CaH[14C]O2[18O]+ 9.078e-20 8.327e-20 -19.042 -19.079 -0.037 (0) - CaH[14C][18O]O2+ 9.078e-20 8.327e-20 -19.042 -19.079 -0.037 (0) CaH[14C]O[18O]O+ 9.078e-20 8.327e-20 -19.042 -19.079 -0.037 (0) + CaH[14C][18O]O2+ 9.078e-20 8.327e-20 -19.042 -19.079 -0.037 (0) Ca[14C]O2[18O] 1.493e-20 1.495e-20 -19.826 -19.825 0.001 (0) H[14C]O[18O]2- 8.577e-21 7.847e-21 -20.067 -20.105 -0.039 (0) H[14C][18O]2O- 8.577e-21 7.847e-21 -20.067 -20.105 -0.039 (0) @@ -31048,29 +31009,29 @@ O(0) 9.304e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.853e-15 - O[18O] 1.849e-15 1.852e-15 -14.733 -14.732 0.001 (0) - [18O]2 1.844e-18 1.847e-18 -17.734 -17.733 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.535e-16 + O[18O] 2.530e-16 2.534e-16 -15.597 -15.596 0.001 (0) + [18O]2 2.524e-19 2.528e-19 -18.598 -18.597 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) -125.20 -128.06 -2.86 [13C]H4 + [13C]H4(g) -123.48 -126.34 -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) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -135.59 -138.45 -2.86 [14C]H4 + [14C]H4(g) -133.86 -136.72 -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) -15.44 -17.73 -2.29 [18O]2 + [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] @@ -31084,14 +31045,14 @@ O(0) 9.304e-13 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) -123.25 -126.11 -2.86 CH4 + CH4(g) -121.52 -124.38 -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) -36.87 -40.02 -3.15 H2 + 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) -9.44 -12.33 -2.89 O2 - O[18O](g) -12.14 -15.03 -2.89 O[18O] + O2(g) -10.30 -13.20 -2.89 O2 + O[18O](g) -13.00 -15.90 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31161,14 +31122,14 @@ Calcite 3.56e-03 R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9961 permil R(13C) CO2(aq) 1.09992e-02 -16.186 permil - R(14C) CO2(aq) 4.26251e-13 36.249 pmc + R(14C) CO2(aq) 4.26250e-13 36.249 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9961 permil R(13C) HCO3- 1.10949e-02 -7.627 permil R(14C) HCO3- 4.33699e-13 36.883 pmc R(18O) CO3-2 1.99518e-03 -4.9961 permil R(13C) CO3-2 1.10790e-02 -9.0512 permil - R(14C) CO3-2 4.32456e-13 36.777 pmc + R(14C) CO3-2 4.32455e-13 36.777 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11169e-02 -5.6615 permil R(14C) Calcite 4.35419e-13 37.029 pmc @@ -31181,12 +31142,12 @@ Calcite 3.56e-03 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 -2.2797e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2464e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 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 -1.7613e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.745e-09 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 @@ -31206,14 +31167,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.447 Adjusted to redox equilibrium + pe = 11.219 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31222,19 +31183,19 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.085 -126.084 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.263 -124.262 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -31243,9 +31204,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -31253,23 +31214,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.050e-08 6.060e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.019 -40.019 0.001 (0) -O(0) 9.074e-13 - O2 4.519e-13 4.526e-13 -12.345 -12.344 0.001 (0) - O[18O] 1.803e-15 1.806e-15 -14.744 -14.743 0.001 (0) +H(0) 5.459e-40 + H2 2.730e-40 2.734e-40 -39.564 -39.563 0.001 (0) +O(0) 1.113e-13 + O2 5.545e-14 5.554e-14 -13.256 -13.255 0.001 (0) + O[18O] 2.213e-16 2.216e-16 -15.655 -15.654 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.043 -128.043 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.221 -126.220 0.001 (0) [13C](4) 6.470e-05 H[13C]O3- 5.219e-05 4.775e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.960 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) - H[13C]O[18O]O- 1.041e-07 9.526e-08 -6.982 -7.021 -0.039 (0) H[13C]O2[18O]- 1.041e-07 9.526e-08 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.041e-07 9.526e-08 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.041e-07 9.526e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.050e-08 6.060e-08 -7.218 -7.218 0.001 (0) [13C]O[18O] 4.555e-08 4.562e-08 -7.342 -7.341 0.001 (0) @@ -31278,56 +31239,56 @@ O(0) 9.074e-13 CaH[13C]O[18O]O+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.621e-10 3.627e-10 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]O[18O]- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.301e-10 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.455 -138.454 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.633 -136.632 0.001 (0) [14C](4) 2.525e-15 H[14C]O3- 2.040e-15 1.866e-15 -14.690 -14.729 -0.039 (0) [14C]O2 4.245e-16 4.252e-16 -15.372 -15.371 0.001 (0) CaH[14C]O3+ 4.308e-17 3.952e-17 -16.366 -16.403 -0.037 (0) - H[14C][18O]O2- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0) - H[14C]O[18O]O- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0) H[14C]O2[18O]- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0) + H[14C]O[18O]O- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0) + H[14C][18O]O2- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0) Ca[14C]O3 2.362e-18 2.365e-18 -17.627 -17.626 0.001 (0) [14C]O[18O] 1.765e-18 1.768e-18 -17.753 -17.753 0.001 (0) [14C]O3-2 1.211e-18 8.487e-19 -17.917 -18.071 -0.155 (0) CaH[14C]O2[18O]+ 8.595e-20 7.885e-20 -19.066 -19.103 -0.037 (0) - CaH[14C][18O]O2+ 8.595e-20 7.885e-20 -19.066 -19.103 -0.037 (0) CaH[14C]O[18O]O+ 8.595e-20 7.885e-20 -19.066 -19.103 -0.037 (0) + CaH[14C][18O]O2+ 8.595e-20 7.885e-20 -19.066 -19.103 -0.037 (0) Ca[14C]O2[18O] 1.414e-20 1.416e-20 -19.850 -19.849 0.001 (0) + H[14C]O[18O]2- 8.121e-21 7.430e-21 -20.090 -20.129 -0.039 (0) H[14C][18O]2O- 8.121e-21 7.430e-21 -20.090 -20.129 -0.039 (0) H[14C][18O]O[18O]- 8.121e-21 7.430e-21 -20.090 -20.129 -0.039 (0) - H[14C]O[18O]2- 8.121e-21 7.430e-21 -20.090 -20.129 -0.039 (0) [14C]O2[18O]-2 7.251e-21 5.080e-21 -20.140 -20.294 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.807e-15 - O[18O] 1.803e-15 1.806e-15 -14.744 -14.743 0.001 (0) - [18O]2 1.799e-18 1.802e-18 -17.745 -17.744 0.001 (0) +[18O](0) 2.217e-16 + O[18O] 2.213e-16 2.216e-16 -15.655 -15.654 0.001 (0) + [18O]2 2.207e-19 2.211e-19 -18.656 -18.655 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) -125.18 -128.04 -2.86 [13C]H4 + [13C]H4(g) -123.36 -126.22 -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) -19.27 -20.77 -1.50 [14C][18O]2 - [14C]H4(g) -135.59 -138.45 -2.86 [14C]H4 + [14C]H4(g) -133.77 -136.63 -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) -15.45 -17.74 -2.29 [18O]2 + [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 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -31341,14 +31302,14 @@ O(0) 9.074e-13 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) -123.22 -126.08 -2.86 CH4 + CH4(g) -121.40 -124.26 -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) -36.87 -40.02 -3.15 H2 + 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) -9.45 -12.34 -2.89 O2 - O[18O](g) -12.15 -15.04 -2.89 O[18O] + O2(g) -10.36 -13.26 -2.89 O2 + O[18O](g) -13.06 -15.96 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31438,12 +31399,12 @@ Calcite 4.06e-03 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 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 -1.6089e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5905e-09 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 @@ -31463,14 +31424,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.447 Adjusted to redox equilibrium + pe = 11.231 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31479,30 +31440,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.091 -126.090 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.361 -124.361 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -31510,81 +31471,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.053e-08 6.062e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.021 -40.020 0.001 (0) -O(0) 9.138e-13 - O2 4.551e-13 4.558e-13 -12.342 -12.341 0.001 (0) - O[18O] 1.816e-15 1.819e-15 -14.741 -14.740 0.001 (0) +H(0) 5.157e-40 + H2 2.579e-40 2.583e-40 -39.589 -39.588 0.001 (0) +O(0) 1.248e-13 + O2 6.213e-14 6.224e-14 -13.207 -13.206 0.001 (0) + O[18O] 2.479e-16 2.483e-16 -15.606 -15.605 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.049 -128.049 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.320 -126.319 0.001 (0) [13C](4) 6.473e-05 H[13C]O3- 5.221e-05 4.776e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.098e-05 -4.960 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) H[13C]O2[18O]- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039 (0) - H[13C][18O]O2- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039 (0) H[13C]O[18O]O- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039 (0) + H[13C][18O]O2- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.053e-08 6.062e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.557e-08 4.564e-08 -7.341 -7.341 0.001 (0) [13C]O3-2 3.105e-08 2.175e-08 -7.508 -7.663 -0.155 (0) + CaH[13C]O2[18O]+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.623e-10 3.629e-10 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]O[18O]- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.484 -138.483 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.754 -136.753 0.001 (0) [14C](4) 2.398e-15 H[14C]O3- 1.937e-15 1.772e-15 -14.713 -14.752 -0.039 (0) [14C]O2 4.031e-16 4.037e-16 -15.395 -15.394 0.001 (0) CaH[14C]O3+ 4.090e-17 3.752e-17 -16.388 -16.426 -0.037 (0) - H[14C][18O]O2- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0) - H[14C]O[18O]O- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0) H[14C]O2[18O]- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0) + H[14C]O[18O]O- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0) + H[14C][18O]O2- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0) Ca[14C]O3 2.242e-18 2.246e-18 -17.649 -17.649 0.001 (0) [14C]O[18O] 1.676e-18 1.679e-18 -17.776 -17.775 0.001 (0) [14C]O3-2 1.150e-18 8.058e-19 -17.939 -18.094 -0.155 (0) CaH[14C]O2[18O]+ 8.161e-20 7.486e-20 -19.088 -19.126 -0.037 (0) - CaH[14C][18O]O2+ 8.161e-20 7.486e-20 -19.088 -19.126 -0.037 (0) CaH[14C]O[18O]O+ 8.161e-20 7.486e-20 -19.088 -19.126 -0.037 (0) + CaH[14C][18O]O2+ 8.161e-20 7.486e-20 -19.088 -19.126 -0.037 (0) Ca[14C]O2[18O] 1.342e-20 1.344e-20 -19.872 -19.871 0.001 (0) - H[14C][18O]O[18O]- 7.711e-21 7.054e-21 -20.113 -20.152 -0.039 (0) H[14C]O[18O]2- 7.711e-21 7.054e-21 -20.113 -20.152 -0.039 (0) H[14C][18O]2O- 7.711e-21 7.054e-21 -20.113 -20.152 -0.039 (0) + H[14C][18O]O[18O]- 7.711e-21 7.054e-21 -20.113 -20.152 -0.039 (0) [14C]O2[18O]-2 6.885e-21 4.823e-21 -20.162 -20.317 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.819e-15 - O[18O] 1.816e-15 1.819e-15 -14.741 -14.740 0.001 (0) - [18O]2 1.811e-18 1.814e-18 -17.742 -17.741 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.484e-16 + O[18O] 2.479e-16 2.483e-16 -15.606 -15.605 0.001 (0) + [18O]2 2.473e-19 2.477e-19 -18.607 -18.606 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) -125.19 -128.05 -2.86 [13C]H4 + [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) -135.62 -138.48 -2.86 [14C]H4 + [14C]H4(g) -133.89 -136.75 -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) -15.45 -17.74 -2.29 [18O]2 + [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 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -31598,14 +31559,14 @@ O(0) 9.138e-13 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) -123.23 -126.09 -2.86 CH4 + 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) -36.87 -40.02 -3.15 H2 + 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) -9.45 -12.34 -2.89 O2 - O[18O](g) -12.15 -15.04 -2.89 O[18O] + O2(g) -10.31 -13.21 -2.89 O2 + O[18O](g) -13.01 -15.91 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31695,12 +31656,12 @@ Calcite 4.56e-03 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 -2.2414e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2405e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 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 -1.6266e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6779e-09 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 @@ -31720,14 +31681,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.443 Adjusted to redox equilibrium + pe = 11.211 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31736,20 +31697,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.057 -126.056 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.201 -124.201 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -31757,9 +31718,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -31767,50 +31728,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.012 -40.012 0.001 (0) -O(0) 8.785e-13 - O2 4.375e-13 4.382e-13 -12.359 -12.358 0.001 (0) - O[18O] 1.746e-15 1.749e-15 -14.758 -14.757 0.001 (0) +H(0) 5.655e-40 + H2 2.828e-40 2.832e-40 -39.549 -39.548 0.001 (0) +O(0) 1.038e-13 + O2 5.167e-14 5.176e-14 -13.287 -13.286 0.001 (0) + O[18O] 2.062e-16 2.065e-16 -15.686 -15.685 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.015 -128.014 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.160 -126.159 0.001 (0) [13C](4) 6.475e-05 H[13C]O3- 5.223e-05 4.778e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.098e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) - H[13C][18O]O2- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0) H[13C]O2[18O]- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0) + H[13C][18O]O2- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.558e-08 4.566e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.106e-08 2.176e-08 -7.508 -7.662 -0.155 (0) - CaH[13C][18O]O2+ 2.200e-09 2.019e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.200e-09 2.019e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.200e-09 2.019e-09 -8.657 -8.695 -0.037 (0) + CaH[13C][18O]O2+ 2.200e-09 2.019e-09 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.624e-10 3.630e-10 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]O[18O]- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.859e-10 1.302e-10 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.471 -138.470 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.615 -136.615 0.001 (0) [14C](4) 2.283e-15 H[14C]O3- 1.844e-15 1.687e-15 -14.734 -14.773 -0.039 (0) [14C]O2 3.837e-16 3.843e-16 -15.416 -15.415 0.001 (0) CaH[14C]O3+ 3.894e-17 3.572e-17 -16.410 -16.447 -0.037 (0) - H[14C][18O]O2- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0) - H[14C]O[18O]O- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0) H[14C]O2[18O]- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0) + H[14C]O[18O]O- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0) + H[14C][18O]O2- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0) Ca[14C]O3 2.135e-18 2.138e-18 -17.671 -17.670 0.001 (0) [14C]O[18O] 1.595e-18 1.598e-18 -17.797 -17.796 0.001 (0) [14C]O3-2 1.095e-18 7.671e-19 -17.961 -18.115 -0.155 (0) CaH[14C]O2[18O]+ 7.769e-20 7.127e-20 -19.110 -19.147 -0.037 (0) - CaH[14C][18O]O2+ 7.769e-20 7.127e-20 -19.110 -19.147 -0.037 (0) CaH[14C]O[18O]O+ 7.769e-20 7.127e-20 -19.110 -19.147 -0.037 (0) + CaH[14C][18O]O2+ 7.769e-20 7.127e-20 -19.110 -19.147 -0.037 (0) Ca[14C]O2[18O] 1.278e-20 1.280e-20 -19.894 -19.893 0.001 (0) H[14C]O[18O]2- 7.340e-21 6.715e-21 -20.134 -20.173 -0.039 (0) H[14C][18O]2O- 7.340e-21 6.715e-21 -20.134 -20.173 -0.039 (0) @@ -31819,29 +31780,29 @@ O(0) 8.785e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.749e-15 - O[18O] 1.746e-15 1.749e-15 -14.758 -14.757 0.001 (0) - [18O]2 1.742e-18 1.744e-18 -17.759 -17.758 0.001 (0) +[18O](0) 2.066e-16 + O[18O] 2.062e-16 2.065e-16 -15.686 -15.685 0.001 (0) + [18O]2 2.057e-19 2.060e-19 -18.687 -18.686 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) -125.15 -128.01 -2.86 [13C]H4 + [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) -19.31 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -135.61 -138.47 -2.86 [14C]H4 + [14C]H4(g) -133.75 -136.61 -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) -15.47 -17.76 -2.29 [18O]2 + [18O]2(g) -16.40 -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] @@ -31855,14 +31816,14 @@ O(0) 8.785e-13 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) -123.20 -126.06 -2.86 CH4 + 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) -36.86 -40.01 -3.15 H2 + 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) -9.47 -12.36 -2.89 O2 - O[18O](g) -12.17 -15.06 -2.89 O[18O] + O2(g) -10.39 -13.29 -2.89 O2 + O[18O](g) -13.09 -15.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31952,12 +31913,12 @@ Calcite 5.06e-03 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 -2.268e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 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 -1.4964e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6164e-09 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 @@ -31977,14 +31938,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.443 Adjusted to redox equilibrium + pe = 11.217 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31993,30 +31954,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.055 -126.055 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.249 -124.249 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -32024,23 +31985,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.057e-08 6.067e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.012 -40.011 0.001 (0) -O(0) 8.772e-13 - O2 4.369e-13 4.376e-13 -12.360 -12.359 0.001 (0) - O[18O] 1.743e-15 1.746e-15 -14.759 -14.758 0.001 (0) +H(0) 5.500e-40 + H2 2.750e-40 2.755e-40 -39.561 -39.560 0.001 (0) +O(0) 1.097e-13 + O2 5.462e-14 5.471e-14 -13.263 -13.262 0.001 (0) + O[18O] 2.180e-16 2.183e-16 -15.662 -15.661 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.014 -128.013 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.208 -126.207 0.001 (0) [13C](4) 6.477e-05 H[13C]O3- 5.224e-05 4.780e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.097e-05 1.098e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) - H[13C]O[18O]O- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039 (0) H[13C]O2[18O]- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.057e-08 6.067e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.560e-08 4.567e-08 -7.341 -7.340 0.001 (0) @@ -32049,56 +32010,56 @@ O(0) 8.772e-13 CaH[13C]O[18O]O+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.625e-10 3.631e-10 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.490 -138.489 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.684 -136.683 0.001 (0) [14C](4) 2.178e-15 H[14C]O3- 1.759e-15 1.610e-15 -14.755 -14.793 -0.039 (0) [14C]O2 3.661e-16 3.667e-16 -15.436 -15.436 0.001 (0) CaH[14C]O3+ 3.715e-17 3.408e-17 -16.430 -16.467 -0.037 (0) - H[14C][18O]O2- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0) - H[14C]O[18O]O- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0) H[14C]O2[18O]- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0) + H[14C]O[18O]O- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0) + H[14C][18O]O2- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0) Ca[14C]O3 2.037e-18 2.040e-18 -17.691 -17.690 0.001 (0) [14C]O[18O] 1.522e-18 1.525e-18 -17.817 -17.817 0.001 (0) [14C]O3-2 1.045e-18 7.319e-19 -17.981 -18.136 -0.155 (0) CaH[14C]O2[18O]+ 7.413e-20 6.800e-20 -19.130 -19.168 -0.037 (0) - CaH[14C][18O]O2+ 7.413e-20 6.800e-20 -19.130 -19.168 -0.037 (0) CaH[14C]O[18O]O+ 7.413e-20 6.800e-20 -19.130 -19.168 -0.037 (0) + CaH[14C][18O]O2+ 7.413e-20 6.800e-20 -19.130 -19.168 -0.037 (0) Ca[14C]O2[18O] 1.219e-20 1.221e-20 -19.914 -19.913 0.001 (0) + H[14C]O[18O]2- 7.004e-21 6.407e-21 -20.155 -20.193 -0.039 (0) H[14C][18O]2O- 7.004e-21 6.407e-21 -20.155 -20.193 -0.039 (0) H[14C][18O]O[18O]- 7.004e-21 6.407e-21 -20.155 -20.193 -0.039 (0) - H[14C]O[18O]2- 7.004e-21 6.407e-21 -20.155 -20.193 -0.039 (0) [14C]O2[18O]-2 6.254e-21 4.381e-21 -20.204 -20.358 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.747e-15 - O[18O] 1.743e-15 1.746e-15 -14.759 -14.758 0.001 (0) - [18O]2 1.739e-18 1.742e-18 -17.760 -17.759 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.184e-16 + O[18O] 2.180e-16 2.183e-16 -15.662 -15.661 0.001 (0) + [18O]2 2.174e-19 2.178e-19 -18.663 -18.662 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) -125.15 -128.01 -2.86 [13C]H4 + [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) -19.33 -20.84 -1.50 [14C][18O]2 - [14C]H4(g) -135.63 -138.49 -2.86 [14C]H4 + [14C]H4(g) -133.82 -136.68 -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) -15.47 -17.76 -2.29 [18O]2 + [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] @@ -32112,14 +32073,14 @@ O(0) 8.772e-13 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) -123.19 -126.05 -2.86 CH4 + 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) -36.86 -40.01 -3.15 H2 + 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) -9.47 -12.36 -2.89 O2 - O[18O](g) -12.17 -15.06 -2.89 O[18O] + O2(g) -10.37 -13.26 -2.89 O2 + O[18O](g) -13.07 -15.96 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32209,12 +32170,12 @@ Calcite 5.56e-03 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 -2.248e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2466e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 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 -1.6765e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6591e-09 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 @@ -32234,14 +32195,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.447 Adjusted to redox equilibrium + pe = 11.241 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32250,20 +32211,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.088 -126.087 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.437 -124.436 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -32271,9 +32232,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -32281,81 +32242,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.020 -40.020 0.001 (0) -O(0) 9.108e-13 - O2 4.536e-13 4.543e-13 -12.343 -12.343 0.001 (0) - O[18O] 1.810e-15 1.813e-15 -14.742 -14.742 0.001 (0) +H(0) 4.937e-40 + H2 2.468e-40 2.473e-40 -39.608 -39.607 0.001 (0) +O(0) 1.361e-13 + O2 6.780e-14 6.791e-14 -13.169 -13.168 0.001 (0) + O[18O] 2.706e-16 2.710e-16 -15.568 -15.567 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.046 -128.045 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.395 -126.395 0.001 (0) [13C](4) 6.479e-05 H[13C]O3- 5.226e-05 4.781e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0) H[13C]O2[18O]- 1.043e-07 9.539e-08 -6.982 -7.020 -0.039 (0) - H[13C][18O]O2- 1.043e-07 9.539e-08 -6.982 -7.020 -0.039 (0) H[13C]O[18O]O- 1.043e-07 9.539e-08 -6.982 -7.020 -0.039 (0) + H[13C][18O]O2- 1.043e-07 9.539e-08 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.561e-08 4.569e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.108e-08 2.177e-08 -7.508 -7.662 -0.155 (0) + CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.626e-10 3.632e-10 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.542 -138.541 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.891 -136.891 0.001 (0) [14C](4) 2.083e-15 H[14C]O3- 1.682e-15 1.539e-15 -14.774 -14.813 -0.039 (0) [14C]O2 3.500e-16 3.506e-16 -15.456 -15.455 0.001 (0) CaH[14C]O3+ 3.552e-17 3.259e-17 -16.449 -16.487 -0.037 (0) - H[14C][18O]O2- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0) - H[14C]O[18O]O- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0) H[14C]O2[18O]- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0) + H[14C]O[18O]O- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0) + H[14C][18O]O2- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0) Ca[14C]O3 1.947e-18 1.951e-18 -17.711 -17.710 0.001 (0) [14C]O[18O] 1.456e-18 1.458e-18 -17.837 -17.836 0.001 (0) [14C]O3-2 9.990e-19 6.998e-19 -18.000 -18.155 -0.155 (0) CaH[14C]O2[18O]+ 7.088e-20 6.502e-20 -19.150 -19.187 -0.037 (0) - CaH[14C][18O]O2+ 7.088e-20 6.502e-20 -19.150 -19.187 -0.037 (0) CaH[14C]O[18O]O+ 7.088e-20 6.502e-20 -19.150 -19.187 -0.037 (0) + CaH[14C][18O]O2+ 7.088e-20 6.502e-20 -19.150 -19.187 -0.037 (0) Ca[14C]O2[18O] 1.166e-20 1.168e-20 -19.933 -19.933 0.001 (0) - H[14C][18O]O[18O]- 6.697e-21 6.127e-21 -20.174 -20.213 -0.039 (0) H[14C]O[18O]2- 6.697e-21 6.127e-21 -20.174 -20.213 -0.039 (0) H[14C][18O]2O- 6.697e-21 6.127e-21 -20.174 -20.213 -0.039 (0) + H[14C][18O]O[18O]- 6.697e-21 6.127e-21 -20.174 -20.213 -0.039 (0) [14C]O2[18O]-2 5.980e-21 4.189e-21 -20.223 -20.378 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.814e-15 - O[18O] 1.810e-15 1.813e-15 -14.742 -14.742 0.001 (0) - [18O]2 1.806e-18 1.809e-18 -17.743 -17.743 0.001 (0) +[18O](0) 2.711e-16 + O[18O] 2.706e-16 2.710e-16 -15.568 -15.567 0.001 (0) + [18O]2 2.699e-19 2.703e-19 -18.569 -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) -125.19 -128.05 -2.86 [13C]H4 + [13C]H4(g) -123.53 -126.39 -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) -135.68 -138.54 -2.86 [14C]H4 + [14C]H4(g) -134.03 -136.89 -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) -15.45 -17.74 -2.29 [18O]2 + [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] @@ -32369,14 +32330,14 @@ O(0) 9.108e-13 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) -123.23 -126.09 -2.86 CH4 + 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) -36.87 -40.02 -3.15 H2 + 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) -9.45 -12.34 -2.89 O2 - O[18O](g) -12.15 -15.04 -2.89 O[18O] + O2(g) -10.28 -13.17 -2.89 O2 + O[18O](g) -12.98 -15.87 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32466,12 +32427,12 @@ Calcite 6.06e-03 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 -2.2493e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2469e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 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 -1.7258e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7744e-09 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 @@ -32491,14 +32452,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.449 Adjusted to redox equilibrium + pe = 11.269 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32507,30 +32468,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.106 -126.105 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.661 -124.661 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -32538,50 +32499,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.060e-08 6.070e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.025 -40.024 0.001 (0) -O(0) 9.297e-13 - O2 4.630e-13 4.637e-13 -12.334 -12.334 0.001 (0) - O[18O] 1.847e-15 1.851e-15 -14.733 -14.733 0.001 (0) +H(0) 4.339e-40 + H2 2.170e-40 2.173e-40 -39.664 -39.663 0.001 (0) +O(0) 1.762e-13 + O2 8.777e-14 8.792e-14 -13.057 -13.056 0.001 (0) + O[18O] 3.502e-16 3.508e-16 -15.456 -15.455 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.064 -128.063 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.619 -126.619 0.001 (0) [13C](4) 6.481e-05 H[13C]O3- 5.227e-05 4.782e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.995 -0.037 (0) - H[13C][18O]O2- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0) H[13C]O2[18O]- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0) + H[13C][18O]O2- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.060e-08 6.070e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.562e-08 4.570e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.109e-08 2.178e-08 -7.507 -7.662 -0.155 (0) - CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) + CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.627e-10 3.633e-10 -9.440 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.579 -138.578 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.134 -137.133 0.001 (0) [14C](4) 1.995e-15 H[14C]O3- 1.612e-15 1.474e-15 -14.793 -14.831 -0.039 (0) [14C]O2 3.353e-16 3.359e-16 -15.475 -15.474 0.001 (0) CaH[14C]O3+ 3.403e-17 3.122e-17 -16.468 -16.506 -0.037 (0) - H[14C][18O]O2- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0) - H[14C]O[18O]O- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0) H[14C]O2[18O]- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0) + H[14C]O[18O]O- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0) + H[14C][18O]O2- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0) Ca[14C]O3 1.866e-18 1.869e-18 -17.729 -17.728 0.001 (0) [14C]O[18O] 1.394e-18 1.397e-18 -17.856 -17.855 0.001 (0) [14C]O3-2 9.570e-19 6.704e-19 -18.019 -18.174 -0.155 (0) CaH[14C]O2[18O]+ 6.790e-20 6.229e-20 -19.168 -19.206 -0.037 (0) - CaH[14C][18O]O2+ 6.790e-20 6.229e-20 -19.168 -19.206 -0.037 (0) CaH[14C]O[18O]O+ 6.790e-20 6.229e-20 -19.168 -19.206 -0.037 (0) + CaH[14C][18O]O2+ 6.790e-20 6.229e-20 -19.168 -19.206 -0.037 (0) Ca[14C]O2[18O] 1.117e-20 1.119e-20 -19.952 -19.951 0.001 (0) H[14C]O[18O]2- 6.415e-21 5.869e-21 -20.193 -20.231 -0.039 (0) H[14C][18O]2O- 6.415e-21 5.869e-21 -20.193 -20.231 -0.039 (0) @@ -32590,29 +32551,29 @@ O(0) 9.297e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.851e-15 - O[18O] 1.847e-15 1.851e-15 -14.733 -14.733 0.001 (0) - [18O]2 1.843e-18 1.846e-18 -17.734 -17.734 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.509e-16 + O[18O] 3.502e-16 3.508e-16 -15.456 -15.455 0.001 (0) + [18O]2 3.494e-19 3.500e-19 -18.457 -18.456 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) -125.20 -128.06 -2.86 [13C]H4 + [13C]H4(g) -123.76 -126.62 -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) -19.37 -20.87 -1.50 [14C][18O]2 - [14C]H4(g) -135.72 -138.58 -2.86 [14C]H4 + [14C]H4(g) -134.27 -137.13 -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) -15.44 -17.73 -2.29 [18O]2 + [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] @@ -32626,14 +32587,14 @@ O(0) 9.297e-13 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) -123.25 -126.11 -2.86 CH4 + CH4(g) -121.80 -124.66 -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) -36.87 -40.02 -3.15 H2 + 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) -9.44 -12.33 -2.89 O2 - O[18O](g) -12.14 -15.03 -2.89 O[18O] + O2(g) -10.16 -13.06 -2.89 O2 + O[18O](g) -12.86 -15.76 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32723,12 +32684,12 @@ Calcite 6.56e-03 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2711e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 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 -1.6316e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8168e-09 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 @@ -32748,14 +32709,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.448 Adjusted to redox equilibrium + pe = 11.264 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32764,19 +32725,19 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.098 -126.098 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.621 -124.621 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -32785,9 +32746,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -32795,23 +32756,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.023 -40.022 0.001 (0) -O(0) 9.217e-13 - O2 4.590e-13 4.598e-13 -12.338 -12.337 0.001 (0) - O[18O] 1.832e-15 1.835e-15 -14.737 -14.736 0.001 (0) +H(0) 4.440e-40 + H2 2.220e-40 2.224e-40 -39.654 -39.653 0.001 (0) +O(0) 1.683e-13 + O2 8.381e-14 8.395e-14 -13.077 -13.076 0.001 (0) + O[18O] 3.344e-16 3.350e-16 -15.476 -15.475 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.056 -128.056 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.579 -126.578 0.001 (0) [13C](4) 6.482e-05 H[13C]O3- 5.229e-05 4.783e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) H[13C]O2[18O]- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) H[13C][18O]O2- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.563e-08 4.571e-08 -7.341 -7.340 0.001 (0) @@ -32820,56 +32781,56 @@ O(0) 9.217e-13 CaH[13C]O[18O]O+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.628e-10 3.634e-10 -9.440 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.589 -138.588 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.112 -137.111 0.001 (0) [14C](4) 1.915e-15 H[14C]O3- 1.547e-15 1.415e-15 -14.811 -14.849 -0.039 (0) [14C]O2 3.218e-16 3.223e-16 -15.492 -15.492 0.001 (0) CaH[14C]O3+ 3.266e-17 2.996e-17 -16.486 -16.523 -0.037 (0) - H[14C][18O]O2- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) - H[14C]O[18O]O- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) H[14C]O2[18O]- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) + H[14C]O[18O]O- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) + H[14C][18O]O2- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) Ca[14C]O3 1.790e-18 1.793e-18 -17.747 -17.746 0.001 (0) [14C]O[18O] 1.338e-18 1.340e-18 -17.873 -17.873 0.001 (0) [14C]O3-2 9.185e-19 6.434e-19 -18.037 -18.192 -0.155 (0) CaH[14C]O2[18O]+ 6.516e-20 5.977e-20 -19.186 -19.223 -0.037 (0) - CaH[14C][18O]O2+ 6.516e-20 5.977e-20 -19.186 -19.223 -0.037 (0) CaH[14C]O[18O]O+ 6.516e-20 5.977e-20 -19.186 -19.223 -0.037 (0) + CaH[14C][18O]O2+ 6.516e-20 5.977e-20 -19.186 -19.223 -0.037 (0) Ca[14C]O2[18O] 1.072e-20 1.073e-20 -19.970 -19.969 0.001 (0) + H[14C]O[18O]2- 6.157e-21 5.633e-21 -20.211 -20.249 -0.039 (0) H[14C][18O]2O- 6.157e-21 5.633e-21 -20.211 -20.249 -0.039 (0) H[14C][18O]O[18O]- 6.157e-21 5.633e-21 -20.211 -20.249 -0.039 (0) - H[14C]O[18O]2- 6.157e-21 5.633e-21 -20.211 -20.249 -0.039 (0) [14C]O2[18O]-2 5.497e-21 3.851e-21 -20.260 -20.414 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.835e-15 - O[18O] 1.832e-15 1.835e-15 -14.737 -14.736 0.001 (0) - [18O]2 1.827e-18 1.830e-18 -17.738 -17.737 0.001 (0) +[18O](0) 3.351e-16 + O[18O] 3.344e-16 3.350e-16 -15.476 -15.475 0.001 (0) + [18O]2 3.336e-19 3.342e-19 -18.477 -18.476 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) -125.20 -128.06 -2.86 [13C]H4 + [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) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -135.73 -138.59 -2.86 [14C]H4 + [14C]H4(g) -134.25 -137.11 -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) -15.45 -17.74 -2.29 [18O]2 + [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] @@ -32883,14 +32844,14 @@ O(0) 9.217e-13 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) -123.24 -126.10 -2.86 CH4 + 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) -36.87 -40.02 -3.15 H2 + 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) -9.45 -12.34 -2.89 O2 - O[18O](g) -12.15 -15.04 -2.89 O[18O] + O2(g) -10.18 -13.08 -2.89 O2 + O[18O](g) -12.88 -15.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32954,7 +32915,7 @@ Calcite 7.06e-03 R(18O) 1.99519e-03 -4.9936 permil R(13C) 1.11019e-02 -7.0076 permil - R(14C) 3.15137e-13 26.8 pmc + R(14C) 3.15136e-13 26.8 pmc R(18O) H2O(l) 1.99518e-03 -4.9951 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil @@ -32980,12 +32941,12 @@ Calcite 7.06e-03 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 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 -1.7006e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7503e-09 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 @@ -33005,14 +32966,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.454 Adjusted to redox equilibrium + pe = 11.294 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -33021,30 +32982,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.141 -126.141 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.863 -124.862 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -33052,81 +33013,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.063e-08 6.073e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.034 -40.033 0.001 (0) -O(0) 9.686e-13 - O2 4.824e-13 4.832e-13 -12.317 -12.316 0.001 (0) - O[18O] 1.925e-15 1.928e-15 -14.716 -14.715 0.001 (0) +H(0) 3.864e-40 + H2 1.932e-40 1.935e-40 -39.714 -39.713 0.001 (0) +O(0) 2.223e-13 + O2 1.107e-13 1.109e-13 -12.956 -12.955 0.001 (0) + O[18O] 4.417e-16 4.424e-16 -15.355 -15.354 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.099 -128.099 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.821 -126.820 0.001 (0) [13C](4) 6.484e-05 H[13C]O3- 5.230e-05 4.785e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.099e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) H[13C]O2[18O]- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039 (0) - H[13C][18O]O2- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039 (0) H[13C]O[18O]O- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039 (0) + H[13C][18O]O2- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.063e-08 6.073e-08 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.564e-08 4.572e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.110e-08 2.179e-08 -7.507 -7.662 -0.155 (0) + CaH[13C]O2[18O]+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.629e-10 3.635e-10 -9.440 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.649 -138.649 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.371 -137.370 0.001 (0) [14C](4) 1.840e-15 H[14C]O3- 1.487e-15 1.360e-15 -14.828 -14.866 -0.039 (0) [14C]O2 3.093e-16 3.099e-16 -15.510 -15.509 0.001 (0) CaH[14C]O3+ 3.139e-17 2.880e-17 -16.503 -16.541 -0.037 (0) - H[14C][18O]O2- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0) - H[14C]O[18O]O- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0) H[14C]O2[18O]- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0) + H[14C]O[18O]O- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0) + H[14C][18O]O2- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0) Ca[14C]O3 1.721e-18 1.724e-18 -17.764 -17.763 0.001 (0) [14C]O[18O] 1.286e-18 1.288e-18 -17.891 -17.890 0.001 (0) [14C]O3-2 8.829e-19 6.185e-19 -18.054 -18.209 -0.155 (0) CaH[14C]O2[18O]+ 6.264e-20 5.746e-20 -19.203 -19.241 -0.037 (0) - CaH[14C][18O]O2+ 6.264e-20 5.746e-20 -19.203 -19.241 -0.037 (0) CaH[14C]O[18O]O+ 6.264e-20 5.746e-20 -19.203 -19.241 -0.037 (0) + CaH[14C][18O]O2+ 6.264e-20 5.746e-20 -19.203 -19.241 -0.037 (0) Ca[14C]O2[18O] 1.030e-20 1.032e-20 -19.987 -19.986 0.001 (0) - H[14C][18O]O[18O]- 5.918e-21 5.414e-21 -20.228 -20.266 -0.039 (0) H[14C]O[18O]2- 5.918e-21 5.414e-21 -20.228 -20.266 -0.039 (0) H[14C][18O]2O- 5.918e-21 5.414e-21 -20.228 -20.266 -0.039 (0) + H[14C][18O]O[18O]- 5.918e-21 5.414e-21 -20.228 -20.266 -0.039 (0) [14C]O2[18O]-2 5.284e-21 3.702e-21 -20.277 -20.432 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.929e-15 - O[18O] 1.925e-15 1.928e-15 -14.716 -14.715 0.001 (0) - [18O]2 1.920e-18 1.923e-18 -17.717 -17.716 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.426e-16 + O[18O] 4.417e-16 4.424e-16 -15.355 -15.354 0.001 (0) + [18O]2 4.406e-19 4.413e-19 -18.356 -18.355 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) -125.24 -128.10 -2.86 [13C]H4 + [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) -19.41 -20.91 -1.50 [14C][18O]2 - [14C]H4(g) -135.79 -138.65 -2.86 [14C]H4 + [14C]H4(g) -134.51 -137.37 -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) -15.43 -17.72 -2.29 [18O]2 + [18O]2(g) -16.06 -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] @@ -33140,14 +33101,14 @@ O(0) 9.686e-13 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) -123.28 -126.14 -2.86 CH4 + 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) -36.88 -40.03 -3.15 H2 + 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) -9.42 -12.32 -2.89 O2 - O[18O](g) -12.12 -15.02 -2.89 O[18O] + O2(g) -10.06 -12.96 -2.89 O2 + O[18O](g) -12.76 -15.66 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -33237,12 +33198,12 @@ Calcite 7.56e-03 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 -2.2627e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2589e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 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 -1.6768e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6561e-09 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 @@ -33262,14 +33223,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.456 Adjusted to redox equilibrium + pe = 11.302 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.823e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -33278,20 +33239,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.156 -126.155 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.924 -124.924 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -33299,9 +33260,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -33309,50 +33270,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.037 -40.037 0.001 (0) -O(0) 9.849e-13 - O2 4.905e-13 4.913e-13 -12.309 -12.309 0.001 (0) - O[18O] 1.957e-15 1.960e-15 -14.708 -14.708 0.001 (0) +H(0) 3.730e-40 + H2 1.865e-40 1.868e-40 -39.729 -39.729 0.001 (0) +O(0) 2.386e-13 + O2 1.188e-13 1.190e-13 -12.925 -12.924 0.001 (0) + O[18O] 4.741e-16 4.749e-16 -15.324 -15.323 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.114 -128.113 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.882 -126.881 0.001 (0) [13C](4) 6.485e-05 H[13C]O3- 5.231e-05 4.786e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) - H[13C][18O]O2- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.565e-08 4.573e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.111e-08 2.179e-08 -7.507 -7.662 -0.155 (0) - CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.630e-10 3.636e-10 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.680 -138.680 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.449 -137.448 0.001 (0) [14C](4) 1.772e-15 H[14C]O3- 1.431e-15 1.309e-15 -14.844 -14.883 -0.039 (0) [14C]O2 2.978e-16 2.983e-16 -15.526 -15.525 0.001 (0) CaH[14C]O3+ 3.022e-17 2.772e-17 -16.520 -16.557 -0.037 (0) - H[14C][18O]O2- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0) - H[14C]O[18O]O- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0) H[14C]O2[18O]- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0) + H[14C]O[18O]O- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0) + H[14C][18O]O2- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0) Ca[14C]O3 1.657e-18 1.660e-18 -17.781 -17.780 0.001 (0) [14C]O[18O] 1.238e-18 1.240e-18 -17.907 -17.906 0.001 (0) [14C]O3-2 8.499e-19 5.954e-19 -18.071 -18.225 -0.155 (0) CaH[14C]O2[18O]+ 6.030e-20 5.532e-20 -19.220 -19.257 -0.037 (0) - CaH[14C][18O]O2+ 6.030e-20 5.532e-20 -19.220 -19.257 -0.037 (0) CaH[14C]O[18O]O+ 6.030e-20 5.532e-20 -19.220 -19.257 -0.037 (0) + CaH[14C][18O]O2+ 6.030e-20 5.532e-20 -19.220 -19.257 -0.037 (0) Ca[14C]O2[18O] 9.917e-21 9.933e-21 -20.004 -20.003 0.001 (0) H[14C]O[18O]2- 5.697e-21 5.212e-21 -20.244 -20.283 -0.039 (0) H[14C][18O]2O- 5.697e-21 5.212e-21 -20.244 -20.283 -0.039 (0) @@ -33361,29 +33322,29 @@ O(0) 9.849e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.961e-15 - O[18O] 1.957e-15 1.960e-15 -14.708 -14.708 0.001 (0) - [18O]2 1.953e-18 1.956e-18 -17.709 -17.709 0.001 (0) +[18O](0) 4.750e-16 + O[18O] 4.741e-16 4.749e-16 -15.324 -15.323 0.001 (0) + [18O]2 4.729e-19 4.737e-19 -18.325 -18.324 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) -125.25 -128.11 -2.86 [13C]H4 + [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) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -135.82 -138.68 -2.86 [14C]H4 + [14C]H4(g) -134.59 -137.45 -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) -15.42 -17.71 -2.29 [18O]2 + [18O]2(g) -16.03 -18.32 -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] @@ -33397,14 +33358,14 @@ O(0) 9.849e-13 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) -123.30 -126.16 -2.86 CH4 + 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) -36.89 -40.04 -3.15 H2 + 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) -9.42 -12.31 -2.89 O2 - O[18O](g) -12.12 -15.01 -2.89 O[18O] + O2(g) -10.03 -12.92 -2.89 O2 + O[18O](g) -12.73 -15.62 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -33478,7 +33439,7 @@ Calcite 8.06e-03 R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9948 permil R(13C) HCO3- 1.11228e-02 -5.1328 permil - R(14C) HCO3- 2.93336e-13 24.946 pmc + R(14C) HCO3- 2.93335e-13 24.946 pmc R(18O) CO3-2 1.99518e-03 -4.9948 permil R(13C) CO3-2 1.11069e-02 -6.5605 permil R(14C) CO3-2 2.92494e-13 24.874 pmc @@ -33494,12 +33455,12 @@ Calcite 8.06e-03 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 -2.228e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2575e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6124e-09 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 @@ -33519,14 +33480,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.455 Adjusted to redox equilibrium + pe = 11.296 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.823e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -33535,30 +33496,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.152 -126.152 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.882 -124.881 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -33566,23 +33527,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.065e-08 6.075e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.036 -40.036 0.001 (0) -O(0) 9.807e-13 - O2 4.884e-13 4.892e-13 -12.311 -12.310 0.001 (0) - O[18O] 1.949e-15 1.952e-15 -14.710 -14.709 0.001 (0) +H(0) 3.822e-40 + H2 1.911e-40 1.914e-40 -39.719 -39.718 0.001 (0) +O(0) 2.271e-13 + O2 1.131e-13 1.133e-13 -12.946 -12.946 0.001 (0) + O[18O] 4.514e-16 4.521e-16 -15.345 -15.345 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.110 -128.109 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.839 -126.839 0.001 (0) [13C](4) 6.486e-05 H[13C]O3- 5.232e-05 4.786e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.065e-08 6.075e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.566e-08 4.574e-08 -7.340 -7.340 0.001 (0) @@ -33591,56 +33552,56 @@ O(0) 9.807e-13 CaH[13C]O[18O]O+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.630e-10 3.636e-10 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]O[18O]- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.692 -138.692 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.422 -137.421 0.001 (0) [14C](4) 1.708e-15 H[14C]O3- 1.380e-15 1.262e-15 -14.860 -14.899 -0.039 (0) [14C]O2 2.871e-16 2.876e-16 -15.542 -15.541 0.001 (0) CaH[14C]O3+ 2.914e-17 2.673e-17 -16.536 -16.573 -0.037 (0) - H[14C][18O]O2- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0) - H[14C]O[18O]O- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0) H[14C]O2[18O]- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0) + H[14C]O[18O]O- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0) + H[14C][18O]O2- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0) Ca[14C]O3 1.597e-18 1.600e-18 -17.797 -17.796 0.001 (0) [14C]O[18O] 1.194e-18 1.196e-18 -17.923 -17.922 0.001 (0) [14C]O3-2 8.194e-19 5.740e-19 -18.087 -18.241 -0.155 (0) CaH[14C]O2[18O]+ 5.813e-20 5.333e-20 -19.236 -19.273 -0.037 (0) - CaH[14C][18O]O2+ 5.813e-20 5.333e-20 -19.236 -19.273 -0.037 (0) CaH[14C]O[18O]O+ 5.813e-20 5.333e-20 -19.236 -19.273 -0.037 (0) + CaH[14C][18O]O2+ 5.813e-20 5.333e-20 -19.236 -19.273 -0.037 (0) Ca[14C]O2[18O] 9.560e-21 9.576e-21 -20.020 -20.019 0.001 (0) + H[14C]O[18O]2- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039 (0) H[14C][18O]2O- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039 (0) H[14C][18O]O[18O]- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039 (0) - H[14C]O[18O]2- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039 (0) [14C]O2[18O]-2 4.904e-21 3.436e-21 -20.309 -20.464 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.953e-15 - O[18O] 1.949e-15 1.952e-15 -14.710 -14.709 0.001 (0) - [18O]2 1.944e-18 1.947e-18 -17.711 -17.711 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.523e-16 + O[18O] 4.514e-16 4.521e-16 -15.345 -15.345 0.001 (0) + [18O]2 4.503e-19 4.510e-19 -18.346 -18.346 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) -125.25 -128.11 -2.86 [13C]H4 + [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) -19.44 -20.94 -1.50 [14C][18O]2 - [14C]H4(g) -135.83 -138.69 -2.86 [14C]H4 + [14C]H4(g) -134.56 -137.42 -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) -15.42 -17.71 -2.29 [18O]2 + [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] @@ -33654,14 +33615,14 @@ O(0) 9.807e-13 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) -123.29 -126.15 -2.86 CH4 + 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) -36.89 -40.04 -3.15 H2 + 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) -9.42 -12.31 -2.89 O2 - O[18O](g) -12.12 -15.01 -2.89 O[18O] + O2(g) -10.05 -12.95 -2.89 O2 + O[18O](g) -12.75 -15.65 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -33751,12 +33712,12 @@ Calcite 8.56e-03 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2502e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 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 -1.5802e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5609e-09 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 @@ -33776,14 +33737,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.457 Adjusted to redox equilibrium + pe = 11.304 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.823e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -33792,20 +33753,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.167 -126.166 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.943 -124.942 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -33813,9 +33774,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -33823,81 +33784,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.066e-08 6.076e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.040 -40.039 0.001 (0) -O(0) 9.973e-13 - O2 4.967e-13 4.975e-13 -12.304 -12.303 0.001 (0) - O[18O] 1.982e-15 1.985e-15 -14.703 -14.702 0.001 (0) +H(0) 3.690e-40 + H2 1.845e-40 1.848e-40 -39.734 -39.733 0.001 (0) +O(0) 2.438e-13 + O2 1.214e-13 1.216e-13 -12.916 -12.915 0.001 (0) + O[18O] 4.844e-16 4.852e-16 -15.315 -15.314 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.124 -128.124 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.901 -126.900 0.001 (0) [13C](4) 6.487e-05 H[13C]O3- 5.233e-05 4.787e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) H[13C]O2[18O]- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.066e-08 6.076e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.567e-08 4.575e-08 -7.340 -7.340 0.001 (0) [13C]O3-2 3.112e-08 2.180e-08 -7.507 -7.662 -0.155 (0) + CaH[13C]O2[18O]+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.631e-10 3.637e-10 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.722 -138.722 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.499 -137.498 0.001 (0) [14C](4) 1.649e-15 H[14C]O3- 1.332e-15 1.218e-15 -14.876 -14.914 -0.039 (0) [14C]O2 2.771e-16 2.776e-16 -15.557 -15.557 0.001 (0) CaH[14C]O3+ 2.812e-17 2.580e-17 -16.551 -16.588 -0.037 (0) - H[14C][18O]O2- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0) - H[14C]O[18O]O- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0) H[14C]O2[18O]- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0) + H[14C]O[18O]O- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0) + H[14C][18O]O2- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0) Ca[14C]O3 1.542e-18 1.544e-18 -17.812 -17.811 0.001 (0) [14C]O[18O] 1.152e-18 1.154e-18 -17.938 -17.938 0.001 (0) [14C]O3-2 7.909e-19 5.541e-19 -18.102 -18.256 -0.155 (0) CaH[14C]O2[18O]+ 5.611e-20 5.147e-20 -19.251 -19.288 -0.037 (0) - CaH[14C][18O]O2+ 5.611e-20 5.147e-20 -19.251 -19.288 -0.037 (0) CaH[14C]O[18O]O+ 5.611e-20 5.147e-20 -19.251 -19.288 -0.037 (0) + CaH[14C][18O]O2+ 5.611e-20 5.147e-20 -19.251 -19.288 -0.037 (0) Ca[14C]O2[18O] 9.229e-21 9.244e-21 -20.035 -20.034 0.001 (0) - H[14C][18O]O[18O]- 5.302e-21 4.850e-21 -20.276 -20.314 -0.039 (0) H[14C]O[18O]2- 5.302e-21 4.850e-21 -20.276 -20.314 -0.039 (0) H[14C][18O]2O- 5.302e-21 4.850e-21 -20.276 -20.314 -0.039 (0) + H[14C][18O]O[18O]- 5.302e-21 4.850e-21 -20.276 -20.314 -0.039 (0) [14C]O2[18O]-2 4.734e-21 3.316e-21 -20.325 -20.479 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.986e-15 - O[18O] 1.982e-15 1.985e-15 -14.703 -14.702 0.001 (0) - [18O]2 1.977e-18 1.980e-18 -17.704 -17.703 0.001 (0) +[18O](0) 4.854e-16 + O[18O] 4.844e-16 4.852e-16 -15.315 -15.314 0.001 (0) + [18O]2 4.832e-19 4.840e-19 -18.316 -18.315 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) -125.26 -128.12 -2.86 [13C]H4 + [13C]H4(g) -124.04 -126.90 -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) -19.45 -20.96 -1.50 [14C][18O]2 - [14C]H4(g) -135.86 -138.72 -2.86 [14C]H4 + [14C]H4(g) -134.64 -137.50 -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) -15.41 -17.70 -2.29 [18O]2 + [18O]2(g) -16.02 -18.32 -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] @@ -33911,14 +33872,14 @@ O(0) 9.973e-13 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) -123.31 -126.17 -2.86 CH4 + CH4(g) -122.08 -124.94 -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) -36.89 -40.04 -3.15 H2 + 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) -9.41 -12.30 -2.89 O2 - O[18O](g) -12.11 -15.00 -2.89 O[18O] + O2(g) -10.02 -12.92 -2.89 O2 + O[18O](g) -12.72 -15.62 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34008,12 +33969,12 @@ Calcite 9.06e-03 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 -2.2704e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2348e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 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 -1.5872e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7715e-09 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 @@ -34033,14 +33994,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.459 Adjusted to redox equilibrium + pe = 11.315 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.823e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34049,30 +34010,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.183 -126.183 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.032 -125.031 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -34080,50 +34041,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.044 -40.043 0.001 (0) -O(0) 1.016e-12 - O2 5.061e-13 5.069e-13 -12.296 -12.295 0.001 (0) - O[18O] 2.020e-15 2.023e-15 -14.695 -14.694 0.001 (0) +H(0) 3.506e-40 + H2 1.753e-40 1.756e-40 -39.756 -39.755 0.001 (0) +O(0) 2.699e-13 + O2 1.344e-13 1.346e-13 -12.872 -12.871 0.001 (0) + O[18O] 5.363e-16 5.372e-16 -15.271 -15.270 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.141 -128.140 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.989 -126.988 0.001 (0) [13C](4) 6.489e-05 H[13C]O3- 5.234e-05 4.788e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) - H[13C][18O]O2- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.568e-08 4.575e-08 -7.340 -7.340 0.001 (0) [13C]O3-2 3.112e-08 2.180e-08 -7.507 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.632e-10 3.638e-10 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.754 -138.753 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.602 -137.601 0.001 (0) [14C](4) 1.593e-15 H[14C]O3- 1.287e-15 1.178e-15 -14.890 -14.929 -0.039 (0) [14C]O2 2.678e-16 2.683e-16 -15.572 -15.571 0.001 (0) CaH[14C]O3+ 2.718e-17 2.493e-17 -16.566 -16.603 -0.037 (0) - H[14C][18O]O2- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0) - H[14C]O[18O]O- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0) H[14C]O2[18O]- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0) + H[14C]O[18O]O- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0) + H[14C][18O]O2- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0) Ca[14C]O3 1.490e-18 1.493e-18 -17.827 -17.826 0.001 (0) [14C]O[18O] 1.114e-18 1.116e-18 -17.953 -17.953 0.001 (0) [14C]O3-2 7.644e-19 5.355e-19 -18.117 -18.271 -0.155 (0) CaH[14C]O2[18O]+ 5.423e-20 4.975e-20 -19.266 -19.303 -0.037 (0) - CaH[14C][18O]O2+ 5.423e-20 4.975e-20 -19.266 -19.303 -0.037 (0) CaH[14C]O[18O]O+ 5.423e-20 4.975e-20 -19.266 -19.303 -0.037 (0) + CaH[14C][18O]O2+ 5.423e-20 4.975e-20 -19.266 -19.303 -0.037 (0) Ca[14C]O2[18O] 8.919e-21 8.934e-21 -20.050 -20.049 0.001 (0) H[14C]O[18O]2- 5.124e-21 4.688e-21 -20.290 -20.329 -0.039 (0) H[14C][18O]2O- 5.124e-21 4.688e-21 -20.290 -20.329 -0.039 (0) @@ -34132,29 +34093,29 @@ O(0) 1.016e-12 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.024e-15 - O[18O] 2.020e-15 2.023e-15 -14.695 -14.694 0.001 (0) - [18O]2 2.015e-18 2.018e-18 -17.696 -17.695 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 5.374e-16 + O[18O] 5.363e-16 5.372e-16 -15.271 -15.270 0.001 (0) + [18O]2 5.350e-19 5.359e-19 -18.272 -18.271 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) -125.28 -128.14 -2.86 [13C]H4 + [13C]H4(g) -124.13 -126.99 -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) -19.47 -20.97 -1.50 [14C][18O]2 - [14C]H4(g) -135.89 -138.75 -2.86 [14C]H4 + [14C]H4(g) -134.74 -137.60 -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) -15.40 -17.70 -2.29 [18O]2 + [18O]2(g) -15.98 -18.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34168,14 +34129,14 @@ O(0) 1.016e-12 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) -123.32 -126.18 -2.86 CH4 + CH4(g) -122.17 -125.03 -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) -36.89 -40.04 -3.15 H2 + H2(g) -36.61 -39.76 -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) -9.40 -12.30 -2.89 O2 - O[18O](g) -12.10 -15.00 -2.89 O[18O] + O2(g) -9.98 -12.87 -2.89 O2 + O[18O](g) -12.68 -15.57 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34265,12 +34226,12 @@ Calcite 9.56e-03 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2471e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 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 -1.6559e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5683e-09 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 @@ -34290,14 +34251,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.458 Adjusted to redox equilibrium + pe = 11.316 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34306,19 +34267,19 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.174 -126.173 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.042 -125.041 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -34327,9 +34288,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -34337,23 +34298,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.068e-08 6.078e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.042 -40.041 0.001 (0) -O(0) 1.005e-12 - O2 5.007e-13 5.015e-13 -12.300 -12.300 0.001 (0) - O[18O] 1.998e-15 2.001e-15 -14.699 -14.699 0.001 (0) +H(0) 3.486e-40 + H2 1.743e-40 1.746e-40 -39.759 -39.758 0.001 (0) +O(0) 2.731e-13 + O2 1.360e-13 1.362e-13 -12.867 -12.866 0.001 (0) + O[18O] 5.426e-16 5.435e-16 -15.265 -15.265 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.131 -128.130 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.999 -126.998 0.001 (0) [13C](4) 6.490e-05 H[13C]O3- 5.234e-05 4.789e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.100e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.068e-08 6.078e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.569e-08 4.576e-08 -7.340 -7.340 0.001 (0) @@ -34362,56 +34323,56 @@ O(0) 1.005e-12 CaH[13C]O[18O]O+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.632e-10 3.638e-10 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]O[18O]- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.758 -138.758 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.626 -137.626 0.001 (0) [14C](4) 1.542e-15 H[14C]O3- 1.245e-15 1.139e-15 -14.905 -14.943 -0.039 (0) [14C]O2 2.591e-16 2.596e-16 -15.586 -15.586 0.001 (0) CaH[14C]O3+ 2.630e-17 2.412e-17 -16.580 -16.618 -0.037 (0) - H[14C][18O]O2- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0) - H[14C]O[18O]O- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0) H[14C]O2[18O]- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0) + H[14C]O[18O]O- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0) + H[14C][18O]O2- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0) Ca[14C]O3 1.442e-18 1.444e-18 -17.841 -17.840 0.001 (0) [14C]O[18O] 1.078e-18 1.079e-18 -17.968 -17.967 0.001 (0) [14C]O3-2 7.396e-19 5.181e-19 -18.131 -18.286 -0.155 (0) CaH[14C]O2[18O]+ 5.247e-20 4.813e-20 -19.280 -19.318 -0.037 (0) - CaH[14C][18O]O2+ 5.247e-20 4.813e-20 -19.280 -19.318 -0.037 (0) CaH[14C]O[18O]O+ 5.247e-20 4.813e-20 -19.280 -19.318 -0.037 (0) + CaH[14C][18O]O2+ 5.247e-20 4.813e-20 -19.280 -19.318 -0.037 (0) Ca[14C]O2[18O] 8.629e-21 8.644e-21 -20.064 -20.063 0.001 (0) + H[14C]O[18O]2- 4.958e-21 4.536e-21 -20.305 -20.343 -0.039 (0) H[14C][18O]2O- 4.958e-21 4.536e-21 -20.305 -20.343 -0.039 (0) H[14C][18O]O[18O]- 4.958e-21 4.536e-21 -20.305 -20.343 -0.039 (0) - H[14C]O[18O]2- 4.958e-21 4.536e-21 -20.305 -20.343 -0.039 (0) [14C]O2[18O]-2 4.427e-21 3.101e-21 -20.354 -20.508 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.002e-15 - O[18O] 1.998e-15 2.001e-15 -14.699 -14.699 0.001 (0) - [18O]2 1.993e-18 1.996e-18 -17.700 -17.700 0.001 (0) +[18O](0) 5.437e-16 + O[18O] 5.426e-16 5.435e-16 -15.265 -15.265 0.001 (0) + [18O]2 5.413e-19 5.422e-19 -18.267 -18.266 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) -125.27 -128.13 -2.86 [13C]H4 + [13C]H4(g) -124.14 -127.00 -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) -135.90 -138.76 -2.86 [14C]H4 + [14C]H4(g) -134.77 -137.63 -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) -15.41 -17.70 -2.29 [18O]2 + [18O]2(g) -15.98 -18.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34425,14 +34386,14 @@ O(0) 1.005e-12 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) -123.31 -126.17 -2.86 CH4 + CH4(g) -122.18 -125.04 -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) -36.89 -40.04 -3.15 H2 + H2(g) -36.61 -39.76 -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) -9.41 -12.30 -2.89 O2 - O[18O](g) -12.11 -15.00 -2.89 O[18O] + O2(g) -9.97 -12.87 -2.89 O2 + O[18O](g) -12.67 -15.57 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34522,12 +34483,12 @@ Calcite 1.01e-02 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 -2.2584e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 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 -1.7889e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6993e-09 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 @@ -34547,14 +34508,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.460 Adjusted to redox equilibrium + pe = 11.320 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34563,30 +34524,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.194 -126.193 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.070 -125.069 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -34594,81 +34555,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.047 -40.046 0.001 (0) -O(0) 1.029e-12 - O2 5.122e-13 5.131e-13 -12.291 -12.290 0.001 (0) - O[18O] 2.044e-15 2.047e-15 -14.690 -14.689 0.001 (0) +H(0) 3.430e-40 + H2 1.715e-40 1.718e-40 -39.766 -39.765 0.001 (0) +O(0) 2.821e-13 + O2 1.405e-13 1.407e-13 -12.852 -12.852 0.001 (0) + O[18O] 5.605e-16 5.614e-16 -15.251 -15.251 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.151 -128.150 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.027 -127.026 0.001 (0) [13C](4) 6.490e-05 H[13C]O3- 5.235e-05 4.790e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) H[13C]O2[18O]- 1.045e-07 9.556e-08 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.045e-07 9.556e-08 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.045e-07 9.556e-08 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.045e-07 9.556e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.569e-08 4.577e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.113e-08 2.181e-08 -7.507 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.633e-10 3.639e-10 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.792 -138.791 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.668 -137.668 0.001 (0) [14C](4) 1.493e-15 H[14C]O3- 1.206e-15 1.104e-15 -14.919 -14.957 -0.039 (0) [14C]O2 2.510e-16 2.514e-16 -15.600 -15.600 0.001 (0) CaH[14C]O3+ 2.547e-17 2.337e-17 -16.594 -16.631 -0.037 (0) - H[14C][18O]O2- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0) - H[14C]O[18O]O- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0) H[14C]O2[18O]- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0) + H[14C]O[18O]O- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0) + H[14C][18O]O2- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0) Ca[14C]O3 1.396e-18 1.399e-18 -17.855 -17.854 0.001 (0) [14C]O[18O] 1.044e-18 1.045e-18 -17.981 -17.981 0.001 (0) [14C]O3-2 7.163e-19 5.018e-19 -18.145 -18.299 -0.155 (0) CaH[14C]O2[18O]+ 5.082e-20 4.662e-20 -19.294 -19.331 -0.037 (0) - CaH[14C][18O]O2+ 5.082e-20 4.662e-20 -19.294 -19.331 -0.037 (0) CaH[14C]O[18O]O+ 5.082e-20 4.662e-20 -19.294 -19.331 -0.037 (0) + CaH[14C][18O]O2+ 5.082e-20 4.662e-20 -19.294 -19.331 -0.037 (0) Ca[14C]O2[18O] 8.358e-21 8.372e-21 -20.078 -20.077 0.001 (0) - H[14C][18O]O[18O]- 4.802e-21 4.393e-21 -20.319 -20.357 -0.039 (0) H[14C]O[18O]2- 4.802e-21 4.393e-21 -20.319 -20.357 -0.039 (0) H[14C][18O]2O- 4.802e-21 4.393e-21 -20.319 -20.357 -0.039 (0) + H[14C][18O]O[18O]- 4.802e-21 4.393e-21 -20.319 -20.357 -0.039 (0) [14C]O2[18O]-2 4.288e-21 3.004e-21 -20.368 -20.522 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.048e-15 - O[18O] 2.044e-15 2.047e-15 -14.690 -14.689 0.001 (0) - [18O]2 2.039e-18 2.042e-18 -17.691 -17.690 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 5.616e-16 + O[18O] 5.605e-16 5.614e-16 -15.251 -15.251 0.001 (0) + [18O]2 5.592e-19 5.601e-19 -18.252 -18.252 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) -125.29 -128.15 -2.86 [13C]H4 + [13C]H4(g) -124.17 -127.03 -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) -19.50 -21.00 -1.50 [14C][18O]2 - [14C]H4(g) -135.93 -138.79 -2.86 [14C]H4 + [14C]H4(g) -134.81 -137.67 -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) -15.40 -17.69 -2.29 [18O]2 + [18O]2(g) -15.96 -18.25 -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] @@ -34682,14 +34643,14 @@ O(0) 1.029e-12 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) -123.33 -126.19 -2.86 CH4 + CH4(g) -122.21 -125.07 -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) -36.90 -40.05 -3.15 H2 + H2(g) -36.62 -39.77 -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) -9.40 -12.29 -2.89 O2 - O[18O](g) -12.10 -14.99 -2.89 O[18O] + O2(g) -9.96 -12.85 -2.89 O2 + O[18O](g) -12.66 -15.55 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34779,12 +34740,12 @@ Calcite 1.06e-02 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 -2.2636e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2582e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7283e-09 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 @@ -34804,14 +34765,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.460 Adjusted to redox equilibrium + pe = 11.317 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34820,20 +34781,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.189 -126.188 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.051 -125.051 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -34841,9 +34802,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -34851,50 +34812,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.070e-08 6.080e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.045 -40.045 0.001 (0) -O(0) 1.023e-12 - O2 5.093e-13 5.101e-13 -12.293 -12.292 0.001 (0) - O[18O] 2.032e-15 2.036e-15 -14.692 -14.691 0.001 (0) +H(0) 3.467e-40 + H2 1.733e-40 1.736e-40 -39.761 -39.760 0.001 (0) +O(0) 2.761e-13 + O2 1.375e-13 1.377e-13 -12.862 -12.861 0.001 (0) + O[18O] 5.487e-16 5.496e-16 -15.261 -15.260 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.146 -128.145 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.009 -127.008 0.001 (0) [13C](4) 6.491e-05 H[13C]O3- 5.236e-05 4.790e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) - H[13C][18O]O2- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.070e-08 6.080e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.570e-08 4.577e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.114e-08 2.181e-08 -7.507 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.633e-10 3.639e-10 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.801 -138.800 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.663 -137.663 0.001 (0) [14C](4) 1.448e-15 H[14C]O3- 1.169e-15 1.070e-15 -14.932 -14.971 -0.039 (0) [14C]O2 2.433e-16 2.437e-16 -15.614 -15.613 0.001 (0) CaH[14C]O3+ 2.470e-17 2.265e-17 -16.607 -16.645 -0.037 (0) - H[14C][18O]O2- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0) - H[14C]O[18O]O- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0) H[14C]O2[18O]- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0) + H[14C]O[18O]O- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0) + H[14C][18O]O2- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0) Ca[14C]O3 1.354e-18 1.356e-18 -17.868 -17.868 0.001 (0) [14C]O[18O] 1.012e-18 1.014e-18 -17.995 -17.994 0.001 (0) [14C]O3-2 6.945e-19 4.865e-19 -18.158 -18.313 -0.155 (0) CaH[14C]O2[18O]+ 4.927e-20 4.520e-20 -19.307 -19.345 -0.037 (0) - CaH[14C][18O]O2+ 4.927e-20 4.520e-20 -19.307 -19.345 -0.037 (0) CaH[14C]O[18O]O+ 4.927e-20 4.520e-20 -19.307 -19.345 -0.037 (0) + CaH[14C][18O]O2+ 4.927e-20 4.520e-20 -19.307 -19.345 -0.037 (0) Ca[14C]O2[18O] 8.103e-21 8.117e-21 -20.091 -20.091 0.001 (0) H[14C]O[18O]2- 4.655e-21 4.259e-21 -20.332 -20.371 -0.039 (0) H[14C][18O]2O- 4.655e-21 4.259e-21 -20.332 -20.371 -0.039 (0) @@ -34903,29 +34864,29 @@ O(0) 1.023e-12 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.036e-15 - O[18O] 2.032e-15 2.036e-15 -14.692 -14.691 0.001 (0) - [18O]2 2.027e-18 2.031e-18 -17.693 -17.692 0.001 (0) +[18O](0) 5.498e-16 + O[18O] 5.487e-16 5.496e-16 -15.261 -15.260 0.001 (0) + [18O]2 5.473e-19 5.482e-19 -18.262 -18.261 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) -125.29 -128.15 -2.86 [13C]H4 + [13C]H4(g) -124.15 -127.01 -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) -19.51 -21.01 -1.50 [14C][18O]2 - [14C]H4(g) -135.94 -138.80 -2.86 [14C]H4 + [14C]H4(g) -134.80 -137.66 -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) -15.40 -17.69 -2.29 [18O]2 + [18O]2(g) -15.97 -18.26 -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] @@ -34939,14 +34900,14 @@ O(0) 1.023e-12 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) -123.33 -126.19 -2.86 CH4 + CH4(g) -122.19 -125.05 -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) -36.89 -40.04 -3.15 H2 + H2(g) -36.61 -39.76 -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) -9.40 -12.29 -2.89 O2 - O[18O](g) -12.10 -14.99 -2.89 O[18O] + O2(g) -9.97 -12.86 -2.89 O2 + O[18O](g) -12.67 -15.56 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35010,7 +34971,7 @@ Calcite 1.11e-02 R(18O) 1.99519e-03 -4.9925 permil R(13C) 1.11167e-02 -5.6794 permil - R(14C) 2.40567e-13 20.458 pmc + R(14C) 2.40566e-13 20.458 pmc R(18O) H2O(l) 1.99519e-03 -4.994 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil @@ -35036,12 +34997,12 @@ Calcite 1.11e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.226e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 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 -1.5348e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6491e-09 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 @@ -35061,14 +35022,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.460 Adjusted to redox equilibrium + pe = 11.320 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35077,30 +35038,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.195 -126.194 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.074 -125.073 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -35108,23 +35069,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.047 -40.046 0.001 (0) -O(0) 1.030e-12 - O2 5.129e-13 5.138e-13 -12.290 -12.289 0.001 (0) - O[18O] 2.047e-15 2.050e-15 -14.689 -14.688 0.001 (0) +H(0) 3.422e-40 + H2 1.711e-40 1.714e-40 -39.767 -39.766 0.001 (0) +O(0) 2.834e-13 + O2 1.411e-13 1.414e-13 -12.850 -12.850 0.001 (0) + O[18O] 5.631e-16 5.641e-16 -15.249 -15.249 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.152 -128.151 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.031 -127.030 0.001 (0) [13C](4) 6.492e-05 H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.570e-08 4.578e-08 -7.340 -7.339 0.001 (0) @@ -35133,56 +35094,56 @@ O(0) 1.030e-12 CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.634e-10 3.640e-10 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.820 -138.819 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.699 -137.698 0.001 (0) [14C](4) 1.405e-15 H[14C]O3- 1.135e-15 1.038e-15 -14.945 -14.984 -0.039 (0) [14C]O2 2.361e-16 2.365e-16 -15.627 -15.626 0.001 (0) CaH[14C]O3+ 2.396e-17 2.198e-17 -16.620 -16.658 -0.037 (0) - H[14C][18O]O2- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0) - H[14C]O[18O]O- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0) H[14C]O2[18O]- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0) + H[14C]O[18O]O- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0) + H[14C][18O]O2- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0) Ca[14C]O3 1.314e-18 1.316e-18 -17.881 -17.881 0.001 (0) [14C]O[18O] 9.820e-19 9.836e-19 -18.008 -18.007 0.001 (0) [14C]O3-2 6.739e-19 4.721e-19 -18.171 -18.326 -0.155 (0) CaH[14C]O2[18O]+ 4.781e-20 4.386e-20 -19.320 -19.358 -0.037 (0) - CaH[14C][18O]O2+ 4.781e-20 4.386e-20 -19.320 -19.358 -0.037 (0) CaH[14C]O[18O]O+ 4.781e-20 4.386e-20 -19.320 -19.358 -0.037 (0) + CaH[14C][18O]O2+ 4.781e-20 4.386e-20 -19.320 -19.358 -0.037 (0) Ca[14C]O2[18O] 7.864e-21 7.877e-21 -20.104 -20.104 0.001 (0) + H[14C]O[18O]2- 4.518e-21 4.133e-21 -20.345 -20.384 -0.039 (0) H[14C][18O]2O- 4.518e-21 4.133e-21 -20.345 -20.384 -0.039 (0) H[14C][18O]O[18O]- 4.518e-21 4.133e-21 -20.345 -20.384 -0.039 (0) - H[14C]O[18O]2- 4.518e-21 4.133e-21 -20.345 -20.384 -0.039 (0) [14C]O2[18O]-2 4.034e-21 2.826e-21 -20.394 -20.549 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.051e-15 - O[18O] 2.047e-15 2.050e-15 -14.689 -14.688 0.001 (0) - [18O]2 2.042e-18 2.045e-18 -17.690 -17.689 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 5.643e-16 + O[18O] 5.631e-16 5.641e-16 -15.249 -15.249 0.001 (0) + [18O]2 5.618e-19 5.627e-19 -18.250 -18.250 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) -125.29 -128.15 -2.86 [13C]H4 + [13C]H4(g) -124.17 -127.03 -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) -19.52 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -135.96 -138.82 -2.86 [14C]H4 + [14C]H4(g) -134.84 -137.70 -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) -15.40 -17.69 -2.29 [18O]2 + [18O]2(g) -15.96 -18.25 -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] @@ -35196,14 +35157,14 @@ O(0) 1.030e-12 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) -123.33 -126.19 -2.86 CH4 + CH4(g) -122.21 -125.07 -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) -36.90 -40.05 -3.15 H2 + H2(g) -36.62 -39.77 -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) -9.40 -12.29 -2.89 O2 - O[18O](g) -12.10 -14.99 -2.89 O[18O] + O2(g) -9.96 -12.85 -2.89 O2 + O[18O](g) -12.66 -15.55 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35273,7 +35234,7 @@ Calcite 1.16e-02 R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9939 permil R(13C) CO2(aq) 1.10385e-02 -12.673 permil - R(14C) CO2(aq) 2.30321e-13 19.587 pmc + R(14C) CO2(aq) 2.30320e-13 19.587 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9939 permil R(13C) HCO3- 1.11345e-02 -4.0835 permil @@ -35293,12 +35254,12 @@ Calcite 1.16e-02 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 -2.2284e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2243e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 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 -1.6918e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6718e-09 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 @@ -35318,14 +35279,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.461 Adjusted to redox equilibrium + pe = 11.321 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35334,20 +35295,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.197 -126.196 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.082 -125.081 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -35355,9 +35316,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -35365,81 +35326,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.048 -40.047 0.001 (0) -O(0) 1.033e-12 - O2 5.142e-13 5.151e-13 -12.289 -12.288 0.001 (0) - O[18O] 2.052e-15 2.055e-15 -14.688 -14.687 0.001 (0) +H(0) 3.407e-40 + H2 1.703e-40 1.706e-40 -39.769 -39.768 0.001 (0) +O(0) 2.860e-13 + O2 1.424e-13 1.426e-13 -12.846 -12.846 0.001 (0) + O[18O] 5.683e-16 5.692e-16 -15.245 -15.245 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.154 -128.153 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.039 -127.038 0.001 (0) [13C](4) 6.493e-05 H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) H[13C]O2[18O]- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.571e-08 4.579e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.115e-08 2.182e-08 -7.507 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.634e-10 3.640e-10 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.835 -138.834 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.719 -137.719 0.001 (0) [14C](4) 1.365e-15 H[14C]O3- 1.102e-15 1.008e-15 -14.958 -14.996 -0.039 (0) [14C]O2 2.294e-16 2.297e-16 -15.639 -15.639 0.001 (0) CaH[14C]O3+ 2.328e-17 2.135e-17 -16.633 -16.671 -0.037 (0) - H[14C][18O]O2- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0) - H[14C]O[18O]O- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0) H[14C]O2[18O]- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0) + H[14C]O[18O]O- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0) + H[14C][18O]O2- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0) Ca[14C]O3 1.276e-18 1.278e-18 -17.894 -17.893 0.001 (0) [14C]O[18O] 9.537e-19 9.553e-19 -18.021 -18.020 0.001 (0) [14C]O3-2 6.546e-19 4.586e-19 -18.184 -18.339 -0.155 (0) CaH[14C]O2[18O]+ 4.644e-20 4.260e-20 -19.333 -19.371 -0.037 (0) - CaH[14C][18O]O2+ 4.644e-20 4.260e-20 -19.333 -19.371 -0.037 (0) CaH[14C]O[18O]O+ 4.644e-20 4.260e-20 -19.333 -19.371 -0.037 (0) + CaH[14C][18O]O2+ 4.644e-20 4.260e-20 -19.333 -19.371 -0.037 (0) Ca[14C]O2[18O] 7.638e-21 7.650e-21 -20.117 -20.116 0.001 (0) - H[14C][18O]O[18O]- 4.388e-21 4.014e-21 -20.358 -20.396 -0.039 (0) H[14C]O[18O]2- 4.388e-21 4.014e-21 -20.358 -20.396 -0.039 (0) H[14C][18O]2O- 4.388e-21 4.014e-21 -20.358 -20.396 -0.039 (0) + H[14C][18O]O[18O]- 4.388e-21 4.014e-21 -20.358 -20.396 -0.039 (0) [14C]O2[18O]-2 3.918e-21 2.745e-21 -20.407 -20.561 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.056e-15 - O[18O] 2.052e-15 2.055e-15 -14.688 -14.687 0.001 (0) - [18O]2 2.047e-18 2.050e-18 -17.689 -17.688 0.001 (0) +[18O](0) 5.694e-16 + O[18O] 5.683e-16 5.692e-16 -15.245 -15.245 0.001 (0) + [18O]2 5.669e-19 5.678e-19 -18.247 -18.246 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) -125.29 -128.15 -2.86 [13C]H4 + [13C]H4(g) -124.18 -127.04 -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) -19.54 -21.04 -1.50 [14C][18O]2 - [14C]H4(g) -135.97 -138.83 -2.86 [14C]H4 + [14C]H4(g) -134.86 -137.72 -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) -15.40 -17.69 -2.29 [18O]2 + [18O]2(g) -15.96 -18.25 -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] @@ -35453,14 +35414,14 @@ O(0) 1.033e-12 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) -123.34 -126.20 -2.86 CH4 + CH4(g) -122.22 -125.08 -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) -36.90 -40.05 -3.15 H2 + H2(g) -36.62 -39.77 -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) -9.40 -12.29 -2.89 O2 - O[18O](g) -12.10 -14.99 -2.89 O[18O] + O2(g) -9.95 -12.85 -2.89 O2 + O[18O](g) -12.65 -15.55 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35530,7 +35491,7 @@ Calcite 1.21e-02 R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9937 permil R(13C) CO2(aq) 1.10398e-02 -12.558 permil - R(14C) CO2(aq) 2.23889e-13 19.04 pmc + R(14C) CO2(aq) 2.23888e-13 19.04 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9937 permil R(13C) HCO3- 1.11358e-02 -3.967 permil @@ -35550,12 +35511,12 @@ Calcite 1.21e-02 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 -2.2582e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.253e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 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 -1.6868e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6643e-09 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 @@ -35575,14 +35536,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.459 Adjusted to redox equilibrium + pe = 11.317 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35591,30 +35552,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.182 -126.181 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.049 -125.049 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -35622,50 +35583,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.044 -40.043 0.001 (0) -O(0) 1.015e-12 - O2 5.054e-13 5.062e-13 -12.296 -12.296 0.001 (0) - O[18O] 2.017e-15 2.020e-15 -14.695 -14.695 0.001 (0) +H(0) 3.471e-40 + H2 1.735e-40 1.738e-40 -39.761 -39.760 0.001 (0) +O(0) 2.755e-13 + O2 1.372e-13 1.374e-13 -12.863 -12.862 0.001 (0) + O[18O] 5.474e-16 5.483e-16 -15.262 -15.261 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.139 -128.138 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.006 -127.006 0.001 (0) [13C](4) 6.494e-05 H[13C]O3- 5.238e-05 4.792e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) - H[13C][18O]O2- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.572e-08 4.579e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.115e-08 2.182e-08 -7.507 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.832 -138.831 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.699 -137.699 0.001 (0) [14C](4) 1.326e-15 H[14C]O3- 1.071e-15 9.803e-16 -14.970 -15.009 -0.039 (0) [14C]O2 2.230e-16 2.233e-16 -15.652 -15.651 0.001 (0) CaH[14C]O3+ 2.263e-17 2.076e-17 -16.645 -16.683 -0.037 (0) - H[14C][18O]O2- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0) - H[14C]O[18O]O- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0) H[14C]O2[18O]- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0) + H[14C]O[18O]O- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0) + H[14C][18O]O2- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0) Ca[14C]O3 1.240e-18 1.242e-18 -17.906 -17.906 0.001 (0) [14C]O[18O] 9.271e-19 9.286e-19 -18.033 -18.032 0.001 (0) [14C]O3-2 6.363e-19 4.458e-19 -18.196 -18.351 -0.155 (0) CaH[14C]O2[18O]+ 4.514e-20 4.141e-20 -19.345 -19.383 -0.037 (0) - CaH[14C][18O]O2+ 4.514e-20 4.141e-20 -19.345 -19.383 -0.037 (0) CaH[14C]O[18O]O+ 4.514e-20 4.141e-20 -19.345 -19.383 -0.037 (0) + CaH[14C][18O]O2+ 4.514e-20 4.141e-20 -19.345 -19.383 -0.037 (0) Ca[14C]O2[18O] 7.424e-21 7.437e-21 -20.129 -20.129 0.001 (0) H[14C]O[18O]2- 4.265e-21 3.902e-21 -20.370 -20.409 -0.039 (0) H[14C][18O]2O- 4.265e-21 3.902e-21 -20.370 -20.409 -0.039 (0) @@ -35674,29 +35635,29 @@ O(0) 1.015e-12 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.021e-15 - O[18O] 2.017e-15 2.020e-15 -14.695 -14.695 0.001 (0) - [18O]2 2.012e-18 2.015e-18 -17.696 -17.696 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 5.485e-16 + O[18O] 5.474e-16 5.483e-16 -15.262 -15.261 0.001 (0) + [18O]2 5.461e-19 5.470e-19 -18.263 -18.262 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) -125.28 -128.14 -2.86 [13C]H4 + [13C]H4(g) -124.15 -127.01 -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) -19.55 -21.05 -1.50 [14C][18O]2 - [14C]H4(g) -135.97 -138.83 -2.86 [14C]H4 + [14C]H4(g) -134.84 -137.70 -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) -15.41 -17.70 -2.29 [18O]2 + [18O]2(g) -15.97 -18.26 -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] @@ -35710,14 +35671,14 @@ O(0) 1.015e-12 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) -123.32 -126.18 -2.86 CH4 + CH4(g) -122.19 -125.05 -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) -36.89 -40.04 -3.15 H2 + H2(g) -36.61 -39.76 -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) -9.40 -12.30 -2.89 O2 - O[18O](g) -12.10 -15.00 -2.89 O[18O] + O2(g) -9.97 -12.86 -2.89 O2 + O[18O](g) -12.67 -15.56 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35807,12 +35768,12 @@ Calcite 1.26e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2486e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.7764e-12 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 -1.6466e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6257e-09 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 @@ -35832,14 +35793,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.455 Adjusted to redox equilibrium + pe = 11.301 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.536e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35848,19 +35809,19 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.155 -126.154 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.919 -124.918 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -35869,9 +35830,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -35879,23 +35840,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.037 -40.036 0.001 (0) -O(0) 9.836e-13 - O2 4.898e-13 4.907e-13 -12.310 -12.309 0.001 (0) - O[18O] 1.955e-15 1.958e-15 -14.709 -14.708 0.001 (0) +H(0) 3.742e-40 + H2 1.871e-40 1.874e-40 -39.728 -39.727 0.001 (0) +O(0) 2.370e-13 + O2 1.180e-13 1.182e-13 -12.928 -12.927 0.001 (0) + O[18O] 4.710e-16 4.718e-16 -15.327 -15.326 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.112 -128.111 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.876 -126.875 0.001 (0) [13C](4) 6.494e-05 H[13C]O3- 5.238e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) H[13C]O2[18O]- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.572e-08 4.580e-08 -7.340 -7.339 0.001 (0) @@ -35904,56 +35865,56 @@ O(0) 9.836e-13 CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.817 -138.816 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.581 -137.580 0.001 (0) [14C](4) 1.290e-15 H[14C]O3- 1.042e-15 9.536e-16 -14.982 -15.021 -0.039 (0) [14C]O2 2.169e-16 2.173e-16 -15.664 -15.663 0.001 (0) CaH[14C]O3+ 2.201e-17 2.019e-17 -16.657 -16.695 -0.037 (0) - H[14C][18O]O2- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0) - H[14C]O[18O]O- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0) H[14C]O2[18O]- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0) + H[14C]O[18O]O- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0) + H[14C][18O]O2- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0) Ca[14C]O3 1.207e-18 1.209e-18 -17.918 -17.918 0.001 (0) [14C]O[18O] 9.019e-19 9.034e-19 -18.045 -18.044 0.001 (0) [14C]O3-2 6.190e-19 4.336e-19 -18.208 -18.363 -0.155 (0) CaH[14C]O2[18O]+ 4.392e-20 4.029e-20 -19.357 -19.395 -0.037 (0) - CaH[14C][18O]O2+ 4.392e-20 4.029e-20 -19.357 -19.395 -0.037 (0) CaH[14C]O[18O]O+ 4.392e-20 4.029e-20 -19.357 -19.395 -0.037 (0) + CaH[14C][18O]O2+ 4.392e-20 4.029e-20 -19.357 -19.395 -0.037 (0) Ca[14C]O2[18O] 7.223e-21 7.235e-21 -20.141 -20.141 0.001 (0) + H[14C]O[18O]2- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039 (0) H[14C][18O]2O- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039 (0) H[14C][18O]O[18O]- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039 (0) - H[14C]O[18O]2- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039 (0) [14C]O2[18O]-2 3.705e-21 2.596e-21 -20.431 -20.586 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.959e-15 - O[18O] 1.955e-15 1.958e-15 -14.709 -14.708 0.001 (0) - [18O]2 1.950e-18 1.953e-18 -17.710 -17.709 0.001 (0) +[18O](0) 4.719e-16 + O[18O] 4.710e-16 4.718e-16 -15.327 -15.326 0.001 (0) + [18O]2 4.699e-19 4.706e-19 -18.328 -18.327 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) -125.25 -128.11 -2.86 [13C]H4 + [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) -19.56 -21.06 -1.50 [14C][18O]2 - [14C]H4(g) -135.96 -138.82 -2.86 [14C]H4 + [14C]H4(g) -134.72 -137.58 -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) -15.42 -17.71 -2.29 [18O]2 + [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] @@ -35967,14 +35928,14 @@ O(0) 9.836e-13 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) -123.29 -126.15 -2.86 CH4 + 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) -36.89 -40.04 -3.15 H2 + 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) -9.42 -12.31 -2.89 O2 - O[18O](g) -12.12 -15.01 -2.89 O[18O] + O2(g) -10.03 -12.93 -2.89 O2 + O[18O](g) -12.73 -15.63 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -36064,12 +36025,12 @@ Calcite 1.31e-02 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 -2.2834e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2766e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 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 -1.7578e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7346e-09 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 @@ -36089,14 +36050,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.454 Adjusted to redox equilibrium + pe = 11.300 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36105,30 +36066,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.146 -126.146 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.910 -124.909 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -36136,81 +36097,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.035 -40.034 0.001 (0) -O(0) 9.740e-13 - O2 4.851e-13 4.858e-13 -12.314 -12.313 0.001 (0) - O[18O] 1.936e-15 1.939e-15 -14.713 -14.712 0.001 (0) +H(0) 3.760e-40 + H2 1.880e-40 1.883e-40 -39.726 -39.725 0.001 (0) +O(0) 2.347e-13 + O2 1.169e-13 1.171e-13 -12.932 -12.932 0.001 (0) + O[18O] 4.663e-16 4.671e-16 -15.331 -15.331 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.103 -128.103 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.867 -126.866 0.001 (0) [13C](4) 6.495e-05 H[13C]O3- 5.239e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) H[13C]O2[18O]- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.573e-08 4.580e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.820 -138.819 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.584 -137.583 0.001 (0) [14C](4) 1.256e-15 H[14C]O3- 1.015e-15 9.284e-16 -14.994 -15.032 -0.039 (0) [14C]O2 2.112e-16 2.115e-16 -15.675 -15.675 0.001 (0) CaH[14C]O3+ 2.143e-17 1.966e-17 -16.669 -16.706 -0.037 (0) - H[14C][18O]O2- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0) - H[14C]O[18O]O- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0) H[14C]O2[18O]- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0) + H[14C]O[18O]O- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0) + H[14C][18O]O2- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0) Ca[14C]O3 1.175e-18 1.177e-18 -17.930 -17.929 0.001 (0) [14C]O[18O] 8.781e-19 8.795e-19 -18.056 -18.056 0.001 (0) [14C]O3-2 6.026e-19 4.222e-19 -18.220 -18.375 -0.155 (0) CaH[14C]O2[18O]+ 4.276e-20 3.922e-20 -19.369 -19.406 -0.037 (0) - CaH[14C][18O]O2+ 4.276e-20 3.922e-20 -19.369 -19.406 -0.037 (0) CaH[14C]O[18O]O+ 4.276e-20 3.922e-20 -19.369 -19.406 -0.037 (0) + CaH[14C][18O]O2+ 4.276e-20 3.922e-20 -19.369 -19.406 -0.037 (0) Ca[14C]O2[18O] 7.032e-21 7.043e-21 -20.153 -20.152 0.001 (0) - H[14C][18O]O[18O]- 4.040e-21 3.696e-21 -20.394 -20.432 -0.039 (0) H[14C]O[18O]2- 4.040e-21 3.696e-21 -20.394 -20.432 -0.039 (0) H[14C][18O]2O- 4.040e-21 3.696e-21 -20.394 -20.432 -0.039 (0) + H[14C][18O]O[18O]- 4.040e-21 3.696e-21 -20.394 -20.432 -0.039 (0) [14C]O2[18O]-2 3.607e-21 2.527e-21 -20.443 -20.597 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.939e-15 - O[18O] 1.936e-15 1.939e-15 -14.713 -14.712 0.001 (0) - [18O]2 1.931e-18 1.934e-18 -17.714 -17.714 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.673e-16 + O[18O] 4.663e-16 4.671e-16 -15.331 -15.331 0.001 (0) + [18O]2 4.652e-19 4.660e-19 -18.332 -18.332 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) -125.24 -128.10 -2.86 [13C]H4 + [13C]H4(g) -124.01 -126.87 -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) -19.57 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -135.96 -138.82 -2.86 [14C]H4 + [14C]H4(g) -134.72 -137.58 -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) -15.42 -17.71 -2.29 [18O]2 + [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] @@ -36224,14 +36185,14 @@ O(0) 9.740e-13 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) -123.29 -126.15 -2.86 CH4 + CH4(g) -122.05 -124.91 -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) -36.88 -40.03 -3.15 H2 + 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) -9.42 -12.31 -2.89 O2 - O[18O](g) -12.12 -15.01 -2.89 O[18O] + O2(g) -10.04 -12.93 -2.89 O2 + O[18O](g) -12.74 -15.63 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -36308,7 +36269,7 @@ Calcite 1.36e-02 R(14C) HCO3- 2.10191e-13 17.875 pmc R(18O) CO3-2 1.99519e-03 -4.9933 permil R(13C) CO3-2 1.11234e-02 -5.0835 permil - R(14C) CO3-2 2.09589e-13 17.824 pmc + R(14C) CO3-2 2.09588e-13 17.824 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11614e-02 -1.6802 permil R(14C) Calcite 2.11025e-13 17.946 pmc @@ -36321,12 +36282,12 @@ Calcite 1.36e-02 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 -2.2466e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2412e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 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 -1.6311e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6772e-09 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 @@ -36346,14 +36307,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.453 Adjusted to redox equilibrium + pe = 11.291 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36362,20 +36323,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.137 -126.136 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.840 -124.839 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -36383,9 +36344,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -36393,50 +36354,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.032 -40.032 0.001 (0) -O(0) 9.631e-13 - O2 4.796e-13 4.804e-13 -12.319 -12.318 0.001 (0) - O[18O] 1.914e-15 1.917e-15 -14.718 -14.717 0.001 (0) +H(0) 3.916e-40 + H2 1.958e-40 1.961e-40 -39.708 -39.708 0.001 (0) +O(0) 2.164e-13 + O2 1.078e-13 1.080e-13 -12.967 -12.967 0.001 (0) + O[18O] 4.301e-16 4.308e-16 -15.366 -15.366 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.093 -128.093 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.797 -126.796 0.001 (0) [13C](4) 6.496e-05 H[13C]O3- 5.240e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) - H[13C][18O]O2- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0) H[13C]O2[18O]- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.573e-08 4.580e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.821 -138.821 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.525 -137.524 0.001 (0) [14C](4) 1.224e-15 H[14C]O3- 9.887e-16 9.045e-16 -15.005 -15.044 -0.039 (0) [14C]O2 2.057e-16 2.061e-16 -15.687 -15.686 0.001 (0) CaH[14C]O3+ 2.088e-17 1.915e-17 -16.680 -16.718 -0.037 (0) - H[14C][18O]O2- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0) - H[14C]O[18O]O- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0) H[14C]O2[18O]- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0) + H[14C]O[18O]O- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0) + H[14C][18O]O2- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0) Ca[14C]O3 1.144e-18 1.146e-18 -17.941 -17.941 0.001 (0) [14C]O[18O] 8.554e-19 8.568e-19 -18.068 -18.067 0.001 (0) [14C]O3-2 5.871e-19 4.113e-19 -18.231 -18.386 -0.155 (0) CaH[14C]O2[18O]+ 4.165e-20 3.821e-20 -19.380 -19.418 -0.037 (0) - CaH[14C][18O]O2+ 4.165e-20 3.821e-20 -19.380 -19.418 -0.037 (0) CaH[14C]O[18O]O+ 4.165e-20 3.821e-20 -19.380 -19.418 -0.037 (0) + CaH[14C][18O]O2+ 4.165e-20 3.821e-20 -19.380 -19.418 -0.037 (0) Ca[14C]O2[18O] 6.850e-21 6.862e-21 -20.164 -20.164 0.001 (0) H[14C]O[18O]2- 3.936e-21 3.601e-21 -20.405 -20.444 -0.039 (0) H[14C][18O]2O- 3.936e-21 3.601e-21 -20.405 -20.444 -0.039 (0) @@ -36445,29 +36406,29 @@ O(0) 9.631e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.918e-15 - O[18O] 1.914e-15 1.917e-15 -14.718 -14.717 0.001 (0) - [18O]2 1.909e-18 1.912e-18 -17.719 -17.718 0.001 (0) +[18O](0) 4.310e-16 + O[18O] 4.301e-16 4.308e-16 -15.366 -15.366 0.001 (0) + [18O]2 4.291e-19 4.298e-19 -18.367 -18.367 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) -125.23 -128.09 -2.86 [13C]H4 + [13C]H4(g) -123.94 -126.80 -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) -19.58 -21.09 -1.50 [14C][18O]2 - [14C]H4(g) -135.96 -138.82 -2.86 [14C]H4 + [14C]H4(g) -134.66 -137.52 -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) -15.43 -17.72 -2.29 [18O]2 + [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] @@ -36481,14 +36442,14 @@ O(0) 9.631e-13 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) -123.28 -126.14 -2.86 CH4 + CH4(g) -121.98 -124.84 -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) -36.88 -40.03 -3.15 H2 + 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) -9.43 -12.32 -2.89 O2 - O[18O](g) -12.13 -15.02 -2.89 O[18O] + O2(g) -10.07 -12.97 -2.89 O2 + O[18O](g) -12.77 -15.67 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -36578,12 +36539,12 @@ Calcite 1.41e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2704e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 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 -1.7374e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.717e-09 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 @@ -36603,14 +36564,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.454 Adjusted to redox equilibrium + pe = 11.294 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36619,30 +36580,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.142 -126.141 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.862 -124.861 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -36650,23 +36611,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.034 -40.033 0.001 (0) -O(0) 9.687e-13 - O2 4.824e-13 4.832e-13 -12.317 -12.316 0.001 (0) - O[18O] 1.925e-15 1.928e-15 -14.716 -14.715 0.001 (0) +H(0) 3.866e-40 + H2 1.933e-40 1.936e-40 -39.714 -39.713 0.001 (0) +O(0) 2.220e-13 + O2 1.106e-13 1.108e-13 -12.956 -12.956 0.001 (0) + O[18O] 4.412e-16 4.419e-16 -15.355 -15.355 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.098 -128.098 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.819 -126.818 0.001 (0) [13C](4) 6.496e-05 H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039 (0) H[13C]O2[18O]- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.573e-08 4.581e-08 -7.340 -7.339 0.001 (0) @@ -36675,56 +36636,56 @@ O(0) 9.687e-13 CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.838 -138.837 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.558 -137.557 0.001 (0) [14C](4) 1.193e-15 H[14C]O3- 9.638e-16 8.818e-16 -15.016 -15.055 -0.039 (0) [14C]O2 2.006e-16 2.009e-16 -15.698 -15.697 0.001 (0) CaH[14C]O3+ 2.035e-17 1.867e-17 -16.691 -16.729 -0.037 (0) - H[14C][18O]O2- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0) - H[14C]O[18O]O- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0) H[14C]O2[18O]- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0) + H[14C]O[18O]O- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0) + H[14C][18O]O2- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0) Ca[14C]O3 1.116e-18 1.118e-18 -17.952 -17.952 0.001 (0) [14C]O[18O] 8.340e-19 8.353e-19 -18.079 -18.078 0.001 (0) [14C]O3-2 5.724e-19 4.010e-19 -18.242 -18.397 -0.155 (0) CaH[14C]O2[18O]+ 4.061e-20 3.725e-20 -19.391 -19.429 -0.037 (0) - CaH[14C][18O]O2+ 4.061e-20 3.725e-20 -19.391 -19.429 -0.037 (0) CaH[14C]O[18O]O+ 4.061e-20 3.725e-20 -19.391 -19.429 -0.037 (0) + CaH[14C][18O]O2+ 4.061e-20 3.725e-20 -19.391 -19.429 -0.037 (0) Ca[14C]O2[18O] 6.678e-21 6.689e-21 -20.175 -20.175 0.001 (0) + H[14C]O[18O]2- 3.837e-21 3.510e-21 -20.416 -20.455 -0.039 (0) H[14C][18O]2O- 3.837e-21 3.510e-21 -20.416 -20.455 -0.039 (0) H[14C][18O]O[18O]- 3.837e-21 3.510e-21 -20.416 -20.455 -0.039 (0) - H[14C]O[18O]2- 3.837e-21 3.510e-21 -20.416 -20.455 -0.039 (0) [14C]O2[18O]-2 3.426e-21 2.400e-21 -20.465 -20.620 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.929e-15 - O[18O] 1.925e-15 1.928e-15 -14.716 -14.715 0.001 (0) - [18O]2 1.920e-18 1.924e-18 -17.717 -17.716 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.421e-16 + O[18O] 4.412e-16 4.419e-16 -15.355 -15.355 0.001 (0) + [18O]2 4.402e-19 4.409e-19 -18.356 -18.356 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) -125.24 -128.10 -2.86 [13C]H4 + [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) -19.59 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -135.98 -138.84 -2.86 [14C]H4 + [14C]H4(g) -134.70 -137.56 -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) -15.43 -17.72 -2.29 [18O]2 + [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] @@ -36738,14 +36699,14 @@ O(0) 9.687e-13 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) -123.28 -126.14 -2.86 CH4 + 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) -36.88 -40.03 -3.15 H2 + 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) -9.42 -12.32 -2.89 O2 - O[18O](g) -12.12 -15.02 -2.89 O[18O] + O2(g) -10.06 -12.96 -2.89 O2 + O[18O](g) -12.76 -15.66 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -36835,12 +36796,12 @@ Calcite 1.46e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.3027e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 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 -1.6986e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7444e-09 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 @@ -36860,14 +36821,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.453 Adjusted to redox equilibrium + pe = 11.291 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36876,20 +36837,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.137 -126.136 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.843 -124.842 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -36897,9 +36858,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -36907,81 +36868,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.033 -40.032 0.001 (0) -O(0) 9.638e-13 - O2 4.800e-13 4.808e-13 -12.319 -12.318 0.001 (0) - O[18O] 1.915e-15 1.918e-15 -14.718 -14.717 0.001 (0) +H(0) 3.909e-40 + H2 1.954e-40 1.958e-40 -39.709 -39.708 0.001 (0) +O(0) 2.172e-13 + O2 1.082e-13 1.083e-13 -12.966 -12.965 0.001 (0) + O[18O] 4.316e-16 4.323e-16 -15.365 -15.364 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.094 -128.093 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.800 -126.799 0.001 (0) [13C](4) 6.497e-05 H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.574e-08 4.581e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.844 -138.843 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.550 -137.549 0.001 (0) [14C](4) 1.164e-15 H[14C]O3- 9.402e-16 8.602e-16 -15.027 -15.065 -0.039 (0) [14C]O2 1.956e-16 1.960e-16 -15.709 -15.708 0.001 (0) CaH[14C]O3+ 1.985e-17 1.821e-17 -16.702 -16.740 -0.037 (0) - H[14C][18O]O2- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0) - H[14C]O[18O]O- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0) H[14C]O2[18O]- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0) + H[14C]O[18O]O- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0) + H[14C][18O]O2- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0) Ca[14C]O3 1.088e-18 1.090e-18 -17.963 -17.962 0.001 (0) [14C]O[18O] 8.135e-19 8.149e-19 -18.090 -18.089 0.001 (0) [14C]O3-2 5.583e-19 3.911e-19 -18.253 -18.408 -0.155 (0) CaH[14C]O2[18O]+ 3.961e-20 3.634e-20 -19.402 -19.440 -0.037 (0) - CaH[14C][18O]O2+ 3.961e-20 3.634e-20 -19.402 -19.440 -0.037 (0) CaH[14C]O[18O]O+ 3.961e-20 3.634e-20 -19.402 -19.440 -0.037 (0) + CaH[14C][18O]O2+ 3.961e-20 3.634e-20 -19.402 -19.440 -0.037 (0) Ca[14C]O2[18O] 6.515e-21 6.525e-21 -20.186 -20.185 0.001 (0) - H[14C][18O]O[18O]- 3.743e-21 3.424e-21 -20.427 -20.465 -0.039 (0) H[14C]O[18O]2- 3.743e-21 3.424e-21 -20.427 -20.465 -0.039 (0) H[14C][18O]2O- 3.743e-21 3.424e-21 -20.427 -20.465 -0.039 (0) + H[14C][18O]O[18O]- 3.743e-21 3.424e-21 -20.427 -20.465 -0.039 (0) [14C]O2[18O]-2 3.342e-21 2.341e-21 -20.476 -20.631 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.919e-15 - O[18O] 1.915e-15 1.918e-15 -14.718 -14.717 0.001 (0) - [18O]2 1.911e-18 1.914e-18 -17.719 -17.718 0.001 (0) +[18O](0) 4.324e-16 + O[18O] 4.316e-16 4.323e-16 -15.365 -15.364 0.001 (0) + [18O]2 4.305e-19 4.312e-19 -18.366 -18.365 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) -125.23 -128.09 -2.86 [13C]H4 + [13C]H4(g) -123.94 -126.80 -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) -19.60 -21.11 -1.50 [14C][18O]2 - [14C]H4(g) -135.98 -138.84 -2.86 [14C]H4 + [14C]H4(g) -134.69 -137.55 -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) -15.43 -17.72 -2.29 [18O]2 + [18O]2(g) -16.07 -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] @@ -36995,14 +36956,14 @@ O(0) 9.638e-13 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) -123.28 -126.14 -2.86 CH4 + CH4(g) -121.98 -124.84 -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) -36.88 -40.03 -3.15 H2 + 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) -9.43 -12.32 -2.89 O2 - O[18O](g) -12.13 -15.02 -2.89 O[18O] + O2(g) -10.07 -12.97 -2.89 O2 + O[18O](g) -12.77 -15.67 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37092,12 +37053,12 @@ Calcite 1.51e-02 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 -2.2443e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2375e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 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 -1.8415e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.75e-09 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 @@ -37117,14 +37078,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.454 Adjusted to redox equilibrium + pe = 11.297 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -37133,30 +37094,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.147 -126.147 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.887 -124.886 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -37164,50 +37125,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.035 -40.034 0.001 (0) -O(0) 9.751e-13 - O2 4.856e-13 4.864e-13 -12.314 -12.313 0.001 (0) - O[18O] 1.938e-15 1.941e-15 -14.713 -14.712 0.001 (0) +H(0) 3.810e-40 + H2 1.905e-40 1.908e-40 -39.720 -39.719 0.001 (0) +O(0) 2.285e-13 + O2 1.138e-13 1.140e-13 -12.944 -12.943 0.001 (0) + O[18O] 4.542e-16 4.549e-16 -15.343 -15.342 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.104 -128.103 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.844 -126.843 0.001 (0) [13C](4) 6.498e-05 H[13C]O3- 5.241e-05 4.795e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.574e-08 4.582e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.117e-08 2.183e-08 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.865 -138.864 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.604 -137.604 0.001 (0) [14C](4) 1.136e-15 H[14C]O3- 9.177e-16 8.396e-16 -15.037 -15.076 -0.039 (0) [14C]O2 1.910e-16 1.913e-16 -15.719 -15.718 0.001 (0) CaH[14C]O3+ 1.938e-17 1.778e-17 -16.713 -16.750 -0.037 (0) - H[14C][18O]O2- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0) - H[14C]O[18O]O- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0) H[14C]O2[18O]- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0) + H[14C]O[18O]O- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0) + H[14C][18O]O2- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0) Ca[14C]O3 1.062e-18 1.064e-18 -17.974 -17.973 0.001 (0) [14C]O[18O] 7.941e-19 7.954e-19 -18.100 -18.099 0.001 (0) [14C]O3-2 5.450e-19 3.818e-19 -18.264 -18.418 -0.155 (0) CaH[14C]O2[18O]+ 3.866e-20 3.547e-20 -19.413 -19.450 -0.037 (0) - CaH[14C][18O]O2+ 3.866e-20 3.547e-20 -19.413 -19.450 -0.037 (0) CaH[14C]O[18O]O+ 3.866e-20 3.547e-20 -19.413 -19.450 -0.037 (0) + CaH[14C][18O]O2+ 3.866e-20 3.547e-20 -19.413 -19.450 -0.037 (0) Ca[14C]O2[18O] 6.359e-21 6.369e-21 -20.197 -20.196 0.001 (0) H[14C]O[18O]2- 3.653e-21 3.342e-21 -20.437 -20.476 -0.039 (0) H[14C][18O]2O- 3.653e-21 3.342e-21 -20.437 -20.476 -0.039 (0) @@ -37216,29 +37177,29 @@ O(0) 9.751e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.942e-15 - O[18O] 1.938e-15 1.941e-15 -14.713 -14.712 0.001 (0) - [18O]2 1.933e-18 1.936e-18 -17.714 -17.713 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.551e-16 + O[18O] 4.542e-16 4.549e-16 -15.343 -15.342 0.001 (0) + [18O]2 4.531e-19 4.538e-19 -18.344 -18.343 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) -125.24 -128.10 -2.86 [13C]H4 + [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) -19.61 -21.12 -1.50 [14C][18O]2 - [14C]H4(g) -136.00 -138.86 -2.86 [14C]H4 + [14C]H4(g) -134.74 -137.60 -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) -15.42 -17.71 -2.29 [18O]2 + [18O]2(g) -16.05 -18.34 -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] @@ -37252,14 +37213,14 @@ O(0) 9.751e-13 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) -123.29 -126.15 -2.86 CH4 + CH4(g) -122.03 -124.89 -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) -36.88 -40.03 -3.15 H2 + 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) -9.42 -12.31 -2.89 O2 - O[18O](g) -12.12 -15.01 -2.89 O[18O] + O2(g) -10.05 -12.94 -2.89 O2 + O[18O](g) -12.75 -15.64 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37349,12 +37310,12 @@ Calcite 1.56e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2743e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6824e-09 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 @@ -37374,14 +37335,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.453 Adjusted to redox equilibrium + pe = 11.290 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -37390,19 +37351,19 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.135 -126.135 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.834 -124.833 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -37411,9 +37372,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -37421,23 +37382,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.032 -40.031 0.001 (0) -O(0) 9.618e-13 - O2 4.790e-13 4.798e-13 -12.320 -12.319 0.001 (0) - O[18O] 1.911e-15 1.914e-15 -14.719 -14.718 0.001 (0) +H(0) 3.929e-40 + H2 1.965e-40 1.968e-40 -39.707 -39.706 0.001 (0) +O(0) 2.149e-13 + O2 1.070e-13 1.072e-13 -12.970 -12.970 0.001 (0) + O[18O] 4.272e-16 4.279e-16 -15.369 -15.369 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.092 -128.091 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.791 -126.790 0.001 (0) [13C](4) 6.498e-05 H[13C]O3- 5.241e-05 4.795e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.575e-08 4.582e-08 -7.340 -7.339 0.001 (0) @@ -37446,56 +37407,56 @@ O(0) 9.618e-13 CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.863 -138.862 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.561 -137.561 0.001 (0) [14C](4) 1.110e-15 H[14C]O3- 8.963e-16 8.200e-16 -15.048 -15.086 -0.039 (0) [14C]O2 1.865e-16 1.868e-16 -15.729 -15.729 0.001 (0) CaH[14C]O3+ 1.893e-17 1.736e-17 -16.723 -16.760 -0.037 (0) - H[14C][18O]O2- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0) - H[14C]O[18O]O- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0) H[14C]O2[18O]- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0) + H[14C]O[18O]O- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0) + H[14C][18O]O2- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0) Ca[14C]O3 1.038e-18 1.039e-18 -17.984 -17.983 0.001 (0) [14C]O[18O] 7.755e-19 7.768e-19 -18.110 -18.110 0.001 (0) [14C]O3-2 5.322e-19 3.729e-19 -18.274 -18.428 -0.155 (0) CaH[14C]O2[18O]+ 3.776e-20 3.464e-20 -19.423 -19.460 -0.037 (0) - CaH[14C][18O]O2+ 3.776e-20 3.464e-20 -19.423 -19.460 -0.037 (0) CaH[14C]O[18O]O+ 3.776e-20 3.464e-20 -19.423 -19.460 -0.037 (0) + CaH[14C][18O]O2+ 3.776e-20 3.464e-20 -19.423 -19.460 -0.037 (0) Ca[14C]O2[18O] 6.210e-21 6.221e-21 -20.207 -20.206 0.001 (0) + H[14C]O[18O]2- 3.568e-21 3.264e-21 -20.448 -20.486 -0.039 (0) H[14C][18O]2O- 3.568e-21 3.264e-21 -20.448 -20.486 -0.039 (0) H[14C][18O]O[18O]- 3.568e-21 3.264e-21 -20.448 -20.486 -0.039 (0) - H[14C]O[18O]2- 3.568e-21 3.264e-21 -20.448 -20.486 -0.039 (0) [14C]O2[18O]-2 3.186e-21 2.232e-21 -20.497 -20.651 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.915e-15 - O[18O] 1.911e-15 1.914e-15 -14.719 -14.718 0.001 (0) - [18O]2 1.907e-18 1.910e-18 -17.720 -17.719 0.001 (0) +[18O](0) 4.280e-16 + O[18O] 4.272e-16 4.279e-16 -15.369 -15.369 0.001 (0) + [18O]2 4.261e-19 4.268e-19 -18.370 -18.370 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) -125.23 -128.09 -2.86 [13C]H4 + [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) -19.63 -21.13 -1.50 [14C][18O]2 - [14C]H4(g) -136.00 -138.86 -2.86 [14C]H4 + [14C]H4(g) -134.70 -137.56 -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) -15.43 -17.72 -2.29 [18O]2 + [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] @@ -37509,14 +37470,14 @@ O(0) 9.618e-13 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) -123.27 -126.13 -2.86 CH4 + 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) -36.88 -40.03 -3.15 H2 + 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) -9.43 -12.32 -2.89 O2 - O[18O](g) -12.13 -15.02 -2.89 O[18O] + O2(g) -10.08 -12.97 -2.89 O2 + O[18O](g) -12.78 -15.67 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37606,12 +37567,12 @@ Calcite 1.61e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2512e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 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 -1.6053e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.72e-09 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 @@ -37631,14 +37592,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.452 Adjusted to redox equilibrium + pe = 11.295 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -37647,30 +37608,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.131 -126.130 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.871 -124.871 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -37678,81 +37639,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.031 -40.030 0.001 (0) -O(0) 9.568e-13 - O2 4.765e-13 4.773e-13 -12.322 -12.321 0.001 (0) - O[18O] 1.901e-15 1.905e-15 -14.721 -14.720 0.001 (0) +H(0) 3.845e-40 + H2 1.922e-40 1.926e-40 -39.716 -39.715 0.001 (0) +O(0) 2.245e-13 + O2 1.118e-13 1.120e-13 -12.952 -12.951 0.001 (0) + O[18O] 4.461e-16 4.468e-16 -15.351 -15.350 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.088 -128.087 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.828 -126.827 0.001 (0) [13C](4) 6.499e-05 H[13C]O3- 5.242e-05 4.796e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.575e-08 4.582e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.117e-08 2.184e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.868 -138.868 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.609 -137.608 0.001 (0) [14C](4) 1.084e-15 H[14C]O3- 8.758e-16 8.013e-16 -15.058 -15.096 -0.039 (0) [14C]O2 1.822e-16 1.825e-16 -15.739 -15.739 0.001 (0) CaH[14C]O3+ 1.849e-17 1.697e-17 -16.733 -16.770 -0.037 (0) - H[14C][18O]O2- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0) - H[14C]O[18O]O- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0) H[14C]O2[18O]- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0) + H[14C]O[18O]O- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0) + H[14C][18O]O2- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0) Ca[14C]O3 1.014e-18 1.016e-18 -17.994 -17.993 0.001 (0) [14C]O[18O] 7.578e-19 7.591e-19 -18.120 -18.120 0.001 (0) [14C]O3-2 5.201e-19 3.644e-19 -18.284 -18.438 -0.155 (0) CaH[14C]O2[18O]+ 3.690e-20 3.385e-20 -19.433 -19.470 -0.037 (0) - CaH[14C][18O]O2+ 3.690e-20 3.385e-20 -19.433 -19.470 -0.037 (0) CaH[14C]O[18O]O+ 3.690e-20 3.385e-20 -19.433 -19.470 -0.037 (0) + CaH[14C][18O]O2+ 3.690e-20 3.385e-20 -19.433 -19.470 -0.037 (0) Ca[14C]O2[18O] 6.069e-21 6.079e-21 -20.217 -20.216 0.001 (0) - H[14C][18O]O[18O]- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039 (0) H[14C]O[18O]2- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039 (0) H[14C][18O]2O- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039 (0) + H[14C][18O]O[18O]- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039 (0) [14C]O2[18O]-2 3.113e-21 2.181e-21 -20.507 -20.661 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.905e-15 - O[18O] 1.901e-15 1.905e-15 -14.721 -14.720 0.001 (0) - [18O]2 1.897e-18 1.900e-18 -17.722 -17.721 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.469e-16 + O[18O] 4.461e-16 4.468e-16 -15.351 -15.350 0.001 (0) + [18O]2 4.450e-19 4.457e-19 -18.352 -18.351 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) -125.23 -128.09 -2.86 [13C]H4 + [13C]H4(g) -123.97 -126.83 -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) -19.64 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -136.01 -138.87 -2.86 [14C]H4 + [14C]H4(g) -134.75 -137.61 -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) -15.43 -17.72 -2.29 [18O]2 + [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] @@ -37766,14 +37727,14 @@ O(0) 9.568e-13 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) -123.27 -126.13 -2.86 CH4 + 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) -36.88 -40.03 -3.15 H2 + 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) -9.43 -12.32 -2.89 O2 - O[18O](g) -12.13 -15.02 -2.89 O[18O] + O2(g) -10.06 -12.95 -2.89 O2 + O[18O](g) -12.76 -15.65 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37863,12 +37824,12 @@ Calcite 1.66e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2639e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7805e-09 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 @@ -37888,14 +37849,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.458 Adjusted to redox equilibrium + pe = 11.313 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -37904,20 +37865,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.179 -126.178 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.015 -125.014 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -37925,9 +37886,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -37935,50 +37896,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.043 -40.042 0.001 (0) -O(0) 1.011e-12 - O2 5.037e-13 5.045e-13 -12.298 -12.297 0.001 (0) - O[18O] 2.010e-15 2.013e-15 -14.697 -14.696 0.001 (0) +H(0) 3.541e-40 + H2 1.770e-40 1.773e-40 -39.752 -39.751 0.001 (0) +O(0) 2.647e-13 + O2 1.318e-13 1.320e-13 -12.880 -12.879 0.001 (0) + O[18O] 5.260e-16 5.268e-16 -15.279 -15.278 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.136 -128.135 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.971 -126.971 0.001 (0) [13C](4) 6.499e-05 H[13C]O3- 5.242e-05 4.796e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.575e-08 4.583e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.117e-08 2.184e-08 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.926 -138.926 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.762 -137.761 0.001 (0) [14C](4) 1.060e-15 H[14C]O3- 8.563e-16 7.834e-16 -15.067 -15.106 -0.039 (0) [14C]O2 1.782e-16 1.785e-16 -15.749 -15.748 0.001 (0) CaH[14C]O3+ 1.808e-17 1.659e-17 -16.743 -16.780 -0.037 (0) - H[14C][18O]O2- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0) - H[14C]O[18O]O- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0) H[14C]O2[18O]- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0) + H[14C]O[18O]O- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0) + H[14C][18O]O2- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0) Ca[14C]O3 9.912e-19 9.929e-19 -18.004 -18.003 0.001 (0) [14C]O[18O] 7.409e-19 7.421e-19 -18.130 -18.130 0.001 (0) [14C]O3-2 5.085e-19 3.562e-19 -18.294 -18.448 -0.155 (0) CaH[14C]O2[18O]+ 3.608e-20 3.309e-20 -19.443 -19.480 -0.037 (0) - CaH[14C][18O]O2+ 3.608e-20 3.309e-20 -19.443 -19.480 -0.037 (0) CaH[14C]O[18O]O+ 3.608e-20 3.309e-20 -19.443 -19.480 -0.037 (0) + CaH[14C][18O]O2+ 3.608e-20 3.309e-20 -19.443 -19.480 -0.037 (0) Ca[14C]O2[18O] 5.933e-21 5.943e-21 -20.227 -20.226 0.001 (0) H[14C]O[18O]2- 3.409e-21 3.118e-21 -20.467 -20.506 -0.039 (0) H[14C][18O]2O- 3.409e-21 3.118e-21 -20.467 -20.506 -0.039 (0) @@ -37987,29 +37948,29 @@ O(0) 1.011e-12 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.014e-15 - O[18O] 2.010e-15 2.013e-15 -14.697 -14.696 0.001 (0) - [18O]2 2.005e-18 2.008e-18 -17.698 -17.697 0.001 (0) +[18O](0) 5.270e-16 + O[18O] 5.260e-16 5.268e-16 -15.279 -15.278 0.001 (0) + [18O]2 5.247e-19 5.256e-19 -18.280 -18.279 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) -125.27 -128.13 -2.86 [13C]H4 + [13C]H4(g) -124.11 -126.97 -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) -19.64 -21.15 -1.50 [14C][18O]2 - [14C]H4(g) -136.07 -138.93 -2.86 [14C]H4 + [14C]H4(g) -134.90 -137.76 -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) -15.41 -17.70 -2.29 [18O]2 + [18O]2(g) -15.99 -18.28 -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] @@ -38023,14 +37984,14 @@ O(0) 1.011e-12 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) -123.32 -126.18 -2.86 CH4 + CH4(g) -122.15 -125.01 -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) -36.89 -40.04 -3.15 H2 + H2(g) -36.60 -39.75 -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) -9.40 -12.30 -2.89 O2 - O[18O](g) -12.10 -15.00 -2.89 O[18O] + O2(g) -9.99 -12.88 -2.89 O2 + O[18O](g) -12.69 -15.58 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38100,7 +38061,7 @@ Calcite 1.71e-02 R(18O) H3O+ 2.04132e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9923 permil R(13C) CO2(aq) 1.10496e-02 -11.68 permil - R(14C) CO2(aq) 1.75014e-13 14.884 pmc + R(14C) CO2(aq) 1.75013e-13 14.884 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9923 permil R(13C) HCO3- 1.11457e-02 -3.0819 permil @@ -38120,12 +38081,12 @@ Calcite 1.71e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2495e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 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 -1.7683e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8121e-09 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 @@ -38145,14 +38106,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.459 Adjusted to redox equilibrium + pe = 11.322 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -38161,30 +38122,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.188 -126.187 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.091 -125.090 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -38192,23 +38153,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.045 -40.044 0.001 (0) -O(0) 1.021e-12 - O2 5.086e-13 5.095e-13 -12.294 -12.293 0.001 (0) - O[18O] 2.030e-15 2.033e-15 -14.693 -14.692 0.001 (0) +H(0) 3.389e-40 + H2 1.695e-40 1.697e-40 -39.771 -39.770 0.001 (0) +O(0) 2.889e-13 + O2 1.439e-13 1.441e-13 -12.842 -12.841 0.001 (0) + O[18O] 5.741e-16 5.750e-16 -15.241 -15.240 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.144 -128.143 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.047 -127.047 0.001 (0) [13C](4) 6.499e-05 H[13C]O3- 5.242e-05 4.796e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.046e-07 9.569e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-07 9.569e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.569e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.569e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.576e-08 4.583e-08 -7.340 -7.339 0.001 (0) @@ -38217,56 +38178,56 @@ O(0) 1.021e-12 CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.944 -138.944 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.848 -137.847 0.001 (0) [14C](4) 1.037e-15 H[14C]O3- 8.376e-16 7.663e-16 -15.077 -15.116 -0.039 (0) [14C]O2 1.743e-16 1.746e-16 -15.759 -15.758 0.001 (0) CaH[14C]O3+ 1.769e-17 1.622e-17 -16.752 -16.790 -0.037 (0) - H[14C][18O]O2- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0) - H[14C]O[18O]O- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0) H[14C]O2[18O]- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0) + H[14C]O[18O]O- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0) + H[14C][18O]O2- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0) Ca[14C]O3 9.696e-19 9.712e-19 -18.013 -18.013 0.001 (0) [14C]O[18O] 7.247e-19 7.259e-19 -18.140 -18.139 0.001 (0) [14C]O3-2 4.974e-19 3.484e-19 -18.303 -18.458 -0.155 (0) CaH[14C]O2[18O]+ 3.529e-20 3.237e-20 -19.452 -19.490 -0.037 (0) - CaH[14C][18O]O2+ 3.529e-20 3.237e-20 -19.452 -19.490 -0.037 (0) CaH[14C]O[18O]O+ 3.529e-20 3.237e-20 -19.452 -19.490 -0.037 (0) + CaH[14C][18O]O2+ 3.529e-20 3.237e-20 -19.452 -19.490 -0.037 (0) Ca[14C]O2[18O] 5.804e-21 5.813e-21 -20.236 -20.236 0.001 (0) + H[14C]O[18O]2- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039 (0) H[14C][18O]2O- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039 (0) H[14C][18O]O[18O]- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039 (0) - H[14C]O[18O]2- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039 (0) [14C]O2[18O]-2 2.977e-21 2.086e-21 -20.526 -20.681 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.034e-15 - O[18O] 2.030e-15 2.033e-15 -14.693 -14.692 0.001 (0) - [18O]2 2.025e-18 2.028e-18 -17.694 -17.693 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 5.752e-16 + O[18O] 5.741e-16 5.750e-16 -15.241 -15.240 0.001 (0) + [18O]2 5.727e-19 5.736e-19 -18.242 -18.241 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) -125.28 -128.14 -2.86 [13C]H4 + [13C]H4(g) -124.19 -127.05 -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) -19.65 -21.16 -1.50 [14C][18O]2 - [14C]H4(g) -136.08 -138.94 -2.86 [14C]H4 + [14C]H4(g) -134.99 -137.85 -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) -15.40 -17.69 -2.29 [18O]2 + [18O]2(g) -15.95 -18.24 -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] @@ -38280,14 +38241,14 @@ O(0) 1.021e-12 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) -123.33 -126.19 -2.86 CH4 + CH4(g) -122.23 -125.09 -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) -36.89 -40.04 -3.15 H2 + H2(g) -36.62 -39.77 -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) -9.40 -12.29 -2.89 O2 - O[18O](g) -12.10 -14.99 -2.89 O[18O] + O2(g) -9.95 -12.84 -2.89 O2 + O[18O](g) -12.65 -15.54 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38377,12 +38338,12 @@ Calcite 1.76e-02 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 -2.2486e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2727e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 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 -1.6546e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6998e-09 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 @@ -38402,14 +38363,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.459 Adjusted to redox equilibrium + pe = 11.319 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -38418,20 +38379,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.187 -126.186 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.066 -125.066 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -38439,9 +38400,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -38449,81 +38410,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.045 -40.044 0.001 (0) -O(0) 1.021e-12 - O2 5.082e-13 5.091e-13 -12.294 -12.293 0.001 (0) - O[18O] 2.028e-15 2.031e-15 -14.693 -14.692 0.001 (0) +H(0) 3.437e-40 + H2 1.718e-40 1.721e-40 -39.765 -39.764 0.001 (0) +O(0) 2.809e-13 + O2 1.399e-13 1.401e-13 -12.854 -12.853 0.001 (0) + O[18O] 5.582e-16 5.592e-16 -15.253 -15.252 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.143 -128.143 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.023 -127.022 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.576e-08 4.583e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.118e-08 2.184e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.953 -138.952 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.833 -137.832 0.001 (0) [14C](4) 1.015e-15 H[14C]O3- 8.197e-16 7.499e-16 -15.086 -15.125 -0.039 (0) [14C]O2 1.706e-16 1.708e-16 -15.768 -15.767 0.001 (0) CaH[14C]O3+ 1.731e-17 1.588e-17 -16.762 -16.799 -0.037 (0) - H[14C][18O]O2- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0) - H[14C]O[18O]O- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0) H[14C]O2[18O]- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0) + H[14C]O[18O]O- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0) + H[14C][18O]O2- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0) Ca[14C]O3 9.489e-19 9.504e-19 -18.023 -18.022 0.001 (0) [14C]O[18O] 7.092e-19 7.104e-19 -18.149 -18.148 0.001 (0) [14C]O3-2 4.868e-19 3.410e-19 -18.313 -18.467 -0.155 (0) CaH[14C]O2[18O]+ 3.453e-20 3.168e-20 -19.462 -19.499 -0.037 (0) - CaH[14C][18O]O2+ 3.453e-20 3.168e-20 -19.462 -19.499 -0.037 (0) CaH[14C]O[18O]O+ 3.453e-20 3.168e-20 -19.462 -19.499 -0.037 (0) + CaH[14C][18O]O2+ 3.453e-20 3.168e-20 -19.462 -19.499 -0.037 (0) Ca[14C]O2[18O] 5.680e-21 5.689e-21 -20.246 -20.245 0.001 (0) - H[14C][18O]O[18O]- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039 (0) H[14C]O[18O]2- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039 (0) H[14C][18O]2O- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039 (0) + H[14C][18O]O[18O]- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039 (0) [14C]O2[18O]-2 2.914e-21 2.041e-21 -20.536 -20.690 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.032e-15 - O[18O] 2.028e-15 2.031e-15 -14.693 -14.692 0.001 (0) - [18O]2 2.023e-18 2.027e-18 -17.694 -17.693 0.001 (0) +[18O](0) 5.594e-16 + O[18O] 5.582e-16 5.592e-16 -15.253 -15.252 0.001 (0) + [18O]2 5.569e-19 5.578e-19 -18.254 -18.254 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) -125.28 -128.14 -2.86 [13C]H4 + [13C]H4(g) -124.16 -127.02 -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) -19.66 -21.17 -1.50 [14C][18O]2 - [14C]H4(g) -136.09 -138.95 -2.86 [14C]H4 + [14C]H4(g) -134.97 -137.83 -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) -15.40 -17.69 -2.29 [18O]2 + [18O]2(g) -15.96 -18.25 -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] @@ -38537,14 +38498,14 @@ O(0) 1.021e-12 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) -123.33 -126.19 -2.86 CH4 + CH4(g) -122.21 -125.07 -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) -36.89 -40.04 -3.15 H2 + H2(g) -36.61 -39.76 -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) -9.40 -12.29 -2.89 O2 - O[18O](g) -12.10 -14.99 -2.89 O[18O] + O2(g) -9.96 -12.85 -2.89 O2 + O[18O](g) -12.66 -15.55 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38634,12 +38595,12 @@ Calcite 1.81e-02 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 -2.2466e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2384e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 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 -1.5858e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6959e-09 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 @@ -38659,14 +38620,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.463 Adjusted to redox equilibrium + pe = 11.328 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -38675,30 +38636,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.219 -126.219 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.139 -125.138 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -38706,50 +38667,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.053 -40.052 0.001 (0) -O(0) 1.059e-12 - O2 5.275e-13 5.284e-13 -12.278 -12.277 0.001 (0) - O[18O] 2.105e-15 2.109e-15 -14.677 -14.676 0.001 (0) +H(0) 3.297e-40 + H2 1.648e-40 1.651e-40 -39.783 -39.782 0.001 (0) +O(0) 3.053e-13 + O2 1.520e-13 1.523e-13 -12.818 -12.817 0.001 (0) + O[18O] 6.067e-16 6.077e-16 -15.217 -15.216 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.176 -128.175 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.095 -127.095 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.576e-08 4.584e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.118e-08 2.184e-08 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.995 -138.994 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.914 -137.913 0.001 (0) [14C](4) 9.935e-16 H[14C]O3- 8.025e-16 7.342e-16 -15.096 -15.134 -0.039 (0) [14C]O2 1.670e-16 1.673e-16 -15.777 -15.777 0.001 (0) CaH[14C]O3+ 1.695e-17 1.555e-17 -16.771 -16.808 -0.037 (0) - H[14C][18O]O2- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0) - H[14C]O[18O]O- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0) H[14C]O2[18O]- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0) + H[14C]O[18O]O- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0) + H[14C][18O]O2- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0) Ca[14C]O3 9.290e-19 9.306e-19 -18.032 -18.031 0.001 (0) [14C]O[18O] 6.944e-19 6.955e-19 -18.158 -18.158 0.001 (0) [14C]O3-2 4.766e-19 3.339e-19 -18.322 -18.476 -0.155 (0) CaH[14C]O2[18O]+ 3.381e-20 3.102e-20 -19.471 -19.508 -0.037 (0) - CaH[14C][18O]O2+ 3.381e-20 3.102e-20 -19.471 -19.508 -0.037 (0) CaH[14C]O[18O]O+ 3.381e-20 3.102e-20 -19.471 -19.508 -0.037 (0) + CaH[14C][18O]O2+ 3.381e-20 3.102e-20 -19.471 -19.508 -0.037 (0) Ca[14C]O2[18O] 5.561e-21 5.570e-21 -20.255 -20.254 0.001 (0) H[14C]O[18O]2- 3.195e-21 2.923e-21 -20.496 -20.534 -0.039 (0) H[14C][18O]2O- 3.195e-21 2.923e-21 -20.496 -20.534 -0.039 (0) @@ -38758,29 +38719,29 @@ O(0) 1.059e-12 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.109e-15 - O[18O] 2.105e-15 2.109e-15 -14.677 -14.676 0.001 (0) - [18O]2 2.100e-18 2.103e-18 -17.678 -17.677 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 6.079e-16 + O[18O] 6.067e-16 6.077e-16 -15.217 -15.216 0.001 (0) + [18O]2 6.052e-19 6.062e-19 -18.218 -18.217 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) -125.32 -128.18 -2.86 [13C]H4 + [13C]H4(g) -124.23 -127.09 -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) -19.67 -21.18 -1.50 [14C][18O]2 - [14C]H4(g) -136.13 -138.99 -2.86 [14C]H4 + [14C]H4(g) -135.05 -137.91 -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) -15.39 -17.68 -2.29 [18O]2 + [18O]2(g) -15.93 -18.22 -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] @@ -38794,14 +38755,14 @@ O(0) 1.059e-12 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) -123.36 -126.22 -2.86 CH4 + CH4(g) -122.28 -125.14 -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) -36.90 -40.05 -3.15 H2 + H2(g) -36.63 -39.78 -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) -9.38 -12.28 -2.89 O2 - O[18O](g) -12.08 -14.98 -2.89 O[18O] + O2(g) -9.92 -12.82 -2.89 O2 + O[18O](g) -12.62 -15.52 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38891,12 +38852,12 @@ Calcite 1.86e-02 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 -2.275e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2343e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 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 -1.5976e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6414e-09 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 @@ -38916,14 +38877,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.461 Adjusted to redox equilibrium + pe = 11.324 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -38932,19 +38893,19 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.203 -126.202 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.102 -125.101 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -38953,9 +38914,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -38963,23 +38924,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.049 -40.048 0.001 (0) -O(0) 1.040e-12 - O2 5.177e-13 5.185e-13 -12.286 -12.285 0.001 (0) - O[18O] 2.066e-15 2.069e-15 -14.685 -14.684 0.001 (0) +H(0) 3.367e-40 + H2 1.683e-40 1.686e-40 -39.774 -39.773 0.001 (0) +O(0) 2.927e-13 + O2 1.458e-13 1.460e-13 -12.836 -12.836 0.001 (0) + O[18O] 5.817e-16 5.826e-16 -15.235 -15.235 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.159 -128.159 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.059 -127.058 0.001 (0) [13C](4) 6.501e-05 H[13C]O3- 5.244e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.576e-08 4.584e-08 -7.339 -7.339 0.001 (0) @@ -38988,56 +38949,56 @@ O(0) 1.040e-12 CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.987 -138.987 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.887 -137.886 0.001 (0) [14C](4) 9.731e-16 H[14C]O3- 7.861e-16 7.192e-16 -15.105 -15.143 -0.039 (0) [14C]O2 1.636e-16 1.638e-16 -15.786 -15.786 0.001 (0) CaH[14C]O3+ 1.660e-17 1.523e-17 -16.780 -16.817 -0.037 (0) - H[14C][18O]O2- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0) - H[14C]O[18O]O- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0) H[14C]O2[18O]- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0) + H[14C]O[18O]O- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0) + H[14C][18O]O2- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0) Ca[14C]O3 9.100e-19 9.115e-19 -18.041 -18.040 0.001 (0) [14C]O[18O] 6.802e-19 6.813e-19 -18.167 -18.167 0.001 (0) [14C]O3-2 4.668e-19 3.270e-19 -18.331 -18.485 -0.155 (0) CaH[14C]O2[18O]+ 3.312e-20 3.038e-20 -19.480 -19.517 -0.037 (0) - CaH[14C][18O]O2+ 3.312e-20 3.038e-20 -19.480 -19.517 -0.037 (0) CaH[14C]O[18O]O+ 3.312e-20 3.038e-20 -19.480 -19.517 -0.037 (0) + CaH[14C][18O]O2+ 3.312e-20 3.038e-20 -19.480 -19.517 -0.037 (0) Ca[14C]O2[18O] 5.447e-21 5.456e-21 -20.264 -20.263 0.001 (0) + H[14C]O[18O]2- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039 (0) H[14C][18O]2O- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039 (0) H[14C][18O]O[18O]- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039 (0) - H[14C]O[18O]2- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039 (0) [14C]O2[18O]-2 2.794e-21 1.957e-21 -20.554 -20.708 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.070e-15 - O[18O] 2.066e-15 2.069e-15 -14.685 -14.684 0.001 (0) - [18O]2 2.061e-18 2.064e-18 -17.686 -17.685 0.001 (0) +[18O](0) 5.829e-16 + O[18O] 5.817e-16 5.826e-16 -15.235 -15.235 0.001 (0) + [18O]2 5.803e-19 5.812e-19 -18.236 -18.236 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) -125.30 -128.16 -2.86 [13C]H4 + [13C]H4(g) -124.20 -127.06 -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) -19.68 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -136.13 -138.99 -2.86 [14C]H4 + [14C]H4(g) -135.03 -137.89 -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) -15.39 -17.69 -2.29 [18O]2 + [18O]2(g) -15.95 -18.24 -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] @@ -39051,14 +39012,14 @@ O(0) 1.040e-12 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) -123.34 -126.20 -2.86 CH4 + CH4(g) -122.24 -125.10 -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) -36.90 -40.05 -3.15 H2 + H2(g) -36.62 -39.77 -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) -9.39 -12.29 -2.89 O2 - O[18O](g) -12.09 -14.99 -2.89 O[18O] + O2(g) -9.94 -12.84 -2.89 O2 + O[18O](g) -12.64 -15.54 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39148,12 +39109,12 @@ Calcite 1.91e-02 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 -2.2478e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2714e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6787e-09 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 @@ -39173,14 +39134,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.462 Adjusted to redox equilibrium + pe = 11.330 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.535e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.824e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -39189,30 +39150,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.211 -126.210 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.152 -125.151 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -39220,81 +39181,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.051 -40.050 0.001 (0) -O(0) 1.050e-12 - O2 5.227e-13 5.235e-13 -12.282 -12.281 0.001 (0) - O[18O] 2.086e-15 2.089e-15 -14.681 -14.680 0.001 (0) +H(0) 3.273e-40 + H2 1.636e-40 1.639e-40 -39.786 -39.785 0.001 (0) +O(0) 3.098e-13 + O2 1.543e-13 1.546e-13 -12.812 -12.811 0.001 (0) + O[18O] 6.158e-16 6.168e-16 -15.211 -15.210 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.168 -128.167 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.108 -127.107 0.001 (0) [13C](4) 6.501e-05 H[13C]O3- 5.244e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-08 4.584e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.118e-08 2.185e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.004 -139.004 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.945 -137.944 0.001 (0) [14C](4) 9.536e-16 H[14C]O3- 7.703e-16 7.047e-16 -15.113 -15.152 -0.039 (0) [14C]O2 1.603e-16 1.605e-16 -15.795 -15.794 0.001 (0) CaH[14C]O3+ 1.627e-17 1.492e-17 -16.789 -16.826 -0.037 (0) - H[14C][18O]O2- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0) - H[14C]O[18O]O- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0) H[14C]O2[18O]- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0) + H[14C]O[18O]O- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0) + H[14C][18O]O2- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0) Ca[14C]O3 8.917e-19 8.932e-19 -18.050 -18.049 0.001 (0) [14C]O[18O] 6.665e-19 6.676e-19 -18.176 -18.175 0.001 (0) [14C]O3-2 4.574e-19 3.205e-19 -18.340 -18.494 -0.155 (0) CaH[14C]O2[18O]+ 3.245e-20 2.977e-20 -19.489 -19.526 -0.037 (0) - CaH[14C][18O]O2+ 3.245e-20 2.977e-20 -19.489 -19.526 -0.037 (0) CaH[14C]O[18O]O+ 3.245e-20 2.977e-20 -19.489 -19.526 -0.037 (0) + CaH[14C][18O]O2+ 3.245e-20 2.977e-20 -19.489 -19.526 -0.037 (0) Ca[14C]O2[18O] 5.338e-21 5.346e-21 -20.273 -20.272 0.001 (0) - H[14C][18O]O[18O]- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039 (0) H[14C]O[18O]2- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039 (0) H[14C][18O]2O- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039 (0) + H[14C][18O]O[18O]- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039 (0) [14C]O2[18O]-2 2.738e-21 1.918e-21 -20.563 -20.717 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.090e-15 - O[18O] 2.086e-15 2.089e-15 -14.681 -14.680 0.001 (0) - [18O]2 2.081e-18 2.084e-18 -17.682 -17.681 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 6.170e-16 + O[18O] 6.158e-16 6.168e-16 -15.211 -15.210 0.001 (0) + [18O]2 6.143e-19 6.153e-19 -18.212 -18.211 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) -125.31 -128.17 -2.86 [13C]H4 + [13C]H4(g) -124.25 -127.11 -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) -19.69 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -136.14 -139.00 -2.86 [14C]H4 + [14C]H4(g) -135.08 -137.94 -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) -15.39 -17.68 -2.29 [18O]2 + [18O]2(g) -15.92 -18.21 -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] @@ -39308,14 +39269,14 @@ O(0) 1.050e-12 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) -123.35 -126.21 -2.86 CH4 + CH4(g) -122.29 -125.15 -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) -36.90 -40.05 -3.15 H2 + H2(g) -36.64 -39.79 -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) -9.39 -12.28 -2.89 O2 - O[18O](g) -12.09 -14.98 -2.89 O[18O] + O2(g) -9.92 -12.81 -2.89 O2 + O[18O](g) -12.62 -15.51 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39405,12 +39366,12 @@ Calcite 1.96e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2845e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 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 -1.7805e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7544e-09 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 @@ -39430,14 +39391,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.463 Adjusted to redox equilibrium + pe = 11.328 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.534e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.823e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -39446,20 +39407,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.214 -126.213 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.140 -125.139 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -39467,9 +39428,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -39477,50 +39438,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.052 -40.051 0.001 (0) -O(0) 1.053e-12 - O2 5.242e-13 5.251e-13 -12.280 -12.280 0.001 (0) - O[18O] 2.092e-15 2.095e-15 -14.679 -14.679 0.001 (0) +H(0) 3.295e-40 + H2 1.647e-40 1.650e-40 -39.783 -39.782 0.001 (0) +O(0) 3.057e-13 + O2 1.522e-13 1.525e-13 -12.818 -12.817 0.001 (0) + O[18O] 6.074e-16 6.084e-16 -15.217 -15.216 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.170 -128.170 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.096 -127.095 0.001 (0) [13C](4) 6.501e-05 H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.016 -139.015 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.942 -137.941 0.001 (0) [14C](4) 9.348e-16 H[14C]O3- 7.551e-16 6.909e-16 -15.122 -15.161 -0.039 (0) [14C]O2 1.571e-16 1.574e-16 -15.804 -15.803 0.001 (0) CaH[14C]O3+ 1.595e-17 1.463e-17 -16.797 -16.835 -0.037 (0) - H[14C][18O]O2- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0) - H[14C]O[18O]O- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0) H[14C]O2[18O]- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0) + H[14C]O[18O]O- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0) + H[14C][18O]O2- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0) Ca[14C]O3 8.742e-19 8.756e-19 -18.058 -18.058 0.001 (0) [14C]O[18O] 6.534e-19 6.545e-19 -18.185 -18.184 0.001 (0) [14C]O3-2 4.484e-19 3.142e-19 -18.348 -18.503 -0.155 (0) CaH[14C]O2[18O]+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0) - CaH[14C][18O]O2+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0) CaH[14C]O[18O]O+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0) + CaH[14C][18O]O2+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0) Ca[14C]O2[18O] 5.232e-21 5.241e-21 -20.281 -20.281 0.001 (0) H[14C]O[18O]2- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039 (0) H[14C][18O]2O- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039 (0) @@ -39529,29 +39490,29 @@ O(0) 1.053e-12 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.096e-15 - O[18O] 2.092e-15 2.095e-15 -14.679 -14.679 0.001 (0) - [18O]2 2.087e-18 2.090e-18 -17.681 -17.680 0.001 (0) +[18O](0) 6.086e-16 + O[18O] 6.074e-16 6.084e-16 -15.217 -15.216 0.001 (0) + [18O]2 6.060e-19 6.070e-19 -18.218 -18.217 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) -125.31 -128.17 -2.86 [13C]H4 + [13C]H4(g) -124.24 -127.10 -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) -19.70 -21.20 -1.50 [14C][18O]2 - [14C]H4(g) -136.15 -139.01 -2.86 [14C]H4 + [14C]H4(g) -135.08 -137.94 -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) -15.39 -17.68 -2.29 [18O]2 + [18O]2(g) -15.93 -18.22 -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] @@ -39565,14 +39526,14 @@ O(0) 1.053e-12 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) -123.35 -126.21 -2.86 CH4 + CH4(g) -122.28 -125.14 -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) -36.90 -40.05 -3.15 H2 + H2(g) -36.63 -39.78 -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) -9.39 -12.28 -2.89 O2 - O[18O](g) -12.09 -14.98 -2.89 O[18O] + O2(g) -9.92 -12.82 -2.89 O2 + O[18O](g) -12.62 -15.52 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39636,7 +39597,7 @@ Calcite 2.01e-02 R(18O) 1.99519e-03 -4.99 permil R(13C) 1.11334e-02 -4.1896 permil - R(14C) 1.56986e-13 13.35 pmc + R(14C) 1.56985e-13 13.35 pmc R(18O) H2O(l) 1.99519e-03 -4.9915 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil @@ -39662,12 +39623,12 @@ Calcite 2.01e-02 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 -2.285e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2752e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5427e-09 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 @@ -39687,14 +39648,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.462 Adjusted to redox equilibrium + pe = 11.329 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.534e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.823e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -39703,30 +39664,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.210 -126.209 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.146 -125.145 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -39734,23 +39695,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.051 -40.050 0.001 (0) -O(0) 1.048e-12 - O2 5.218e-13 5.226e-13 -12.283 -12.282 0.001 (0) - O[18O] 2.082e-15 2.085e-15 -14.682 -14.681 0.001 (0) +H(0) 3.283e-40 + H2 1.641e-40 1.644e-40 -39.785 -39.784 0.001 (0) +O(0) 3.079e-13 + O2 1.533e-13 1.536e-13 -12.814 -12.814 0.001 (0) + O[18O] 6.119e-16 6.129e-16 -15.213 -15.213 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.166 -128.165 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.103 -127.102 0.001 (0) [13C](4) 6.502e-05 H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0) @@ -39759,56 +39720,56 @@ O(0) 1.048e-12 CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.020 -139.019 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.956 -137.956 0.001 (0) [14C](4) 9.168e-16 H[14C]O3- 7.406e-16 6.775e-16 -15.130 -15.169 -0.039 (0) [14C]O2 1.541e-16 1.544e-16 -15.812 -15.811 0.001 (0) CaH[14C]O3+ 1.564e-17 1.435e-17 -16.806 -16.843 -0.037 (0) - H[14C][18O]O2- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0) - H[14C]O[18O]O- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0) H[14C]O2[18O]- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0) + H[14C]O[18O]O- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0) + H[14C][18O]O2- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0) Ca[14C]O3 8.573e-19 8.587e-19 -18.067 -18.066 0.001 (0) [14C]O[18O] 6.408e-19 6.418e-19 -18.193 -18.193 0.001 (0) [14C]O3-2 4.398e-19 3.081e-19 -18.357 -18.511 -0.155 (0) CaH[14C]O2[18O]+ 3.120e-20 2.862e-20 -19.506 -19.543 -0.037 (0) - CaH[14C][18O]O2+ 3.120e-20 2.862e-20 -19.506 -19.543 -0.037 (0) CaH[14C]O[18O]O+ 3.120e-20 2.862e-20 -19.506 -19.543 -0.037 (0) + CaH[14C][18O]O2+ 3.120e-20 2.862e-20 -19.506 -19.543 -0.037 (0) Ca[14C]O2[18O] 5.131e-21 5.140e-21 -20.290 -20.289 0.001 (0) + H[14C]O[18O]2- 2.948e-21 2.697e-21 -20.530 -20.569 -0.039 (0) H[14C][18O]2O- 2.948e-21 2.697e-21 -20.530 -20.569 -0.039 (0) H[14C][18O]O[18O]- 2.948e-21 2.697e-21 -20.530 -20.569 -0.039 (0) - H[14C]O[18O]2- 2.948e-21 2.697e-21 -20.530 -20.569 -0.039 (0) [14C]O2[18O]-2 2.632e-21 1.844e-21 -20.580 -20.734 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.086e-15 - O[18O] 2.082e-15 2.085e-15 -14.682 -14.681 0.001 (0) - [18O]2 2.077e-18 2.080e-18 -17.683 -17.682 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 6.131e-16 + O[18O] 6.119e-16 6.129e-16 -15.213 -15.213 0.001 (0) + [18O]2 6.104e-19 6.114e-19 -18.214 -18.214 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) -125.31 -128.17 -2.86 [13C]H4 + [13C]H4(g) -124.24 -127.10 -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) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -136.16 -139.02 -2.86 [14C]H4 + [14C]H4(g) -135.10 -137.96 -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) -15.39 -17.68 -2.29 [18O]2 + [18O]2(g) -15.92 -18.21 -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] @@ -39822,14 +39783,14 @@ O(0) 1.048e-12 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) -123.35 -126.21 -2.86 CH4 + CH4(g) -122.29 -125.15 -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) -36.90 -40.05 -3.15 H2 + H2(g) -36.63 -39.78 -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) -9.39 -12.28 -2.89 O2 - O[18O](g) -12.09 -14.98 -2.89 O[18O] + O2(g) -9.92 -12.81 -2.89 O2 + O[18O](g) -12.62 -15.51 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39919,12 +39880,12 @@ Calcite 2.06e-02 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 -2.2201e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.241e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 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 -1.7145e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6863e-09 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 @@ -39944,14 +39905,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.462 Adjusted to redox equilibrium + pe = 11.327 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.534e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.823e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -39960,20 +39921,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.205 -126.205 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.131 -125.131 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -39981,9 +39942,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -39991,81 +39952,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.050 -40.049 0.001 (0) -O(0) 1.043e-12 - O2 5.192e-13 5.201e-13 -12.285 -12.284 0.001 (0) - O[18O] 2.072e-15 2.075e-15 -14.684 -14.683 0.001 (0) +H(0) 3.311e-40 + H2 1.655e-40 1.658e-40 -39.781 -39.780 0.001 (0) +O(0) 3.027e-13 + O2 1.507e-13 1.510e-13 -12.822 -12.821 0.001 (0) + O[18O] 6.015e-16 6.025e-16 -15.221 -15.220 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.162 -128.161 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.088 -127.087 0.001 (0) [13C](4) 6.502e-05 H[13C]O3- 5.245e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.024 -139.023 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.950 -137.949 0.001 (0) [14C](4) 8.994e-16 H[14C]O3- 7.265e-16 6.647e-16 -15.139 -15.177 -0.039 (0) [14C]O2 1.512e-16 1.514e-16 -15.821 -15.820 0.001 (0) CaH[14C]O3+ 1.534e-17 1.407e-17 -16.814 -16.852 -0.037 (0) - H[14C][18O]O2- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0) - H[14C]O[18O]O- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0) H[14C]O2[18O]- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0) + H[14C]O[18O]O- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0) + H[14C][18O]O2- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0) Ca[14C]O3 8.411e-19 8.425e-19 -18.075 -18.074 0.001 (0) [14C]O[18O] 6.287e-19 6.297e-19 -18.202 -18.201 0.001 (0) [14C]O3-2 4.315e-19 3.023e-19 -18.365 -18.520 -0.155 (0) CaH[14C]O2[18O]+ 3.061e-20 2.808e-20 -19.514 -19.552 -0.037 (0) - CaH[14C][18O]O2+ 3.061e-20 2.808e-20 -19.514 -19.552 -0.037 (0) CaH[14C]O[18O]O+ 3.061e-20 2.808e-20 -19.514 -19.552 -0.037 (0) + CaH[14C][18O]O2+ 3.061e-20 2.808e-20 -19.514 -19.552 -0.037 (0) Ca[14C]O2[18O] 5.034e-21 5.043e-21 -20.298 -20.297 0.001 (0) - H[14C][18O]O[18O]- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039 (0) H[14C]O[18O]2- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039 (0) H[14C][18O]2O- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039 (0) + H[14C][18O]O[18O]- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039 (0) [14C]O2[18O]-2 2.583e-21 1.809e-21 -20.588 -20.743 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.076e-15 - O[18O] 2.072e-15 2.075e-15 -14.684 -14.683 0.001 (0) - [18O]2 2.067e-18 2.070e-18 -17.685 -17.684 0.001 (0) +[18O](0) 6.027e-16 + O[18O] 6.015e-16 6.025e-16 -15.221 -15.220 0.001 (0) + [18O]2 6.001e-19 6.011e-19 -18.222 -18.221 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) -125.30 -128.16 -2.86 [13C]H4 + [13C]H4(g) -124.23 -127.09 -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) -19.72 -21.22 -1.50 [14C][18O]2 - [14C]H4(g) -136.16 -139.02 -2.86 [14C]H4 + [14C]H4(g) -135.09 -137.95 -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) -15.39 -17.68 -2.29 [18O]2 + [18O]2(g) -15.93 -18.22 -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] @@ -40079,14 +40040,14 @@ O(0) 1.043e-12 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) -123.34 -126.20 -2.86 CH4 + CH4(g) -122.27 -125.13 -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) -36.90 -40.05 -3.15 H2 + H2(g) -36.63 -39.78 -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) -9.39 -12.28 -2.89 O2 - O[18O](g) -12.09 -14.98 -2.89 O[18O] + O2(g) -9.93 -12.82 -2.89 O2 + O[18O](g) -12.63 -15.52 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40176,12 +40137,12 @@ Calcite 2.11e-02 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 -2.2623e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2512e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 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 -1.5711e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6798e-09 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 @@ -40201,14 +40162,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.461 Adjusted to redox equilibrium + pe = 11.318 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.533e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.823e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -40217,30 +40178,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.196 -126.195 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.055 -125.054 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -40248,50 +40209,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.047 -40.047 0.001 (0) -O(0) 1.031e-12 - O2 5.136e-13 5.145e-13 -12.289 -12.289 0.001 (0) - O[18O] 2.050e-15 2.053e-15 -14.688 -14.688 0.001 (0) +H(0) 3.459e-40 + H2 1.730e-40 1.733e-40 -39.762 -39.761 0.001 (0) +O(0) 2.773e-13 + O2 1.381e-13 1.383e-13 -12.860 -12.859 0.001 (0) + O[18O] 5.510e-16 5.519e-16 -15.259 -15.258 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.153 -128.152 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.011 -127.011 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-08 4.585e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.023 -139.022 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.882 -137.881 0.001 (0) [14C](4) 8.827e-16 H[14C]O3- 7.130e-16 6.523e-16 -15.147 -15.186 -0.039 (0) [14C]O2 1.484e-16 1.486e-16 -15.829 -15.828 0.001 (0) CaH[14C]O3+ 1.506e-17 1.381e-17 -16.822 -16.860 -0.037 (0) - H[14C][18O]O2- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0) - H[14C]O[18O]O- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0) H[14C]O2[18O]- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0) + H[14C]O[18O]O- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0) + H[14C][18O]O2- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0) Ca[14C]O3 8.254e-19 8.268e-19 -18.083 -18.083 0.001 (0) [14C]O[18O] 6.170e-19 6.180e-19 -18.210 -18.209 0.001 (0) [14C]O3-2 4.234e-19 2.966e-19 -18.373 -18.528 -0.155 (0) CaH[14C]O2[18O]+ 3.004e-20 2.756e-20 -19.522 -19.560 -0.037 (0) - CaH[14C][18O]O2+ 3.004e-20 2.756e-20 -19.522 -19.560 -0.037 (0) CaH[14C]O[18O]O+ 3.004e-20 2.756e-20 -19.522 -19.560 -0.037 (0) + CaH[14C][18O]O2+ 3.004e-20 2.756e-20 -19.522 -19.560 -0.037 (0) Ca[14C]O2[18O] 4.941e-21 4.949e-21 -20.306 -20.305 0.001 (0) H[14C]O[18O]2- 2.838e-21 2.597e-21 -20.547 -20.586 -0.039 (0) H[14C][18O]2O- 2.838e-21 2.597e-21 -20.547 -20.586 -0.039 (0) @@ -40300,29 +40261,29 @@ O(0) 1.031e-12 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.054e-15 - O[18O] 2.050e-15 2.053e-15 -14.688 -14.688 0.001 (0) - [18O]2 2.045e-18 2.048e-18 -17.689 -17.689 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 5.521e-16 + O[18O] 5.510e-16 5.519e-16 -15.259 -15.258 0.001 (0) + [18O]2 5.497e-19 5.506e-19 -18.260 -18.259 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) -125.29 -128.15 -2.86 [13C]H4 + [13C]H4(g) -124.15 -127.01 -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) -19.72 -21.23 -1.50 [14C][18O]2 - [14C]H4(g) -136.16 -139.02 -2.86 [14C]H4 + [14C]H4(g) -135.02 -137.88 -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) -15.40 -17.69 -2.29 [18O]2 + [18O]2(g) -15.97 -18.26 -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] @@ -40336,14 +40297,14 @@ O(0) 1.031e-12 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) -123.34 -126.20 -2.86 CH4 + CH4(g) -122.19 -125.05 -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) -36.90 -40.05 -3.15 H2 + H2(g) -36.61 -39.76 -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) -9.40 -12.29 -2.89 O2 - O[18O](g) -12.10 -14.99 -2.89 O[18O] + O2(g) -9.97 -12.86 -2.89 O2 + O[18O](g) -12.67 -15.56 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40433,12 +40394,12 @@ Calcite 2.16e-02 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 -2.2841e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2732e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 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 -1.7304e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6359e-09 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 @@ -40458,14 +40419,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.460 Adjusted to redox equilibrium + pe = 11.320 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.533e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.823e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -40474,19 +40435,19 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.195 -126.195 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.075 -125.074 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -40495,9 +40456,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -40505,23 +40466,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.047 -40.046 0.001 (0) -O(0) 1.030e-12 - O2 5.132e-13 5.140e-13 -12.290 -12.289 0.001 (0) - O[18O] 2.048e-15 2.051e-15 -14.689 -14.688 0.001 (0) +H(0) 3.420e-40 + H2 1.710e-40 1.713e-40 -39.767 -39.766 0.001 (0) +O(0) 2.836e-13 + O2 1.412e-13 1.415e-13 -12.850 -12.849 0.001 (0) + O[18O] 5.636e-16 5.646e-16 -15.249 -15.248 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.152 -128.151 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.031 -127.030 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-07 9.574e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.574e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.574e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.574e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-08 4.585e-08 -7.339 -7.339 0.001 (0) @@ -40530,56 +40491,56 @@ O(0) 1.030e-12 CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.030 -139.029 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.910 -137.909 0.001 (0) [14C](4) 8.666e-16 H[14C]O3- 7.000e-16 6.404e-16 -15.155 -15.194 -0.039 (0) [14C]O2 1.457e-16 1.459e-16 -15.837 -15.836 0.001 (0) CaH[14C]O3+ 1.478e-17 1.356e-17 -16.830 -16.868 -0.037 (0) - H[14C][18O]O2- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0) - H[14C]O[18O]O- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0) H[14C]O2[18O]- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0) + H[14C]O[18O]O- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0) + H[14C][18O]O2- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0) Ca[14C]O3 8.104e-19 8.117e-19 -18.091 -18.091 0.001 (0) [14C]O[18O] 6.057e-19 6.067e-19 -18.218 -18.217 0.001 (0) [14C]O3-2 4.157e-19 2.912e-19 -18.381 -18.536 -0.155 (0) CaH[14C]O2[18O]+ 2.949e-20 2.706e-20 -19.530 -19.568 -0.037 (0) - CaH[14C][18O]O2+ 2.949e-20 2.706e-20 -19.530 -19.568 -0.037 (0) CaH[14C]O[18O]O+ 2.949e-20 2.706e-20 -19.530 -19.568 -0.037 (0) + CaH[14C][18O]O2+ 2.949e-20 2.706e-20 -19.530 -19.568 -0.037 (0) Ca[14C]O2[18O] 4.851e-21 4.859e-21 -20.314 -20.313 0.001 (0) + H[14C]O[18O]2- 2.787e-21 2.549e-21 -20.555 -20.594 -0.039 (0) H[14C][18O]2O- 2.787e-21 2.549e-21 -20.555 -20.594 -0.039 (0) H[14C][18O]O[18O]- 2.787e-21 2.549e-21 -20.555 -20.594 -0.039 (0) - H[14C]O[18O]2- 2.787e-21 2.549e-21 -20.555 -20.594 -0.039 (0) [14C]O2[18O]-2 2.488e-21 1.743e-21 -20.604 -20.759 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.052e-15 - O[18O] 2.048e-15 2.051e-15 -14.689 -14.688 0.001 (0) - [18O]2 2.043e-18 2.046e-18 -17.690 -17.689 0.001 (0) +[18O](0) 5.648e-16 + O[18O] 5.636e-16 5.646e-16 -15.249 -15.248 0.001 (0) + [18O]2 5.623e-19 5.632e-19 -18.250 -18.249 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) -125.29 -128.15 -2.86 [13C]H4 + [13C]H4(g) -124.17 -127.03 -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) -19.73 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -136.17 -139.03 -2.86 [14C]H4 + [14C]H4(g) -135.05 -137.91 -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) -15.40 -17.69 -2.29 [18O]2 + [18O]2(g) -15.96 -18.25 -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] @@ -40593,14 +40554,14 @@ O(0) 1.030e-12 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) -123.33 -126.19 -2.86 CH4 + CH4(g) -122.21 -125.07 -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) -36.90 -40.05 -3.15 H2 + H2(g) -36.62 -39.77 -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) -9.40 -12.29 -2.89 O2 - O[18O](g) -12.10 -14.99 -2.89 O[18O] + O2(g) -9.96 -12.85 -2.89 O2 + O[18O](g) -12.66 -15.55 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40690,12 +40651,12 @@ Calcite 2.21e-02 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 -2.2525e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2405e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 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 -1.6289e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7378e-09 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 @@ -40715,14 +40676,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.460 Adjusted to redox equilibrium + pe = 11.320 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.533e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.822e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -40731,30 +40692,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.188 -126.188 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.071 -125.071 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -40762,81 +40723,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.045 -40.045 0.001 (0) -O(0) 1.022e-12 - O2 5.091e-13 5.100e-13 -12.293 -12.292 0.001 (0) - O[18O] 2.032e-15 2.035e-15 -14.692 -14.691 0.001 (0) +H(0) 3.427e-40 + H2 1.713e-40 1.716e-40 -39.766 -39.765 0.001 (0) +O(0) 2.826e-13 + O2 1.407e-13 1.410e-13 -12.852 -12.851 0.001 (0) + O[18O] 5.615e-16 5.624e-16 -15.251 -15.250 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.145 -128.144 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.028 -127.027 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-08 4.586e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.031 -139.030 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.914 -137.913 0.001 (0) [14C](4) 8.511e-16 H[14C]O3- 6.875e-16 6.290e-16 -15.163 -15.201 -0.039 (0) [14C]O2 1.431e-16 1.433e-16 -15.845 -15.844 0.001 (0) CaH[14C]O3+ 1.452e-17 1.332e-17 -16.838 -16.876 -0.037 (0) - H[14C][18O]O2- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0) - H[14C]O[18O]O- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0) H[14C]O2[18O]- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0) + H[14C]O[18O]O- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0) + H[14C][18O]O2- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0) Ca[14C]O3 7.959e-19 7.972e-19 -18.099 -18.098 0.001 (0) [14C]O[18O] 5.949e-19 5.958e-19 -18.226 -18.225 0.001 (0) [14C]O3-2 4.083e-19 2.860e-19 -18.389 -18.544 -0.155 (0) CaH[14C]O2[18O]+ 2.897e-20 2.657e-20 -19.538 -19.576 -0.037 (0) - CaH[14C][18O]O2+ 2.897e-20 2.657e-20 -19.538 -19.576 -0.037 (0) CaH[14C]O[18O]O+ 2.897e-20 2.657e-20 -19.538 -19.576 -0.037 (0) + CaH[14C][18O]O2+ 2.897e-20 2.657e-20 -19.538 -19.576 -0.037 (0) Ca[14C]O2[18O] 4.764e-21 4.772e-21 -20.322 -20.321 0.001 (0) - H[14C][18O]O[18O]- 2.737e-21 2.504e-21 -20.563 -20.601 -0.039 (0) H[14C]O[18O]2- 2.737e-21 2.504e-21 -20.563 -20.601 -0.039 (0) H[14C][18O]2O- 2.737e-21 2.504e-21 -20.563 -20.601 -0.039 (0) + H[14C][18O]O[18O]- 2.737e-21 2.504e-21 -20.563 -20.601 -0.039 (0) [14C]O2[18O]-2 2.444e-21 1.712e-21 -20.612 -20.767 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.036e-15 - O[18O] 2.032e-15 2.035e-15 -14.692 -14.691 0.001 (0) - [18O]2 2.027e-18 2.030e-18 -17.693 -17.692 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 5.626e-16 + O[18O] 5.615e-16 5.624e-16 -15.251 -15.250 0.001 (0) + [18O]2 5.602e-19 5.611e-19 -18.252 -18.251 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) -125.28 -128.14 -2.86 [13C]H4 + [13C]H4(g) -124.17 -127.03 -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) -19.74 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -136.17 -139.03 -2.86 [14C]H4 + [14C]H4(g) -135.05 -137.91 -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) -15.40 -17.69 -2.29 [18O]2 + [18O]2(g) -15.96 -18.25 -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] @@ -40850,14 +40811,14 @@ O(0) 1.022e-12 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) -123.33 -126.19 -2.86 CH4 + CH4(g) -122.21 -125.07 -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) -36.89 -40.04 -3.15 H2 + H2(g) -36.62 -39.77 -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) -9.40 -12.29 -2.89 O2 - O[18O](g) -12.10 -14.99 -2.89 O[18O] + O2(g) -9.96 -12.85 -2.89 O2 + O[18O](g) -12.66 -15.55 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40947,12 +40908,12 @@ Calcite 2.26e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0 +Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7017e-09 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 @@ -40972,14 +40933,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.463 Adjusted to redox equilibrium + pe = 11.329 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.532e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.822e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -40988,20 +40949,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.214 -126.214 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.141 -125.141 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -41009,9 +40970,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -41019,50 +40980,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.052 -40.051 0.001 (0) -O(0) 1.053e-12 - O2 5.245e-13 5.254e-13 -12.280 -12.280 0.001 (0) - O[18O] 2.093e-15 2.096e-15 -14.679 -14.679 0.001 (0) +H(0) 3.292e-40 + H2 1.646e-40 1.649e-40 -39.784 -39.783 0.001 (0) +O(0) 3.062e-13 + O2 1.525e-13 1.527e-13 -12.817 -12.816 0.001 (0) + O[18O] 6.085e-16 6.095e-16 -15.216 -15.215 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.171 -128.170 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.098 -127.097 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.246e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-08 4.586e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.120e-08 2.185e-08 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.065 -139.064 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.992 -137.991 0.001 (0) [14C](4) 8.361e-16 H[14C]O3- 6.754e-16 6.179e-16 -15.170 -15.209 -0.039 (0) [14C]O2 1.405e-16 1.408e-16 -15.852 -15.852 0.001 (0) CaH[14C]O3+ 1.426e-17 1.308e-17 -16.846 -16.883 -0.037 (0) - H[14C][18O]O2- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) - H[14C]O[18O]O- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) H[14C]O2[18O]- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) + H[14C]O[18O]O- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) + H[14C][18O]O2- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) Ca[14C]O3 7.818e-19 7.831e-19 -18.107 -18.106 0.001 (0) [14C]O[18O] 5.844e-19 5.853e-19 -18.233 -18.233 0.001 (0) [14C]O3-2 4.011e-19 2.810e-19 -18.397 -18.551 -0.155 (0) CaH[14C]O2[18O]+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0) - CaH[14C][18O]O2+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0) CaH[14C]O[18O]O+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0) + CaH[14C][18O]O2+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0) Ca[14C]O2[18O] 4.680e-21 4.688e-21 -20.330 -20.329 0.001 (0) H[14C]O[18O]2- 2.689e-21 2.460e-21 -20.570 -20.609 -0.039 (0) H[14C][18O]2O- 2.689e-21 2.460e-21 -20.570 -20.609 -0.039 (0) @@ -41071,29 +41032,29 @@ O(0) 1.053e-12 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.097e-15 - O[18O] 2.093e-15 2.096e-15 -14.679 -14.679 0.001 (0) - [18O]2 2.088e-18 2.091e-18 -17.680 -17.680 0.001 (0) +[18O](0) 6.097e-16 + O[18O] 6.085e-16 6.095e-16 -15.216 -15.215 0.001 (0) + [18O]2 6.070e-19 6.080e-19 -18.217 -18.216 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) -125.31 -128.17 -2.86 [13C]H4 + [13C]H4(g) -124.24 -127.10 -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) -19.75 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -136.20 -139.06 -2.86 [14C]H4 + [14C]H4(g) -135.13 -137.99 -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) -15.39 -17.68 -2.29 [18O]2 + [18O]2(g) -15.93 -18.22 -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] @@ -41107,14 +41068,14 @@ O(0) 1.053e-12 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) -123.35 -126.21 -2.86 CH4 + CH4(g) -122.28 -125.14 -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) -36.90 -40.05 -3.15 H2 + H2(g) -36.63 -39.78 -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) -9.39 -12.28 -2.89 O2 - O[18O](g) -12.09 -14.98 -2.89 O[18O] + O2(g) -9.92 -12.82 -2.89 O2 + O[18O](g) -12.62 -15.52 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41204,12 +41165,12 @@ Calcite 2.31e-02 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 -2.2593e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2797e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 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 -1.6196e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7285e-09 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 @@ -41229,14 +41190,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.461 Adjusted to redox equilibrium + pe = 11.327 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.532e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.822e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41245,30 +41206,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.199 -126.199 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.131 -125.130 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -41276,23 +41237,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.048 -40.047 0.001 (0) -O(0) 1.035e-12 - O2 5.156e-13 5.165e-13 -12.288 -12.287 0.001 (0) - O[18O] 2.058e-15 2.061e-15 -14.687 -14.686 0.001 (0) +H(0) 3.311e-40 + H2 1.656e-40 1.658e-40 -39.781 -39.780 0.001 (0) +O(0) 3.027e-13 + O2 1.507e-13 1.510e-13 -12.822 -12.821 0.001 (0) + O[18O] 6.015e-16 6.025e-16 -15.221 -15.220 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.156 -128.155 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.087 -127.087 0.001 (0) [13C](4) 6.504e-05 H[13C]O3- 5.246e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.586e-08 -7.339 -7.339 0.001 (0) @@ -41301,56 +41262,56 @@ O(0) 1.035e-12 CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.057 -139.057 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.989 -137.988 0.001 (0) [14C](4) 8.216e-16 H[14C]O3- 6.637e-16 6.072e-16 -15.178 -15.217 -0.039 (0) [14C]O2 1.381e-16 1.383e-16 -15.860 -15.859 0.001 (0) CaH[14C]O3+ 1.402e-17 1.286e-17 -16.853 -16.891 -0.037 (0) - H[14C][18O]O2- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0) - H[14C]O[18O]O- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0) H[14C]O2[18O]- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0) + H[14C]O[18O]O- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0) + H[14C][18O]O2- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0) Ca[14C]O3 7.683e-19 7.696e-19 -18.114 -18.114 0.001 (0) [14C]O[18O] 5.743e-19 5.752e-19 -18.241 -18.240 0.001 (0) [14C]O3-2 3.941e-19 2.761e-19 -18.404 -18.559 -0.155 (0) CaH[14C]O2[18O]+ 2.796e-20 2.565e-20 -19.553 -19.591 -0.037 (0) - CaH[14C][18O]O2+ 2.796e-20 2.565e-20 -19.553 -19.591 -0.037 (0) CaH[14C]O[18O]O+ 2.796e-20 2.565e-20 -19.553 -19.591 -0.037 (0) + CaH[14C][18O]O2+ 2.796e-20 2.565e-20 -19.553 -19.591 -0.037 (0) Ca[14C]O2[18O] 4.599e-21 4.606e-21 -20.337 -20.337 0.001 (0) + H[14C]O[18O]2- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039 (0) H[14C][18O]2O- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039 (0) H[14C][18O]O[18O]- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039 (0) - H[14C]O[18O]2- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039 (0) [14C]O2[18O]-2 2.359e-21 1.653e-21 -20.627 -20.782 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.062e-15 - O[18O] 2.058e-15 2.061e-15 -14.687 -14.686 0.001 (0) - [18O]2 2.053e-18 2.056e-18 -17.688 -17.687 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 6.027e-16 + O[18O] 6.015e-16 6.025e-16 -15.221 -15.220 0.001 (0) + [18O]2 6.000e-19 6.010e-19 -18.222 -18.221 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) -125.30 -128.16 -2.86 [13C]H4 + [13C]H4(g) -124.23 -127.09 -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) -19.76 -21.26 -1.50 [14C][18O]2 - [14C]H4(g) -136.20 -139.06 -2.86 [14C]H4 + [14C]H4(g) -135.13 -137.99 -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) -15.40 -17.69 -2.29 [18O]2 + [18O]2(g) -15.93 -18.22 -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] @@ -41364,14 +41325,14 @@ O(0) 1.035e-12 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) -123.34 -126.20 -2.86 CH4 + CH4(g) -122.27 -125.13 -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) -36.90 -40.05 -3.15 H2 + H2(g) -36.63 -39.78 -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) -9.39 -12.29 -2.89 O2 - O[18O](g) -12.09 -14.99 -2.89 O[18O] + O2(g) -9.93 -12.82 -2.89 O2 + O[18O](g) -12.63 -15.52 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41461,12 +41422,12 @@ Calcite 2.36e-02 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 -2.2353e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2569e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 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 -1.6441e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6174e-09 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 @@ -41486,14 +41447,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.461 Adjusted to redox equilibrium + pe = 11.326 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.532e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.822e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41502,20 +41463,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.196 -126.195 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.120 -125.119 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -41523,9 +41484,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -41533,81 +41494,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.047 -40.047 0.001 (0) -O(0) 1.031e-12 - O2 5.136e-13 5.144e-13 -12.289 -12.289 0.001 (0) - O[18O] 2.049e-15 2.053e-15 -14.688 -14.688 0.001 (0) +H(0) 3.333e-40 + H2 1.667e-40 1.669e-40 -39.778 -39.777 0.001 (0) +O(0) 2.987e-13 + O2 1.487e-13 1.490e-13 -12.828 -12.827 0.001 (0) + O[18O] 5.935e-16 5.945e-16 -15.227 -15.226 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.152 -128.152 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.076 -127.075 0.001 (0) [13C](4) 6.504e-05 H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.586e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.061 -139.061 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.985 -137.984 0.001 (0) [14C](4) 8.077e-16 H[14C]O3- 6.524e-16 5.969e-16 -15.185 -15.224 -0.039 (0) [14C]O2 1.358e-16 1.360e-16 -15.867 -15.867 0.001 (0) CaH[14C]O3+ 1.378e-17 1.264e-17 -16.861 -16.898 -0.037 (0) - H[14C][18O]O2- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0) - H[14C]O[18O]O- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0) H[14C]O2[18O]- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0) + H[14C]O[18O]O- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0) + H[14C][18O]O2- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0) Ca[14C]O3 7.553e-19 7.565e-19 -18.122 -18.121 0.001 (0) [14C]O[18O] 5.645e-19 5.654e-19 -18.248 -18.248 0.001 (0) [14C]O3-2 3.874e-19 2.714e-19 -18.412 -18.566 -0.155 (0) CaH[14C]O2[18O]+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037 (0) - CaH[14C][18O]O2+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037 (0) CaH[14C]O[18O]O+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037 (0) + CaH[14C][18O]O2+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037 (0) Ca[14C]O2[18O] 4.521e-21 4.528e-21 -20.345 -20.344 0.001 (0) - H[14C][18O]O[18O]- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039 (0) H[14C]O[18O]2- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039 (0) H[14C][18O]2O- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039 (0) + H[14C][18O]O[18O]- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039 (0) [14C]O2[18O]-2 2.319e-21 1.625e-21 -20.635 -20.789 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.054e-15 - O[18O] 2.049e-15 2.053e-15 -14.688 -14.688 0.001 (0) - [18O]2 2.045e-18 2.048e-18 -17.689 -17.689 0.001 (0) +[18O](0) 5.947e-16 + O[18O] 5.935e-16 5.945e-16 -15.227 -15.226 0.001 (0) + [18O]2 5.921e-19 5.931e-19 -18.228 -18.227 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) -125.29 -128.15 -2.86 [13C]H4 + [13C]H4(g) -124.22 -127.08 -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) -19.76 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -136.20 -139.06 -2.86 [14C]H4 + [14C]H4(g) -135.12 -137.98 -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) -15.40 -17.69 -2.29 [18O]2 + [18O]2(g) -15.94 -18.23 -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] @@ -41621,14 +41582,14 @@ O(0) 1.031e-12 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) -123.34 -126.20 -2.86 CH4 + CH4(g) -122.26 -125.12 -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) -36.90 -40.05 -3.15 H2 + H2(g) -36.63 -39.78 -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) -9.40 -12.29 -2.89 O2 - O[18O](g) -12.10 -14.99 -2.89 O[18O] + O2(g) -9.93 -12.83 -2.89 O2 + O[18O](g) -12.63 -15.53 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41718,12 +41679,12 @@ Calcite 2.41e-02 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 -2.2249e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2464e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 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 -1.6646e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.57e-09 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 @@ -41743,14 +41704,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.458 Adjusted to redox equilibrium + pe = 11.321 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.532e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41759,30 +41720,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.173 -126.172 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.082 -125.081 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -41790,50 +41751,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.042 -40.041 0.001 (0) -O(0) 1.004e-12 - O2 5.002e-13 5.010e-13 -12.301 -12.300 0.001 (0) - O[18O] 1.996e-15 1.999e-15 -14.700 -14.699 0.001 (0) +H(0) 3.406e-40 + H2 1.703e-40 1.706e-40 -39.769 -39.768 0.001 (0) +O(0) 2.860e-13 + O2 1.424e-13 1.426e-13 -12.846 -12.846 0.001 (0) + O[18O] 5.683e-16 5.692e-16 -15.245 -15.245 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.129 -128.129 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.038 -127.037 0.001 (0) [13C](4) 6.504e-05 H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.586e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.046 -139.045 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.955 -137.954 0.001 (0) [14C](4) 7.942e-16 H[14C]O3- 6.415e-16 5.869e-16 -15.193 -15.231 -0.039 (0) [14C]O2 1.335e-16 1.337e-16 -15.875 -15.874 0.001 (0) CaH[14C]O3+ 1.355e-17 1.243e-17 -16.868 -16.906 -0.037 (0) - H[14C][18O]O2- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0) - H[14C]O[18O]O- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0) H[14C]O2[18O]- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0) + H[14C]O[18O]O- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0) + H[14C][18O]O2- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0) Ca[14C]O3 7.426e-19 7.439e-19 -18.129 -18.129 0.001 (0) [14C]O[18O] 5.551e-19 5.560e-19 -18.256 -18.255 0.001 (0) [14C]O3-2 3.810e-19 2.669e-19 -18.419 -18.574 -0.155 (0) CaH[14C]O2[18O]+ 2.703e-20 2.479e-20 -19.568 -19.606 -0.037 (0) - CaH[14C][18O]O2+ 2.703e-20 2.479e-20 -19.568 -19.606 -0.037 (0) CaH[14C]O[18O]O+ 2.703e-20 2.479e-20 -19.568 -19.606 -0.037 (0) + CaH[14C][18O]O2+ 2.703e-20 2.479e-20 -19.568 -19.606 -0.037 (0) Ca[14C]O2[18O] 4.445e-21 4.452e-21 -20.352 -20.351 0.001 (0) H[14C]O[18O]2- 2.554e-21 2.336e-21 -20.593 -20.631 -0.039 (0) H[14C][18O]2O- 2.554e-21 2.336e-21 -20.593 -20.631 -0.039 (0) @@ -41842,29 +41803,29 @@ O(0) 1.004e-12 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.000e-15 - O[18O] 1.996e-15 1.999e-15 -14.700 -14.699 0.001 (0) - [18O]2 1.991e-18 1.994e-18 -17.701 -17.700 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 5.694e-16 + O[18O] 5.683e-16 5.692e-16 -15.245 -15.245 0.001 (0) + [18O]2 5.669e-19 5.678e-19 -18.246 -18.246 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) -125.27 -128.13 -2.86 [13C]H4 + [13C]H4(g) -124.18 -127.04 -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) -19.77 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -136.18 -139.04 -2.86 [14C]H4 + [14C]H4(g) -135.09 -137.95 -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) -15.41 -17.70 -2.29 [18O]2 + [18O]2(g) -15.96 -18.25 -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] @@ -41878,14 +41839,14 @@ O(0) 1.004e-12 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) -123.31 -126.17 -2.86 CH4 + CH4(g) -122.22 -125.08 -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) -36.89 -40.04 -3.15 H2 + H2(g) -36.62 -39.77 -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) -9.41 -12.30 -2.89 O2 - O[18O](g) -12.11 -15.00 -2.89 O[18O] + O2(g) -9.95 -12.85 -2.89 O2 + O[18O](g) -12.65 -15.55 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41975,12 +41936,12 @@ Calcite 2.46e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2834e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6622e-09 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 @@ -42000,14 +41961,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.461 Adjusted to redox equilibrium + pe = 11.331 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.532e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.822e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42016,19 +41977,19 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.203 -126.202 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.162 -125.162 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -42037,9 +41998,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -42047,23 +42008,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.049 -40.048 0.001 (0) -O(0) 1.039e-12 - O2 5.176e-13 5.184e-13 -12.286 -12.285 0.001 (0) - O[18O] 2.065e-15 2.069e-15 -14.685 -14.684 0.001 (0) +H(0) 3.252e-40 + H2 1.626e-40 1.629e-40 -39.789 -39.788 0.001 (0) +O(0) 3.137e-13 + O2 1.562e-13 1.565e-13 -12.806 -12.805 0.001 (0) + O[18O] 6.235e-16 6.245e-16 -15.205 -15.204 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.159 -128.158 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.119 -127.118 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.339 0.001 (0) @@ -42072,56 +42033,56 @@ O(0) 1.039e-12 CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.083 -139.082 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.042 -138.042 0.001 (0) [14C](4) 7.811e-16 H[14C]O3- 6.310e-16 5.772e-16 -15.200 -15.239 -0.039 (0) [14C]O2 1.313e-16 1.315e-16 -15.882 -15.881 0.001 (0) CaH[14C]O3+ 1.332e-17 1.222e-17 -16.875 -16.913 -0.037 (0) - H[14C][18O]O2- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0) - H[14C]O[18O]O- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0) H[14C]O2[18O]- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0) + H[14C]O[18O]O- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0) + H[14C][18O]O2- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0) Ca[14C]O3 7.304e-19 7.316e-19 -18.136 -18.136 0.001 (0) [14C]O[18O] 5.459e-19 5.468e-19 -18.263 -18.262 0.001 (0) [14C]O3-2 3.747e-19 2.625e-19 -18.426 -18.581 -0.155 (0) CaH[14C]O2[18O]+ 2.658e-20 2.439e-20 -19.575 -19.613 -0.037 (0) - CaH[14C][18O]O2+ 2.658e-20 2.439e-20 -19.575 -19.613 -0.037 (0) CaH[14C]O[18O]O+ 2.658e-20 2.439e-20 -19.575 -19.613 -0.037 (0) + CaH[14C][18O]O2+ 2.658e-20 2.439e-20 -19.575 -19.613 -0.037 (0) Ca[14C]O2[18O] 4.372e-21 4.379e-21 -20.359 -20.359 0.001 (0) + H[14C]O[18O]2- 2.512e-21 2.298e-21 -20.600 -20.639 -0.039 (0) H[14C][18O]2O- 2.512e-21 2.298e-21 -20.600 -20.639 -0.039 (0) H[14C][18O]O[18O]- 2.512e-21 2.298e-21 -20.600 -20.639 -0.039 (0) - H[14C]O[18O]2- 2.512e-21 2.298e-21 -20.600 -20.639 -0.039 (0) [14C]O2[18O]-2 2.243e-21 1.571e-21 -20.649 -20.804 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.069e-15 - O[18O] 2.065e-15 2.069e-15 -14.685 -14.684 0.001 (0) - [18O]2 2.060e-18 2.064e-18 -17.686 -17.685 0.001 (0) +[18O](0) 6.247e-16 + O[18O] 6.235e-16 6.245e-16 -15.205 -15.204 0.001 (0) + [18O]2 6.220e-19 6.230e-19 -18.206 -18.206 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) -125.30 -128.16 -2.86 [13C]H4 + [13C]H4(g) -124.26 -127.12 -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) -19.78 -21.28 -1.50 [14C][18O]2 - [14C]H4(g) -136.22 -139.08 -2.86 [14C]H4 + [14C]H4(g) -135.18 -138.04 -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) -15.40 -17.69 -2.29 [18O]2 + [18O]2(g) -15.92 -18.21 -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] @@ -42135,14 +42096,14 @@ O(0) 1.039e-12 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) -123.34 -126.20 -2.86 CH4 + CH4(g) -122.30 -125.16 -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) -36.90 -40.05 -3.15 H2 + H2(g) -36.64 -39.79 -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) -9.39 -12.29 -2.89 O2 - O[18O](g) -12.09 -14.99 -2.89 O[18O] + O2(g) -9.91 -12.81 -2.89 O2 + O[18O](g) -12.61 -15.51 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42232,12 +42193,12 @@ Calcite 2.51e-02 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 -2.2495e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2371e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6366e-09 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 @@ -42257,14 +42218,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.461 Adjusted to redox equilibrium + pe = 11.330 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.532e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42273,30 +42234,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.200 -126.199 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.154 -125.154 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -42304,81 +42265,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.048 -40.048 0.001 (0) -O(0) 1.036e-12 - O2 5.161e-13 5.169e-13 -12.287 -12.287 0.001 (0) - O[18O] 2.059e-15 2.063e-15 -14.686 -14.686 0.001 (0) +H(0) 3.267e-40 + H2 1.634e-40 1.636e-40 -39.787 -39.786 0.001 (0) +O(0) 3.108e-13 + O2 1.548e-13 1.551e-13 -12.810 -12.810 0.001 (0) + O[18O] 6.177e-16 6.187e-16 -15.209 -15.209 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.156 -128.156 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.111 -127.110 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.087 -139.087 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.041 -138.041 0.001 (0) [14C](4) 7.685e-16 H[14C]O3- 6.208e-16 5.679e-16 -15.207 -15.246 -0.039 (0) [14C]O2 1.292e-16 1.294e-16 -15.889 -15.888 0.001 (0) CaH[14C]O3+ 1.311e-17 1.202e-17 -16.882 -16.920 -0.037 (0) - H[14C][18O]O2- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0) - H[14C]O[18O]O- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0) H[14C]O2[18O]- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0) + H[14C]O[18O]O- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0) + H[14C][18O]O2- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0) Ca[14C]O3 7.186e-19 7.198e-19 -18.144 -18.143 0.001 (0) [14C]O[18O] 5.371e-19 5.380e-19 -18.270 -18.269 0.001 (0) [14C]O3-2 3.686e-19 2.582e-19 -18.433 -18.588 -0.155 (0) CaH[14C]O2[18O]+ 2.615e-20 2.399e-20 -19.582 -19.620 -0.037 (0) - CaH[14C][18O]O2+ 2.615e-20 2.399e-20 -19.582 -19.620 -0.037 (0) CaH[14C]O[18O]O+ 2.615e-20 2.399e-20 -19.582 -19.620 -0.037 (0) + CaH[14C][18O]O2+ 2.615e-20 2.399e-20 -19.582 -19.620 -0.037 (0) Ca[14C]O2[18O] 4.301e-21 4.308e-21 -20.366 -20.366 0.001 (0) - H[14C][18O]O[18O]- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039 (0) H[14C]O[18O]2- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039 (0) H[14C][18O]2O- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039 (0) + H[14C][18O]O[18O]- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039 (0) [14C]O2[18O]-2 2.206e-21 1.546e-21 -20.656 -20.811 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.064e-15 - O[18O] 2.059e-15 2.063e-15 -14.686 -14.686 0.001 (0) - [18O]2 2.054e-18 2.058e-18 -17.687 -17.687 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 6.189e-16 + O[18O] 6.177e-16 6.187e-16 -15.209 -15.209 0.001 (0) + [18O]2 6.162e-19 6.172e-19 -18.210 -18.210 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) -125.30 -128.16 -2.86 [13C]H4 + [13C]H4(g) -124.25 -127.11 -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) -19.78 -21.29 -1.50 [14C][18O]2 - [14C]H4(g) -136.23 -139.09 -2.86 [14C]H4 + [14C]H4(g) -135.18 -138.04 -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) -15.40 -17.69 -2.29 [18O]2 + [18O]2(g) -15.92 -18.21 -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] @@ -42392,14 +42353,14 @@ O(0) 1.036e-12 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) -123.34 -126.20 -2.86 CH4 + CH4(g) -122.29 -125.15 -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) -36.90 -40.05 -3.15 H2 + H2(g) -36.64 -39.79 -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) -9.39 -12.29 -2.89 O2 - O[18O](g) -12.09 -14.99 -2.89 O[18O] + O2(g) -9.92 -12.81 -2.89 O2 + O[18O](g) -12.62 -15.51 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42489,12 +42450,12 @@ Calcite 2.56e-02 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 -2.2868e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2421e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 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 -1.7433e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7139e-09 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 @@ -42514,14 +42475,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.464 Adjusted to redox equilibrium + pe = 11.338 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.532e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42530,20 +42491,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.220 -126.219 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.218 -125.218 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -42551,9 +42512,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -42561,50 +42522,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.053 -40.053 0.001 (0) -O(0) 1.060e-12 - O2 5.280e-13 5.288e-13 -12.277 -12.277 0.001 (0) - O[18O] 2.107e-15 2.110e-15 -14.676 -14.676 0.001 (0) +H(0) 3.149e-40 + H2 1.575e-40 1.577e-40 -39.803 -39.802 0.001 (0) +O(0) 3.346e-13 + O2 1.666e-13 1.669e-13 -12.778 -12.778 0.001 (0) + O[18O] 6.649e-16 6.660e-16 -15.177 -15.177 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.176 -128.175 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.174 -127.174 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.114 -139.113 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.112 -138.112 0.001 (0) [14C](4) 7.562e-16 H[14C]O3- 6.109e-16 5.589e-16 -15.214 -15.253 -0.039 (0) [14C]O2 1.271e-16 1.273e-16 -15.896 -15.895 0.001 (0) CaH[14C]O3+ 1.290e-17 1.183e-17 -16.889 -16.927 -0.037 (0) - H[14C][18O]O2- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0) - H[14C]O[18O]O- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0) H[14C]O2[18O]- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0) + H[14C]O[18O]O- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0) + H[14C][18O]O2- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0) Ca[14C]O3 7.072e-19 7.083e-19 -18.150 -18.150 0.001 (0) [14C]O[18O] 5.286e-19 5.294e-19 -18.277 -18.276 0.001 (0) [14C]O3-2 3.628e-19 2.541e-19 -18.440 -18.595 -0.155 (0) CaH[14C]O2[18O]+ 2.574e-20 2.361e-20 -19.589 -19.627 -0.037 (0) - CaH[14C][18O]O2+ 2.574e-20 2.361e-20 -19.589 -19.627 -0.037 (0) CaH[14C]O[18O]O+ 2.574e-20 2.361e-20 -19.589 -19.627 -0.037 (0) + CaH[14C][18O]O2+ 2.574e-20 2.361e-20 -19.589 -19.627 -0.037 (0) Ca[14C]O2[18O] 4.233e-21 4.240e-21 -20.373 -20.373 0.001 (0) H[14C]O[18O]2- 2.432e-21 2.225e-21 -20.614 -20.653 -0.039 (0) H[14C][18O]2O- 2.432e-21 2.225e-21 -20.614 -20.653 -0.039 (0) @@ -42613,29 +42574,29 @@ O(0) 1.060e-12 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.111e-15 - O[18O] 2.107e-15 2.110e-15 -14.676 -14.676 0.001 (0) - [18O]2 2.102e-18 2.105e-18 -17.677 -17.677 0.001 (0) +[18O](0) 6.662e-16 + O[18O] 6.649e-16 6.660e-16 -15.177 -15.177 0.001 (0) + [18O]2 6.633e-19 6.644e-19 -18.178 -18.178 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) -125.32 -128.18 -2.86 [13C]H4 + [13C]H4(g) -124.31 -127.17 -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) -19.79 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -136.25 -139.11 -2.86 [14C]H4 + [14C]H4(g) -135.25 -138.11 -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) -15.39 -17.68 -2.29 [18O]2 + [18O]2(g) -15.89 -18.18 -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] @@ -42649,14 +42610,14 @@ O(0) 1.060e-12 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) -123.36 -126.22 -2.86 CH4 + CH4(g) -122.36 -125.22 -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) -36.90 -40.05 -3.15 H2 + H2(g) -36.65 -39.80 -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) -9.38 -12.28 -2.89 O2 - O[18O](g) -12.08 -14.98 -2.89 O[18O] + O2(g) -9.89 -12.78 -2.89 O2 + O[18O](g) -12.59 -15.48 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42746,12 +42707,12 @@ Calcite 2.61e-02 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 -2.275e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2623e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 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 -1.7354e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7748e-09 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 @@ -42771,14 +42732,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.462 Adjusted to redox equilibrium + pe = 11.339 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.532e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42787,30 +42748,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.209 -126.209 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.222 -125.222 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -42818,23 +42779,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.051 -40.050 0.001 (0) -O(0) 1.047e-12 - O2 5.217e-13 5.225e-13 -12.283 -12.282 0.001 (0) - O[18O] 2.082e-15 2.085e-15 -14.682 -14.681 0.001 (0) +H(0) 3.142e-40 + H2 1.571e-40 1.574e-40 -39.804 -39.803 0.001 (0) +O(0) 3.361e-13 + O2 1.674e-13 1.677e-13 -12.776 -12.776 0.001 (0) + O[18O] 6.680e-16 6.691e-16 -15.175 -15.175 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.166 -128.165 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.179 -127.178 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0) @@ -42843,56 +42804,56 @@ O(0) 1.047e-12 CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.110 -139.110 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -138.123 -138.122 0.001 (0) [14C](4) 7.444e-16 H[14C]O3- 6.013e-16 5.501e-16 -15.221 -15.260 -0.039 (0) [14C]O2 1.251e-16 1.253e-16 -15.903 -15.902 0.001 (0) CaH[14C]O3+ 1.270e-17 1.165e-17 -16.896 -16.934 -0.037 (0) - H[14C][18O]O2- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0) - H[14C]O[18O]O- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0) H[14C]O2[18O]- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0) + H[14C]O[18O]O- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0) + H[14C][18O]O2- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0) Ca[14C]O3 6.961e-19 6.972e-19 -18.157 -18.157 0.001 (0) [14C]O[18O] 5.203e-19 5.211e-19 -18.284 -18.283 0.001 (0) [14C]O3-2 3.571e-19 2.501e-19 -18.447 -18.602 -0.155 (0) CaH[14C]O2[18O]+ 2.533e-20 2.324e-20 -19.596 -19.634 -0.037 (0) - CaH[14C][18O]O2+ 2.533e-20 2.324e-20 -19.596 -19.634 -0.037 (0) CaH[14C]O[18O]O+ 2.533e-20 2.324e-20 -19.596 -19.634 -0.037 (0) + CaH[14C][18O]O2+ 2.533e-20 2.324e-20 -19.596 -19.634 -0.037 (0) Ca[14C]O2[18O] 4.166e-21 4.173e-21 -20.380 -20.380 0.001 (0) + H[14C]O[18O]2- 2.394e-21 2.190e-21 -20.621 -20.660 -0.039 (0) H[14C][18O]2O- 2.394e-21 2.190e-21 -20.621 -20.660 -0.039 (0) H[14C][18O]O[18O]- 2.394e-21 2.190e-21 -20.621 -20.660 -0.039 (0) - H[14C]O[18O]2- 2.394e-21 2.190e-21 -20.621 -20.660 -0.039 (0) [14C]O2[18O]-2 2.137e-21 1.497e-21 -20.670 -20.825 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.086e-15 - O[18O] 2.082e-15 2.085e-15 -14.682 -14.681 0.001 (0) - [18O]2 2.077e-18 2.080e-18 -17.683 -17.682 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 6.693e-16 + O[18O] 6.680e-16 6.691e-16 -15.175 -15.175 0.001 (0) + [18O]2 6.664e-19 6.675e-19 -18.176 -18.176 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) -125.31 -128.17 -2.86 [13C]H4 + [13C]H4(g) -124.32 -127.18 -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) -19.80 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -136.25 -139.11 -2.86 [14C]H4 + [14C]H4(g) -135.26 -138.12 -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) -15.39 -17.68 -2.29 [18O]2 + [18O]2(g) -15.89 -18.18 -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] @@ -42906,14 +42867,14 @@ O(0) 1.047e-12 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) -123.35 -126.21 -2.86 CH4 + CH4(g) -122.36 -125.22 -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) -36.90 -40.05 -3.15 H2 + H2(g) -36.65 -39.80 -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) -9.39 -12.28 -2.89 O2 - O[18O](g) -12.09 -14.98 -2.89 O[18O] + O2(g) -9.88 -12.78 -2.89 O2 + O[18O](g) -12.58 -15.48 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43003,12 +42964,12 @@ Calcite 2.66e-02 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 -2.2489e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.268e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 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 -1.6008e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7072e-09 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 @@ -43028,14 +42989,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.456 Adjusted to redox equilibrium + pe = 11.319 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.532e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43044,20 +43005,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.163 -126.162 0.001 (0) + CH4 0.000e+00 0.000e+00 -125.067 -125.066 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -43065,9 +43026,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -43075,81 +43036,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.039 -40.038 0.001 (0) -O(0) 9.923e-13 - O2 4.942e-13 4.950e-13 -12.306 -12.305 0.001 (0) - O[18O] 1.972e-15 1.975e-15 -14.705 -14.704 0.001 (0) +H(0) 3.437e-40 + H2 1.718e-40 1.721e-40 -39.765 -39.764 0.001 (0) +O(0) 2.810e-13 + O2 1.399e-13 1.402e-13 -12.854 -12.853 0.001 (0) + O[18O] 5.584e-16 5.593e-16 -15.253 -15.252 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.119 -128.118 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -127.023 -127.022 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.070 -139.069 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.974 -137.973 0.001 (0) [14C](4) 7.329e-16 H[14C]O3- 5.920e-16 5.416e-16 -15.228 -15.266 -0.039 (0) [14C]O2 1.232e-16 1.234e-16 -15.909 -15.909 0.001 (0) CaH[14C]O3+ 1.250e-17 1.147e-17 -16.903 -16.941 -0.037 (0) - H[14C][18O]O2- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) - H[14C]O[18O]O- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) H[14C]O2[18O]- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) + H[14C]O[18O]O- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) + H[14C][18O]O2- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) Ca[14C]O3 6.853e-19 6.865e-19 -18.164 -18.163 0.001 (0) [14C]O[18O] 5.122e-19 5.131e-19 -18.291 -18.290 0.001 (0) [14C]O3-2 3.516e-19 2.463e-19 -18.454 -18.609 -0.155 (0) CaH[14C]O2[18O]+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0) - CaH[14C][18O]O2+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0) CaH[14C]O[18O]O+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0) + CaH[14C][18O]O2+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0) Ca[14C]O2[18O] 4.102e-21 4.109e-21 -20.387 -20.386 0.001 (0) - H[14C][18O]O[18O]- 2.357e-21 2.156e-21 -20.628 -20.666 -0.039 (0) H[14C]O[18O]2- 2.357e-21 2.156e-21 -20.628 -20.666 -0.039 (0) H[14C][18O]2O- 2.357e-21 2.156e-21 -20.628 -20.666 -0.039 (0) + H[14C][18O]O[18O]- 2.357e-21 2.156e-21 -20.628 -20.666 -0.039 (0) [14C]O2[18O]-2 2.104e-21 1.474e-21 -20.677 -20.831 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.976e-15 - O[18O] 1.972e-15 1.975e-15 -14.705 -14.704 0.001 (0) - [18O]2 1.967e-18 1.970e-18 -17.706 -17.705 0.001 (0) +[18O](0) 5.595e-16 + O[18O] 5.584e-16 5.593e-16 -15.253 -15.252 0.001 (0) + [18O]2 5.570e-19 5.579e-19 -18.254 -18.253 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) -125.26 -128.12 -2.86 [13C]H4 + [13C]H4(g) -124.16 -127.02 -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) -19.81 -21.31 -1.50 [14C][18O]2 - [14C]H4(g) -136.21 -139.07 -2.86 [14C]H4 + [14C]H4(g) -135.11 -137.97 -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) -15.42 -17.71 -2.29 [18O]2 + [18O]2(g) -15.96 -18.25 -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] @@ -43163,14 +43124,14 @@ O(0) 9.923e-13 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) -123.30 -126.16 -2.86 CH4 + CH4(g) -122.21 -125.07 -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) -36.89 -40.04 -3.15 H2 + H2(g) -36.61 -39.76 -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) -9.41 -12.31 -2.89 O2 - O[18O](g) -12.11 -15.01 -2.89 O[18O] + O2(g) -9.96 -12.85 -2.89 O2 + O[18O](g) -12.66 -15.55 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43260,12 +43221,12 @@ Calcite 2.71e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2264e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 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 -1.633e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6704e-09 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 @@ -43285,14 +43246,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.451 Adjusted to redox equilibrium + pe = 11.303 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43301,30 +43262,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.121 -126.121 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.937 -124.936 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -43332,50 +43293,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.029 -40.028 0.001 (0) -O(0) 9.463e-13 - O2 4.713e-13 4.720e-13 -12.327 -12.326 0.001 (0) - O[18O] 1.881e-15 1.884e-15 -14.726 -14.725 0.001 (0) +H(0) 3.703e-40 + H2 1.852e-40 1.855e-40 -39.732 -39.732 0.001 (0) +O(0) 2.419e-13 + O2 1.205e-13 1.207e-13 -12.919 -12.918 0.001 (0) + O[18O] 4.808e-16 4.816e-16 -15.318 -15.317 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.077 -128.077 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.893 -126.892 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.036 -139.035 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.851 -137.850 0.001 (0) [14C](4) 7.217e-16 H[14C]O3- 5.830e-16 5.334e-16 -15.234 -15.273 -0.039 (0) [14C]O2 1.213e-16 1.215e-16 -15.916 -15.915 0.001 (0) CaH[14C]O3+ 1.231e-17 1.129e-17 -16.910 -16.947 -0.037 (0) - H[14C][18O]O2- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0) - H[14C]O[18O]O- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0) H[14C]O2[18O]- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0) + H[14C]O[18O]O- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0) + H[14C][18O]O2- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0) Ca[14C]O3 6.749e-19 6.760e-19 -18.171 -18.170 0.001 (0) [14C]O[18O] 5.045e-19 5.053e-19 -18.297 -18.296 0.001 (0) [14C]O3-2 3.462e-19 2.425e-19 -18.461 -18.615 -0.155 (0) CaH[14C]O2[18O]+ 2.456e-20 2.253e-20 -19.610 -19.647 -0.037 (0) - CaH[14C][18O]O2+ 2.456e-20 2.253e-20 -19.610 -19.647 -0.037 (0) CaH[14C]O[18O]O+ 2.456e-20 2.253e-20 -19.610 -19.647 -0.037 (0) + CaH[14C][18O]O2+ 2.456e-20 2.253e-20 -19.610 -19.647 -0.037 (0) Ca[14C]O2[18O] 4.040e-21 4.046e-21 -20.394 -20.393 0.001 (0) H[14C]O[18O]2- 2.321e-21 2.123e-21 -20.634 -20.673 -0.039 (0) H[14C][18O]2O- 2.321e-21 2.123e-21 -20.634 -20.673 -0.039 (0) @@ -43384,29 +43345,29 @@ O(0) 9.463e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.884e-15 - O[18O] 1.881e-15 1.884e-15 -14.726 -14.725 0.001 (0) - [18O]2 1.876e-18 1.879e-18 -17.727 -17.726 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.817e-16 + O[18O] 4.808e-16 4.816e-16 -15.318 -15.317 0.001 (0) + [18O]2 4.796e-19 4.804e-19 -18.319 -18.318 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) -125.22 -128.08 -2.86 [13C]H4 + [13C]H4(g) -124.03 -126.89 -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) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -136.17 -139.03 -2.86 [14C]H4 + [14C]H4(g) -134.99 -137.85 -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) -15.44 -17.73 -2.29 [18O]2 + [18O]2(g) -16.03 -18.32 -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] @@ -43420,14 +43381,14 @@ O(0) 9.463e-13 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) -123.26 -126.12 -2.86 CH4 + CH4(g) -122.08 -124.94 -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) -36.88 -40.03 -3.15 H2 + 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) -9.43 -12.33 -2.89 O2 - O[18O](g) -12.13 -15.03 -2.89 O[18O] + O2(g) -10.03 -12.92 -2.89 O2 + O[18O](g) -12.73 -15.62 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43517,12 +43478,12 @@ Calcite 2.76e-02 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 -2.2523e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2375e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 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 -1.7946e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5581e-09 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 @@ -43542,14 +43503,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.448 Adjusted to redox equilibrium + pe = 11.297 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43558,19 +43519,19 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.095 -126.095 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.886 -124.886 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -43579,9 +43540,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -43589,23 +43550,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.022 -40.021 0.001 (0) -O(0) 9.185e-13 - O2 4.574e-13 4.582e-13 -12.340 -12.339 0.001 (0) - O[18O] 1.825e-15 1.828e-15 -14.739 -14.738 0.001 (0) +H(0) 3.812e-40 + H2 1.906e-40 1.909e-40 -39.720 -39.719 0.001 (0) +O(0) 2.283e-13 + O2 1.137e-13 1.139e-13 -12.944 -12.944 0.001 (0) + O[18O] 4.537e-16 4.545e-16 -15.343 -15.342 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.052 -128.051 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.842 -126.842 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.588e-08 -7.339 -7.338 0.001 (0) @@ -43614,56 +43575,56 @@ O(0) 9.185e-13 CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.016 -139.015 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.807 -137.806 0.001 (0) [14C](4) 7.109e-16 H[14C]O3- 5.743e-16 5.254e-16 -15.241 -15.280 -0.039 (0) [14C]O2 1.195e-16 1.197e-16 -15.923 -15.922 0.001 (0) CaH[14C]O3+ 1.213e-17 1.112e-17 -16.916 -16.954 -0.037 (0) - H[14C][18O]O2- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0) - H[14C]O[18O]O- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0) H[14C]O2[18O]- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0) + H[14C]O[18O]O- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0) + H[14C][18O]O2- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0) Ca[14C]O3 6.648e-19 6.659e-19 -18.177 -18.177 0.001 (0) [14C]O[18O] 4.969e-19 4.977e-19 -18.304 -18.303 0.001 (0) [14C]O3-2 3.410e-19 2.389e-19 -18.467 -18.622 -0.155 (0) CaH[14C]O2[18O]+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037 (0) - CaH[14C][18O]O2+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037 (0) CaH[14C]O[18O]O+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037 (0) + CaH[14C][18O]O2+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037 (0) Ca[14C]O2[18O] 3.979e-21 3.986e-21 -20.400 -20.399 0.001 (0) + H[14C]O[18O]2- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039 (0) H[14C][18O]2O- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039 (0) H[14C][18O]O[18O]- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039 (0) - H[14C]O[18O]2- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039 (0) [14C]O2[18O]-2 2.041e-21 1.430e-21 -20.690 -20.845 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.829e-15 - O[18O] 1.825e-15 1.828e-15 -14.739 -14.738 0.001 (0) - [18O]2 1.821e-18 1.824e-18 -17.740 -17.739 0.001 (0) +[18O](0) 4.546e-16 + O[18O] 4.537e-16 4.545e-16 -15.343 -15.342 0.001 (0) + [18O]2 4.526e-19 4.534e-19 -18.344 -18.344 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) -125.19 -128.05 -2.86 [13C]H4 + [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) -19.82 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -136.16 -139.02 -2.86 [14C]H4 + [14C]H4(g) -134.95 -137.81 -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) -15.45 -17.74 -2.29 [18O]2 + [18O]2(g) -16.05 -18.34 -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] @@ -43677,14 +43638,14 @@ O(0) 9.185e-13 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) -123.23 -126.09 -2.86 CH4 + CH4(g) -122.03 -124.89 -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) -36.87 -40.02 -3.15 H2 + 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) -9.45 -12.34 -2.89 O2 - O[18O](g) -12.15 -15.04 -2.89 O[18O] + O2(g) -10.05 -12.94 -2.89 O2 + O[18O](g) -12.75 -15.64 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43754,7 +43715,7 @@ Calcite 2.81e-02 R(18O) H3O+ 2.04133e-03 18.019 permil R(18O) O2(aq) 1.99520e-03 -4.9893 permil R(13C) CO2(aq) 1.10610e-02 -10.66 permil - R(14C) CO2(aq) 1.18232e-13 10.055 pmc + R(14C) CO2(aq) 1.18231e-13 10.055 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.9893 permil R(13C) HCO3- 1.11572e-02 -2.0531 permil @@ -43774,12 +43735,12 @@ Calcite 2.81e-02 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 -2.2495e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2675e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6709e-09 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 @@ -43799,14 +43760,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.449 Adjusted to redox equilibrium + pe = 11.306 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43815,30 +43776,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.102 -126.101 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.963 -124.962 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -43846,81 +43807,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.024 -40.023 0.001 (0) -O(0) 9.253e-13 - O2 4.608e-13 4.615e-13 -12.336 -12.336 0.001 (0) - O[18O] 1.839e-15 1.842e-15 -14.735 -14.735 0.001 (0) +H(0) 3.648e-40 + H2 1.824e-40 1.827e-40 -39.739 -39.738 0.001 (0) +O(0) 2.494e-13 + O2 1.242e-13 1.244e-13 -12.906 -12.905 0.001 (0) + O[18O] 4.956e-16 4.964e-16 -15.305 -15.304 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.058 -128.057 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.919 -126.918 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.588e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.029 -139.028 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.890 -137.890 0.001 (0) [14C](4) 7.005e-16 H[14C]O3- 5.658e-16 5.177e-16 -15.247 -15.286 -0.039 (0) [14C]O2 1.177e-16 1.179e-16 -15.929 -15.928 0.001 (0) CaH[14C]O3+ 1.195e-17 1.096e-17 -16.923 -16.960 -0.037 (0) - H[14C][18O]O2- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0) - H[14C]O[18O]O- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0) H[14C]O2[18O]- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0) + H[14C]O[18O]O- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0) + H[14C][18O]O2- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0) Ca[14C]O3 6.550e-19 6.561e-19 -18.184 -18.183 0.001 (0) [14C]O[18O] 4.896e-19 4.904e-19 -18.310 -18.309 0.001 (0) [14C]O3-2 3.360e-19 2.354e-19 -18.474 -18.628 -0.155 (0) CaH[14C]O2[18O]+ 2.384e-20 2.187e-20 -19.623 -19.660 -0.037 (0) - CaH[14C][18O]O2+ 2.384e-20 2.187e-20 -19.623 -19.660 -0.037 (0) CaH[14C]O[18O]O+ 2.384e-20 2.187e-20 -19.623 -19.660 -0.037 (0) + CaH[14C][18O]O2+ 2.384e-20 2.187e-20 -19.623 -19.660 -0.037 (0) Ca[14C]O2[18O] 3.921e-21 3.927e-21 -20.407 -20.406 0.001 (0) - H[14C][18O]O[18O]- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039 (0) H[14C]O[18O]2- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039 (0) H[14C][18O]2O- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039 (0) + H[14C][18O]O[18O]- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039 (0) [14C]O2[18O]-2 2.011e-21 1.409e-21 -20.697 -20.851 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.842e-15 - O[18O] 1.839e-15 1.842e-15 -14.735 -14.735 0.001 (0) - [18O]2 1.834e-18 1.837e-18 -17.737 -17.736 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.966e-16 + O[18O] 4.956e-16 4.964e-16 -15.305 -15.304 0.001 (0) + [18O]2 4.944e-19 4.952e-19 -18.306 -18.305 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) -125.20 -128.06 -2.86 [13C]H4 + [13C]H4(g) -124.06 -126.92 -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) -19.82 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -136.17 -139.03 -2.86 [14C]H4 + [14C]H4(g) -135.03 -137.89 -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) -15.45 -17.74 -2.29 [18O]2 + [18O]2(g) -16.01 -18.31 -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] @@ -43934,14 +43895,14 @@ O(0) 9.253e-13 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) -123.24 -126.10 -2.86 CH4 + CH4(g) -122.10 -124.96 -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) -36.87 -40.02 -3.15 H2 + H2(g) -36.59 -39.74 -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) -9.44 -12.34 -2.89 O2 - O[18O](g) -12.14 -15.04 -2.89 O[18O] + O2(g) -10.01 -12.91 -2.89 O2 + O[18O](g) -12.71 -15.61 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44031,12 +43992,12 @@ Calcite 2.86e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2525e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 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 -1.6654e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7006e-09 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 @@ -44056,14 +44017,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.443 Adjusted to redox equilibrium + pe = 11.290 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -44072,20 +44033,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.055 -126.054 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.835 -124.834 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -44093,9 +44054,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -44103,50 +44064,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.012 -40.011 0.001 (0) -O(0) 8.769e-13 - O2 4.367e-13 4.374e-13 -12.360 -12.359 0.001 (0) - O[18O] 1.743e-15 1.746e-15 -14.759 -14.758 0.001 (0) +H(0) 3.927e-40 + H2 1.963e-40 1.967e-40 -39.707 -39.706 0.001 (0) +O(0) 2.152e-13 + O2 1.072e-13 1.073e-13 -12.970 -12.969 0.001 (0) + O[18O] 4.276e-16 4.283e-16 -15.369 -15.368 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.011 -128.011 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.791 -126.790 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.588e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.989 -138.988 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.768 -137.768 0.001 (0) [14C](4) 6.903e-16 H[14C]O3- 5.576e-16 5.101e-16 -15.254 -15.292 -0.039 (0) [14C]O2 1.160e-16 1.162e-16 -15.935 -15.935 0.001 (0) CaH[14C]O3+ 1.177e-17 1.080e-17 -16.929 -16.967 -0.037 (0) - H[14C][18O]O2- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0) - H[14C]O[18O]O- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0) H[14C]O2[18O]- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0) + H[14C]O[18O]O- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0) + H[14C][18O]O2- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0) Ca[14C]O3 6.455e-19 6.466e-19 -18.190 -18.189 0.001 (0) [14C]O[18O] 4.825e-19 4.833e-19 -18.317 -18.316 0.001 (0) [14C]O3-2 3.311e-19 2.320e-19 -18.480 -18.635 -0.155 (0) CaH[14C]O2[18O]+ 2.349e-20 2.155e-20 -19.629 -19.667 -0.037 (0) - CaH[14C][18O]O2+ 2.349e-20 2.155e-20 -19.629 -19.667 -0.037 (0) CaH[14C]O[18O]O+ 2.349e-20 2.155e-20 -19.629 -19.667 -0.037 (0) + CaH[14C][18O]O2+ 2.349e-20 2.155e-20 -19.629 -19.667 -0.037 (0) Ca[14C]O2[18O] 3.864e-21 3.870e-21 -20.413 -20.412 0.001 (0) H[14C]O[18O]2- 2.220e-21 2.031e-21 -20.654 -20.692 -0.039 (0) H[14C][18O]2O- 2.220e-21 2.031e-21 -20.654 -20.692 -0.039 (0) @@ -44155,29 +44116,29 @@ O(0) 8.769e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.746e-15 - O[18O] 1.743e-15 1.746e-15 -14.759 -14.758 0.001 (0) - [18O]2 1.738e-18 1.741e-18 -17.760 -17.759 0.001 (0) +[18O](0) 4.285e-16 + O[18O] 4.276e-16 4.283e-16 -15.369 -15.368 0.001 (0) + [18O]2 4.266e-19 4.273e-19 -18.370 -18.369 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) -125.15 -128.01 -2.86 [13C]H4 + [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) -19.83 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -136.13 -138.99 -2.86 [14C]H4 + [14C]H4(g) -134.91 -137.77 -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) -15.47 -17.76 -2.29 [18O]2 + [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] @@ -44191,14 +44152,14 @@ O(0) 8.769e-13 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) -123.19 -126.05 -2.86 CH4 + 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) -36.86 -40.01 -3.15 H2 + 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) -9.47 -12.36 -2.89 O2 - O[18O](g) -12.17 -15.06 -2.89 O[18O] + O2(g) -10.08 -12.97 -2.89 O2 + O[18O](g) -12.78 -15.67 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44288,12 +44249,12 @@ Calcite 2.91e-02 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 -2.2734e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.26e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 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 -1.6459e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6845e-09 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 @@ -44313,14 +44274,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.440 Adjusted to redox equilibrium + pe = 11.278 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -44329,30 +44290,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.032 -126.032 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.738 -124.738 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -44360,23 +44321,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.006 -40.006 0.001 (0) -O(0) 8.541e-13 - O2 4.254e-13 4.261e-13 -12.371 -12.371 0.001 (0) - O[18O] 1.697e-15 1.700e-15 -14.770 -14.770 0.001 (0) +H(0) 4.151e-40 + H2 2.076e-40 2.079e-40 -39.683 -39.682 0.001 (0) +O(0) 1.925e-13 + O2 9.589e-14 9.604e-14 -13.018 -13.018 0.001 (0) + O[18O] 3.826e-16 3.833e-16 -15.417 -15.417 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.988 -127.988 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.694 -126.694 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) @@ -44385,56 +44346,56 @@ O(0) 8.541e-13 CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.972 -138.971 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.678 -137.677 0.001 (0) [14C](4) 6.804e-16 H[14C]O3- 5.496e-16 5.028e-16 -15.260 -15.299 -0.039 (0) [14C]O2 1.144e-16 1.146e-16 -15.942 -15.941 0.001 (0) CaH[14C]O3+ 1.161e-17 1.065e-17 -16.935 -16.973 -0.037 (0) - H[14C][18O]O2- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) - H[14C]O[18O]O- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) H[14C]O2[18O]- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) + H[14C]O[18O]O- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) + H[14C][18O]O2- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) Ca[14C]O3 6.362e-19 6.373e-19 -18.196 -18.196 0.001 (0) [14C]O[18O] 4.756e-19 4.763e-19 -18.323 -18.322 0.001 (0) [14C]O3-2 3.264e-19 2.286e-19 -18.486 -18.641 -0.155 (0) CaH[14C]O2[18O]+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0) - CaH[14C][18O]O2+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0) CaH[14C]O[18O]O+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0) + CaH[14C][18O]O2+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0) Ca[14C]O2[18O] 3.808e-21 3.815e-21 -20.419 -20.419 0.001 (0) + H[14C]O[18O]2- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039 (0) H[14C][18O]2O- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039 (0) H[14C][18O]O[18O]- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039 (0) - H[14C]O[18O]2- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039 (0) [14C]O2[18O]-2 1.954e-21 1.369e-21 -20.709 -20.864 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.701e-15 - O[18O] 1.697e-15 1.700e-15 -14.770 -14.770 0.001 (0) - [18O]2 1.693e-18 1.696e-18 -17.771 -17.771 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.834e-16 + O[18O] 3.826e-16 3.833e-16 -15.417 -15.417 0.001 (0) + [18O]2 3.817e-19 3.823e-19 -18.418 -18.418 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) -125.13 -127.99 -2.86 [13C]H4 + [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) -19.84 -21.34 -1.50 [14C][18O]2 - [14C]H4(g) -136.11 -138.97 -2.86 [14C]H4 + [14C]H4(g) -134.82 -137.68 -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) -15.48 -17.77 -2.29 [18O]2 + [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] @@ -44448,14 +44409,14 @@ O(0) 8.541e-13 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) -123.17 -126.03 -2.86 CH4 + CH4(g) -121.88 -124.74 -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) -36.86 -40.01 -3.15 H2 + 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) -9.48 -12.37 -2.89 O2 - O[18O](g) -12.18 -15.07 -2.89 O[18O] + O2(g) -10.13 -13.02 -2.89 O2 + O[18O](g) -12.83 -15.72 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44545,12 +44506,12 @@ Calcite 2.96e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2553e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 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 -1.5472e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7905e-09 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 @@ -44570,14 +44531,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.439 Adjusted to redox equilibrium + pe = 11.274 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -44586,20 +44547,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.024 -126.023 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.701 -124.700 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -44607,9 +44568,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -44617,81 +44578,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.004 -40.004 0.001 (0) -O(0) 8.460e-13 - O2 4.213e-13 4.220e-13 -12.375 -12.375 0.001 (0) - O[18O] 1.681e-15 1.684e-15 -14.774 -14.774 0.001 (0) +H(0) 4.241e-40 + H2 2.121e-40 2.124e-40 -39.674 -39.673 0.001 (0) +O(0) 1.845e-13 + O2 9.188e-14 9.203e-14 -13.037 -13.036 0.001 (0) + O[18O] 3.666e-16 3.672e-16 -15.436 -15.435 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.980 -127.979 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.657 -126.657 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.970 -138.969 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.647 -137.646 0.001 (0) [14C](4) 6.708e-16 H[14C]O3- 5.418e-16 4.957e-16 -15.266 -15.305 -0.039 (0) [14C]O2 1.127e-16 1.129e-16 -15.948 -15.947 0.001 (0) CaH[14C]O3+ 1.144e-17 1.050e-17 -16.941 -16.979 -0.037 (0) - H[14C][18O]O2- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0) - H[14C]O[18O]O- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0) H[14C]O2[18O]- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0) + H[14C]O[18O]O- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0) + H[14C][18O]O2- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0) Ca[14C]O3 6.273e-19 6.283e-19 -18.203 -18.202 0.001 (0) [14C]O[18O] 4.688e-19 4.696e-19 -18.329 -18.328 0.001 (0) [14C]O3-2 3.218e-19 2.254e-19 -18.492 -18.647 -0.155 (0) CaH[14C]O2[18O]+ 2.283e-20 2.094e-20 -19.642 -19.679 -0.037 (0) - CaH[14C][18O]O2+ 2.283e-20 2.094e-20 -19.642 -19.679 -0.037 (0) CaH[14C]O[18O]O+ 2.283e-20 2.094e-20 -19.642 -19.679 -0.037 (0) + CaH[14C][18O]O2+ 2.283e-20 2.094e-20 -19.642 -19.679 -0.037 (0) Ca[14C]O2[18O] 3.755e-21 3.761e-21 -20.425 -20.425 0.001 (0) - H[14C][18O]O[18O]- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039 (0) H[14C]O[18O]2- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039 (0) H[14C][18O]2O- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039 (0) + H[14C][18O]O[18O]- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039 (0) [14C]O2[18O]-2 1.926e-21 1.349e-21 -20.715 -20.870 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.685e-15 - O[18O] 1.681e-15 1.684e-15 -14.774 -14.774 0.001 (0) - [18O]2 1.677e-18 1.680e-18 -17.775 -17.775 0.001 (0) +[18O](0) 3.674e-16 + O[18O] 3.666e-16 3.672e-16 -15.436 -15.435 0.001 (0) + [18O]2 3.657e-19 3.663e-19 -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) -125.12 -127.98 -2.86 [13C]H4 + [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) -19.84 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -136.11 -138.97 -2.86 [14C]H4 + [14C]H4(g) -134.79 -137.65 -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) -15.48 -17.77 -2.29 [18O]2 + [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] @@ -44705,14 +44666,14 @@ O(0) 8.460e-13 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) -123.16 -126.02 -2.86 CH4 + 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) -36.85 -40.00 -3.15 H2 + 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) -9.48 -12.37 -2.89 O2 - O[18O](g) -12.18 -15.07 -2.89 O[18O] + O2(g) -10.14 -13.04 -2.89 O2 + O[18O](g) -12.84 -15.74 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44802,12 +44763,12 @@ Calcite 3.01e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2732e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 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 -1.611e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6476e-09 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 @@ -44827,14 +44788,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.438 Adjusted to redox equilibrium + pe = 11.267 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -44843,30 +44804,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.020 -126.019 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.646 -124.645 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -44874,50 +44835,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.003 -40.002 0.001 (0) -O(0) 8.418e-13 - O2 4.192e-13 4.199e-13 -12.378 -12.377 0.001 (0) - O[18O] 1.673e-15 1.676e-15 -14.777 -14.776 0.001 (0) +H(0) 4.378e-40 + H2 2.189e-40 2.192e-40 -39.660 -39.659 0.001 (0) +O(0) 1.731e-13 + O2 8.623e-14 8.637e-14 -13.064 -13.064 0.001 (0) + O[18O] 3.441e-16 3.447e-16 -15.463 -15.463 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.976 -127.975 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.602 -126.601 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.972 -138.971 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.598 -137.597 0.001 (0) [14C](4) 6.614e-16 H[14C]O3- 5.343e-16 4.888e-16 -15.272 -15.311 -0.039 (0) [14C]O2 1.112e-16 1.114e-16 -15.954 -15.953 0.001 (0) CaH[14C]O3+ 1.128e-17 1.035e-17 -16.948 -16.985 -0.037 (0) - H[14C][18O]O2- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0) - H[14C]O[18O]O- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0) H[14C]O2[18O]- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0) + H[14C]O[18O]O- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0) + H[14C][18O]O2- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0) Ca[14C]O3 6.185e-19 6.195e-19 -18.209 -18.208 0.001 (0) [14C]O[18O] 4.623e-19 4.631e-19 -18.335 -18.334 0.001 (0) [14C]O3-2 3.173e-19 2.223e-19 -18.499 -18.653 -0.155 (0) CaH[14C]O2[18O]+ 2.251e-20 2.065e-20 -19.648 -19.685 -0.037 (0) - CaH[14C][18O]O2+ 2.251e-20 2.065e-20 -19.648 -19.685 -0.037 (0) CaH[14C]O[18O]O+ 2.251e-20 2.065e-20 -19.648 -19.685 -0.037 (0) + CaH[14C][18O]O2+ 2.251e-20 2.065e-20 -19.648 -19.685 -0.037 (0) Ca[14C]O2[18O] 3.702e-21 3.708e-21 -20.432 -20.431 0.001 (0) H[14C]O[18O]2- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) H[14C][18O]2O- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) @@ -44926,29 +44887,29 @@ O(0) 8.418e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.676e-15 - O[18O] 1.673e-15 1.676e-15 -14.777 -14.776 0.001 (0) - [18O]2 1.669e-18 1.672e-18 -17.778 -17.777 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.448e-16 + O[18O] 3.441e-16 3.447e-16 -15.463 -15.463 0.001 (0) + [18O]2 3.433e-19 3.438e-19 -18.464 -18.464 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) -125.12 -127.98 -2.86 [13C]H4 + [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) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -136.11 -138.97 -2.86 [14C]H4 + [14C]H4(g) -134.74 -137.60 -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) -15.49 -17.78 -2.29 [18O]2 + [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] @@ -44962,14 +44923,14 @@ O(0) 8.418e-13 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) -123.16 -126.02 -2.86 CH4 + 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) -36.85 -40.00 -3.15 H2 + 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) -9.48 -12.38 -2.89 O2 - O[18O](g) -12.18 -15.08 -2.89 O[18O] + O2(g) -10.17 -13.06 -2.89 O2 + O[18O](g) -12.87 -15.76 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -45059,12 +45020,12 @@ Calcite 3.06e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2807e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 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 -1.5368e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7109e-09 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 @@ -45084,14 +45045,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.441 Adjusted to redox equilibrium + pe = 11.277 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45100,19 +45061,19 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.037 -126.037 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.728 -124.728 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -45121,9 +45082,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -45131,23 +45092,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.008 -40.007 0.001 (0) -O(0) 8.591e-13 - O2 4.278e-13 4.286e-13 -12.369 -12.368 0.001 (0) - O[18O] 1.707e-15 1.710e-15 -14.768 -14.767 0.001 (0) +H(0) 4.175e-40 + H2 2.087e-40 2.091e-40 -39.680 -39.680 0.001 (0) +O(0) 1.904e-13 + O2 9.481e-14 9.497e-14 -13.023 -13.022 0.001 (0) + O[18O] 3.783e-16 3.790e-16 -15.422 -15.421 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.993 -127.993 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.685 -126.684 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) @@ -45156,56 +45117,56 @@ O(0) 8.591e-13 CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.995 -138.995 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.687 -137.686 0.001 (0) [14C](4) 6.524e-16 H[14C]O3- 5.270e-16 4.821e-16 -15.278 -15.317 -0.039 (0) [14C]O2 1.097e-16 1.098e-16 -15.960 -15.959 0.001 (0) CaH[14C]O3+ 1.113e-17 1.021e-17 -16.954 -16.991 -0.037 (0) - H[14C][18O]O2- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0) - H[14C]O[18O]O- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0) H[14C]O2[18O]- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0) + H[14C]O[18O]O- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0) + H[14C][18O]O2- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0) Ca[14C]O3 6.100e-19 6.110e-19 -18.215 -18.214 0.001 (0) [14C]O[18O] 4.560e-19 4.567e-19 -18.341 -18.340 0.001 (0) [14C]O3-2 3.129e-19 2.192e-19 -18.505 -18.659 -0.155 (0) CaH[14C]O2[18O]+ 2.220e-20 2.037e-20 -19.654 -19.691 -0.037 (0) - CaH[14C][18O]O2+ 2.220e-20 2.037e-20 -19.654 -19.691 -0.037 (0) CaH[14C]O[18O]O+ 2.220e-20 2.037e-20 -19.654 -19.691 -0.037 (0) + CaH[14C][18O]O2+ 2.220e-20 2.037e-20 -19.654 -19.691 -0.037 (0) Ca[14C]O2[18O] 3.651e-21 3.657e-21 -20.438 -20.437 0.001 (0) + H[14C]O[18O]2- 2.098e-21 1.919e-21 -20.678 -20.717 -0.039 (0) H[14C][18O]2O- 2.098e-21 1.919e-21 -20.678 -20.717 -0.039 (0) H[14C][18O]O[18O]- 2.098e-21 1.919e-21 -20.678 -20.717 -0.039 (0) - H[14C]O[18O]2- 2.098e-21 1.919e-21 -20.678 -20.717 -0.039 (0) [14C]O2[18O]-2 1.873e-21 1.312e-21 -20.727 -20.882 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.711e-15 - O[18O] 1.707e-15 1.710e-15 -14.768 -14.767 0.001 (0) - [18O]2 1.703e-18 1.706e-18 -17.769 -17.768 0.001 (0) +[18O](0) 3.791e-16 + O[18O] 3.783e-16 3.790e-16 -15.422 -15.421 0.001 (0) + [18O]2 3.774e-19 3.780e-19 -18.423 -18.422 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) -125.13 -127.99 -2.86 [13C]H4 + [13C]H4(g) -123.82 -126.68 -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) -19.86 -21.36 -1.50 [14C][18O]2 - [14C]H4(g) -136.13 -138.99 -2.86 [14C]H4 + [14C]H4(g) -134.83 -137.69 -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) -15.48 -17.77 -2.29 [18O]2 + [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] @@ -45219,14 +45180,14 @@ O(0) 8.591e-13 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) -123.18 -126.04 -2.86 CH4 + 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) -36.86 -40.01 -3.15 H2 + 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) -9.48 -12.37 -2.89 O2 - O[18O](g) -12.18 -15.07 -2.89 O[18O] + O2(g) -10.13 -13.02 -2.89 O2 + O[18O](g) -12.83 -15.72 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -45316,12 +45277,12 @@ Calcite 3.11e-02 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 -2.2603e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2471e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 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 -1.6364e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.675e-09 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 @@ -45341,14 +45302,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.437 Adjusted to redox equilibrium + pe = 11.264 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45357,30 +45318,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.008 -126.007 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.625 -124.624 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -45388,81 +45349,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 1.001e-40 -40.000 -39.999 0.001 (0) -O(0) 8.304e-13 - O2 4.135e-13 4.142e-13 -12.383 -12.383 0.001 (0) - O[18O] 1.650e-15 1.653e-15 -14.782 -14.782 0.001 (0) +H(0) 4.432e-40 + H2 2.216e-40 2.220e-40 -39.654 -39.654 0.001 (0) +O(0) 1.689e-13 + O2 8.412e-14 8.426e-14 -13.075 -13.074 0.001 (0) + O[18O] 3.357e-16 3.362e-16 -15.474 -15.473 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.964 -127.963 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.581 -126.580 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.972 -138.971 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.589 -137.588 0.001 (0) [14C](4) 6.435e-16 H[14C]O3- 5.198e-16 4.756e-16 -15.284 -15.323 -0.039 (0) [14C]O2 1.082e-16 1.083e-16 -15.966 -15.965 0.001 (0) CaH[14C]O3+ 1.098e-17 1.007e-17 -16.960 -16.997 -0.037 (0) - H[14C][18O]O2- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0) - H[14C]O[18O]O- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0) H[14C]O2[18O]- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0) + H[14C]O[18O]O- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0) + H[14C][18O]O2- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0) Ca[14C]O3 6.018e-19 6.028e-19 -18.221 -18.220 0.001 (0) [14C]O[18O] 4.498e-19 4.505e-19 -18.347 -18.346 0.001 (0) [14C]O3-2 3.087e-19 2.163e-19 -18.510 -18.665 -0.155 (0) CaH[14C]O2[18O]+ 2.190e-20 2.009e-20 -19.660 -19.697 -0.037 (0) - CaH[14C][18O]O2+ 2.190e-20 2.009e-20 -19.660 -19.697 -0.037 (0) CaH[14C]O[18O]O+ 2.190e-20 2.009e-20 -19.660 -19.697 -0.037 (0) + CaH[14C][18O]O2+ 2.190e-20 2.009e-20 -19.660 -19.697 -0.037 (0) Ca[14C]O2[18O] 3.602e-21 3.608e-21 -20.443 -20.443 0.001 (0) - H[14C][18O]O[18O]- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039 (0) H[14C]O[18O]2- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039 (0) H[14C][18O]2O- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039 (0) + H[14C][18O]O[18O]- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039 (0) [14C]O2[18O]-2 1.848e-21 1.294e-21 -20.733 -20.888 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.653e-15 - O[18O] 1.650e-15 1.653e-15 -14.782 -14.782 0.001 (0) - [18O]2 1.646e-18 1.649e-18 -17.784 -17.783 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.363e-16 + O[18O] 3.357e-16 3.362e-16 -15.474 -15.473 0.001 (0) + [18O]2 3.349e-19 3.354e-19 -18.475 -18.474 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) -125.10 -127.96 -2.86 [13C]H4 + [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) -19.86 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -136.11 -138.97 -2.86 [14C]H4 + [14C]H4(g) -134.73 -137.59 -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) -15.49 -17.78 -2.29 [18O]2 + [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] @@ -45476,14 +45437,14 @@ O(0) 8.304e-13 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) -123.15 -126.01 -2.86 CH4 + 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) -36.85 -40.00 -3.15 H2 + 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) -9.49 -12.38 -2.89 O2 - O[18O](g) -12.19 -15.08 -2.89 O[18O] + O2(g) -10.18 -13.07 -2.89 O2 + O[18O](g) -12.88 -15.77 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -45573,12 +45534,12 @@ Calcite 3.16e-02 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 -2.2499e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2705e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 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 -1.6837e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5177e-09 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 @@ -45598,14 +45559,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.439 Adjusted to redox equilibrium + pe = 11.273 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45614,20 +45575,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.023 -126.022 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.697 -124.696 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -45635,9 +45596,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -45645,50 +45606,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.004 -40.003 0.001 (0) -O(0) 8.451e-13 - O2 4.208e-13 4.215e-13 -12.376 -12.375 0.001 (0) - O[18O] 1.679e-15 1.682e-15 -14.775 -14.774 0.001 (0) +H(0) 4.251e-40 + H2 2.125e-40 2.129e-40 -39.673 -39.672 0.001 (0) +O(0) 1.836e-13 + O2 9.145e-14 9.160e-14 -13.039 -13.038 0.001 (0) + O[18O] 3.649e-16 3.655e-16 -15.438 -15.437 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.979 -127.978 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.653 -126.653 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.993 -138.992 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.667 -137.666 0.001 (0) [14C](4) 6.349e-16 H[14C]O3- 5.129e-16 4.692e-16 -15.290 -15.329 -0.039 (0) [14C]O2 1.067e-16 1.069e-16 -15.972 -15.971 0.001 (0) CaH[14C]O3+ 1.083e-17 9.935e-18 -16.965 -17.003 -0.037 (0) - H[14C][18O]O2- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0) - H[14C]O[18O]O- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0) H[14C]O2[18O]- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0) + H[14C]O[18O]O- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0) + H[14C][18O]O2- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0) Ca[14C]O3 5.937e-19 5.947e-19 -18.226 -18.226 0.001 (0) [14C]O[18O] 4.438e-19 4.445e-19 -18.353 -18.352 0.001 (0) [14C]O3-2 3.046e-19 2.134e-19 -18.516 -18.671 -0.155 (0) CaH[14C]O2[18O]+ 2.161e-20 1.982e-20 -19.665 -19.703 -0.037 (0) - CaH[14C][18O]O2+ 2.161e-20 1.982e-20 -19.665 -19.703 -0.037 (0) CaH[14C]O[18O]O+ 2.161e-20 1.982e-20 -19.665 -19.703 -0.037 (0) + CaH[14C][18O]O2+ 2.161e-20 1.982e-20 -19.665 -19.703 -0.037 (0) Ca[14C]O2[18O] 3.554e-21 3.560e-21 -20.449 -20.449 0.001 (0) H[14C]O[18O]2- 2.042e-21 1.868e-21 -20.690 -20.729 -0.039 (0) H[14C][18O]2O- 2.042e-21 1.868e-21 -20.690 -20.729 -0.039 (0) @@ -45697,29 +45658,29 @@ O(0) 8.451e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.683e-15 - O[18O] 1.679e-15 1.682e-15 -14.775 -14.774 0.001 (0) - [18O]2 1.675e-18 1.678e-18 -17.776 -17.775 0.001 (0) +[18O](0) 3.657e-16 + O[18O] 3.649e-16 3.655e-16 -15.438 -15.437 0.001 (0) + [18O]2 3.640e-19 3.646e-19 -18.439 -18.438 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) -125.12 -127.98 -2.86 [13C]H4 + [13C]H4(g) -123.79 -126.65 -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) -19.87 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -136.13 -138.99 -2.86 [14C]H4 + [14C]H4(g) -134.81 -137.67 -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) -15.48 -17.78 -2.29 [18O]2 + [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] @@ -45733,14 +45694,14 @@ O(0) 8.451e-13 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) -123.16 -126.02 -2.86 CH4 + 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) -36.85 -40.00 -3.15 H2 + 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) -9.48 -12.38 -2.89 O2 - O[18O](g) -12.18 -15.08 -2.89 O[18O] + O2(g) -10.15 -13.04 -2.89 O2 + O[18O](g) -12.85 -15.74 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -45830,12 +45791,12 @@ Calcite 3.21e-02 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 -2.265e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2532e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 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 -1.65e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6904e-09 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 @@ -45855,14 +45816,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.440 Adjusted to redox equilibrium + pe = 11.280 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45871,30 +45832,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.035 -126.035 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.754 -124.753 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -45902,23 +45863,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.007 -40.006 0.001 (0) -O(0) 8.573e-13 - O2 4.270e-13 4.277e-13 -12.370 -12.369 0.001 (0) - O[18O] 1.704e-15 1.707e-15 -14.769 -14.768 0.001 (0) +H(0) 4.115e-40 + H2 2.057e-40 2.061e-40 -39.687 -39.686 0.001 (0) +O(0) 1.960e-13 + O2 9.761e-14 9.777e-14 -13.010 -13.010 0.001 (0) + O[18O] 3.895e-16 3.902e-16 -15.409 -15.409 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.992 -127.991 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.710 -126.709 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) @@ -45927,56 +45888,56 @@ O(0) 8.573e-13 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.011 -139.010 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.729 -137.729 0.001 (0) [14C](4) 6.265e-16 H[14C]O3- 5.061e-16 4.630e-16 -15.296 -15.334 -0.039 (0) [14C]O2 1.053e-16 1.055e-16 -15.978 -15.977 0.001 (0) CaH[14C]O3+ 1.069e-17 9.804e-18 -16.971 -17.009 -0.037 (0) - H[14C][18O]O2- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0) - H[14C]O[18O]O- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0) H[14C]O2[18O]- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0) + H[14C]O[18O]O- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0) + H[14C][18O]O2- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0) Ca[14C]O3 5.859e-19 5.869e-19 -18.232 -18.231 0.001 (0) [14C]O[18O] 4.379e-19 4.386e-19 -18.359 -18.358 0.001 (0) [14C]O3-2 3.006e-19 2.106e-19 -18.522 -18.677 -0.155 (0) CaH[14C]O2[18O]+ 2.132e-20 1.956e-20 -19.671 -19.709 -0.037 (0) - CaH[14C][18O]O2+ 2.132e-20 1.956e-20 -19.671 -19.709 -0.037 (0) CaH[14C]O[18O]O+ 2.132e-20 1.956e-20 -19.671 -19.709 -0.037 (0) + CaH[14C][18O]O2+ 2.132e-20 1.956e-20 -19.671 -19.709 -0.037 (0) Ca[14C]O2[18O] 3.507e-21 3.513e-21 -20.455 -20.454 0.001 (0) + H[14C]O[18O]2- 2.015e-21 1.843e-21 -20.696 -20.734 -0.039 (0) H[14C][18O]2O- 2.015e-21 1.843e-21 -20.696 -20.734 -0.039 (0) H[14C][18O]O[18O]- 2.015e-21 1.843e-21 -20.696 -20.734 -0.039 (0) - H[14C]O[18O]2- 2.015e-21 1.843e-21 -20.696 -20.734 -0.039 (0) [14C]O2[18O]-2 1.799e-21 1.260e-21 -20.745 -20.900 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.707e-15 - O[18O] 1.704e-15 1.707e-15 -14.769 -14.768 0.001 (0) - [18O]2 1.700e-18 1.702e-18 -17.770 -17.769 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.903e-16 + O[18O] 3.895e-16 3.902e-16 -15.409 -15.409 0.001 (0) + [18O]2 3.886e-19 3.892e-19 -18.411 -18.410 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) -125.13 -127.99 -2.86 [13C]H4 + [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) -19.87 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -136.15 -139.01 -2.86 [14C]H4 + [14C]H4(g) -134.87 -137.73 -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) -15.48 -17.77 -2.29 [18O]2 + [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] @@ -45990,14 +45951,14 @@ O(0) 8.573e-13 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) -123.17 -126.03 -2.86 CH4 + 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) -36.86 -40.01 -3.15 H2 + 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) -9.48 -12.37 -2.89 O2 - O[18O](g) -12.18 -15.07 -2.89 O[18O] + O2(g) -10.12 -13.01 -2.89 O2 + O[18O](g) -12.82 -15.71 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46087,12 +46048,12 @@ Calcite 3.26e-02 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 -2.273e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.261e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 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 -1.585e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5572e-09 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 @@ -46112,14 +46073,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.441 Adjusted to redox equilibrium + pe = 11.288 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.531e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46128,20 +46089,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.043 -126.042 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.815 -124.814 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -46149,9 +46110,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -46159,81 +46120,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.009 -40.008 0.001 (0) -O(0) 8.645e-13 - O2 4.305e-13 4.312e-13 -12.366 -12.365 0.001 (0) - O[18O] 1.718e-15 1.721e-15 -14.765 -14.764 0.001 (0) +H(0) 3.972e-40 + H2 1.986e-40 1.989e-40 -39.702 -39.701 0.001 (0) +O(0) 2.103e-13 + O2 1.048e-13 1.049e-13 -12.980 -12.979 0.001 (0) + O[18O] 4.180e-16 4.187e-16 -15.379 -15.378 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.999 -127.998 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.771 -126.770 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.024 -139.023 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.796 -137.796 0.001 (0) [14C](4) 6.184e-16 H[14C]O3- 4.995e-16 4.570e-16 -15.301 -15.340 -0.039 (0) [14C]O2 1.039e-16 1.041e-16 -15.983 -15.983 0.001 (0) CaH[14C]O3+ 1.055e-17 9.676e-18 -16.977 -17.014 -0.037 (0) - H[14C][18O]O2- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0) - H[14C]O[18O]O- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0) H[14C]O2[18O]- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0) + H[14C]O[18O]O- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0) + H[14C][18O]O2- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0) Ca[14C]O3 5.783e-19 5.792e-19 -18.238 -18.237 0.001 (0) [14C]O[18O] 4.322e-19 4.329e-19 -18.364 -18.364 0.001 (0) [14C]O3-2 2.966e-19 2.078e-19 -18.528 -18.682 -0.155 (0) CaH[14C]O2[18O]+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037 (0) - CaH[14C][18O]O2+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037 (0) CaH[14C]O[18O]O+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037 (0) + CaH[14C][18O]O2+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037 (0) Ca[14C]O2[18O] 3.461e-21 3.467e-21 -20.461 -20.460 0.001 (0) - H[14C][18O]O[18O]- 1.989e-21 1.819e-21 -20.701 -20.740 -0.039 (0) H[14C]O[18O]2- 1.989e-21 1.819e-21 -20.701 -20.740 -0.039 (0) H[14C][18O]2O- 1.989e-21 1.819e-21 -20.701 -20.740 -0.039 (0) + H[14C][18O]O[18O]- 1.989e-21 1.819e-21 -20.701 -20.740 -0.039 (0) [14C]O2[18O]-2 1.776e-21 1.244e-21 -20.751 -20.905 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.721e-15 - O[18O] 1.718e-15 1.721e-15 -14.765 -14.764 0.001 (0) - [18O]2 1.714e-18 1.717e-18 -17.766 -17.765 0.001 (0) +[18O](0) 4.188e-16 + O[18O] 4.180e-16 4.187e-16 -15.379 -15.378 0.001 (0) + [18O]2 4.170e-19 4.177e-19 -18.380 -18.379 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) -125.14 -128.00 -2.86 [13C]H4 + [13C]H4(g) -123.91 -126.77 -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) -19.88 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -136.16 -139.02 -2.86 [14C]H4 + [14C]H4(g) -134.94 -137.80 -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) -15.48 -17.77 -2.29 [18O]2 + [18O]2(g) -16.09 -18.38 -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] @@ -46247,14 +46208,14 @@ O(0) 8.645e-13 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) -123.18 -126.04 -2.86 CH4 + CH4(g) -121.95 -124.81 -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) -36.86 -40.01 -3.15 H2 + H2(g) -36.55 -39.70 -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) -9.47 -12.37 -2.89 O2 - O[18O](g) -12.17 -15.07 -2.89 O[18O] + O2(g) -10.09 -12.98 -2.89 O2 + O[18O](g) -12.79 -15.68 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46344,12 +46305,12 @@ Calcite 3.31e-02 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 -2.2432e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.263e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 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 -1.7399e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7794e-09 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 @@ -46369,14 +46330,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.441 Adjusted to redox equilibrium + pe = 11.288 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46385,30 +46346,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.042 -126.041 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.812 -124.811 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -46416,50 +46377,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.009 -40.008 0.001 (0) -O(0) 8.638e-13 - O2 4.302e-13 4.309e-13 -12.366 -12.366 0.001 (0) - O[18O] 1.717e-15 1.719e-15 -14.765 -14.765 0.001 (0) +H(0) 3.979e-40 + H2 1.989e-40 1.993e-40 -39.701 -39.701 0.001 (0) +O(0) 2.096e-13 + O2 1.044e-13 1.046e-13 -12.981 -12.981 0.001 (0) + O[18O] 4.166e-16 4.173e-16 -15.380 -15.380 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.998 -127.997 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.768 -126.768 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.029 -139.028 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.799 -137.798 0.001 (0) [14C](4) 6.104e-16 H[14C]O3- 4.931e-16 4.511e-16 -15.307 -15.346 -0.039 (0) [14C]O2 1.026e-16 1.028e-16 -15.989 -15.988 0.001 (0) CaH[14C]O3+ 1.041e-17 9.552e-18 -16.982 -17.020 -0.037 (0) - H[14C][18O]O2- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0) - H[14C]O[18O]O- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0) H[14C]O2[18O]- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0) + H[14C]O[18O]O- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0) + H[14C][18O]O2- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0) Ca[14C]O3 5.708e-19 5.718e-19 -18.243 -18.243 0.001 (0) [14C]O[18O] 4.267e-19 4.274e-19 -18.370 -18.369 0.001 (0) [14C]O3-2 2.928e-19 2.051e-19 -18.533 -18.688 -0.155 (0) CaH[14C]O2[18O]+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037 (0) - CaH[14C][18O]O2+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037 (0) CaH[14C]O[18O]O+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037 (0) + CaH[14C][18O]O2+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037 (0) Ca[14C]O2[18O] 3.417e-21 3.422e-21 -20.466 -20.466 0.001 (0) H[14C]O[18O]2- 1.963e-21 1.796e-21 -20.707 -20.746 -0.039 (0) H[14C][18O]2O- 1.963e-21 1.796e-21 -20.707 -20.746 -0.039 (0) @@ -46468,29 +46429,29 @@ O(0) 8.638e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.720e-15 - O[18O] 1.717e-15 1.719e-15 -14.765 -14.765 0.001 (0) - [18O]2 1.713e-18 1.715e-18 -17.766 -17.766 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.174e-16 + O[18O] 4.166e-16 4.173e-16 -15.380 -15.380 0.001 (0) + [18O]2 4.156e-19 4.163e-19 -18.381 -18.381 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) -125.14 -128.00 -2.86 [13C]H4 + [13C]H4(g) -123.91 -126.77 -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) -19.88 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -136.17 -139.03 -2.86 [14C]H4 + [14C]H4(g) -134.94 -137.80 -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) -15.48 -17.77 -2.29 [18O]2 + [18O]2(g) -16.09 -18.38 -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] @@ -46504,14 +46465,14 @@ O(0) 8.638e-13 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) -123.18 -126.04 -2.86 CH4 + CH4(g) -121.95 -124.81 -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) -36.86 -40.01 -3.15 H2 + H2(g) -36.55 -39.70 -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) -9.47 -12.37 -2.89 O2 - O[18O](g) -12.17 -15.07 -2.89 O[18O] + O2(g) -10.09 -12.98 -2.89 O2 + O[18O](g) -12.79 -15.68 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46601,12 +46562,12 @@ Calcite 3.36e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.226e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 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 -1.3414e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5852e-09 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 @@ -46626,14 +46587,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.439 Adjusted to redox equilibrium + pe = 11.278 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46642,19 +46603,19 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.023 -126.023 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.733 -124.732 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -46663,9 +46624,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -46673,23 +46634,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.004 -40.003 0.001 (0) -O(0) 8.455e-13 - O2 4.210e-13 4.217e-13 -12.376 -12.375 0.001 (0) - O[18O] 1.680e-15 1.683e-15 -14.775 -14.774 0.001 (0) +H(0) 4.165e-40 + H2 2.082e-40 2.086e-40 -39.681 -39.681 0.001 (0) +O(0) 1.913e-13 + O2 9.527e-14 9.543e-14 -13.021 -13.020 0.001 (0) + O[18O] 3.802e-16 3.808e-16 -15.420 -15.419 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.979 -127.979 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.689 -126.688 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) @@ -46698,56 +46659,56 @@ O(0) 8.455e-13 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.016 -139.015 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.725 -137.725 0.001 (0) [14C](4) 6.027e-16 H[14C]O3- 4.868e-16 4.454e-16 -15.313 -15.351 -0.039 (0) [14C]O2 1.013e-16 1.015e-16 -15.994 -15.994 0.001 (0) CaH[14C]O3+ 1.028e-17 9.431e-18 -16.988 -17.025 -0.037 (0) - H[14C][18O]O2- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0) - H[14C]O[18O]O- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0) H[14C]O2[18O]- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0) + H[14C]O[18O]O- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0) + H[14C][18O]O2- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0) Ca[14C]O3 5.636e-19 5.645e-19 -18.249 -18.248 0.001 (0) [14C]O[18O] 4.212e-19 4.219e-19 -18.375 -18.375 0.001 (0) [14C]O3-2 2.891e-19 2.025e-19 -18.539 -18.693 -0.155 (0) CaH[14C]O2[18O]+ 2.051e-20 1.882e-20 -19.688 -19.725 -0.037 (0) - CaH[14C][18O]O2+ 2.051e-20 1.882e-20 -19.688 -19.725 -0.037 (0) CaH[14C]O[18O]O+ 2.051e-20 1.882e-20 -19.688 -19.725 -0.037 (0) + CaH[14C][18O]O2+ 2.051e-20 1.882e-20 -19.688 -19.725 -0.037 (0) Ca[14C]O2[18O] 3.373e-21 3.379e-21 -20.472 -20.471 0.001 (0) + H[14C]O[18O]2- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039 (0) H[14C][18O]2O- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039 (0) H[14C][18O]O[18O]- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039 (0) - H[14C]O[18O]2- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039 (0) [14C]O2[18O]-2 1.730e-21 1.212e-21 -20.762 -20.916 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.684e-15 - O[18O] 1.680e-15 1.683e-15 -14.775 -14.774 0.001 (0) - [18O]2 1.676e-18 1.679e-18 -17.776 -17.775 0.001 (0) +[18O](0) 3.809e-16 + O[18O] 3.802e-16 3.808e-16 -15.420 -15.419 0.001 (0) + [18O]2 3.793e-19 3.799e-19 -18.421 -18.420 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) -125.12 -127.98 -2.86 [13C]H4 + [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) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -136.16 -139.02 -2.86 [14C]H4 + [14C]H4(g) -134.86 -137.72 -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) -15.48 -17.77 -2.29 [18O]2 + [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] @@ -46761,14 +46722,14 @@ O(0) 8.455e-13 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) -123.16 -126.02 -2.86 CH4 + 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) -36.85 -40.00 -3.15 H2 + 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) -9.48 -12.37 -2.89 O2 - O[18O](g) -12.18 -15.07 -2.89 O[18O] + O2(g) -10.13 -13.02 -2.89 O2 + O[18O](g) -12.83 -15.72 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46858,12 +46819,12 @@ Calcite 3.41e-02 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 -2.2603e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2482e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 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 -1.5987e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.4329e-09 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 @@ -46883,14 +46844,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.440 Adjusted to redox equilibrium + pe = 11.276 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46899,30 +46860,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.028 -126.027 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.720 -124.719 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -46930,81 +46891,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.005 -40.005 0.001 (0) -O(0) 8.497e-13 - O2 4.232e-13 4.239e-13 -12.373 -12.373 0.001 (0) - O[18O] 1.689e-15 1.691e-15 -14.772 -14.772 0.001 (0) +H(0) 4.196e-40 + H2 2.098e-40 2.102e-40 -39.678 -39.677 0.001 (0) +O(0) 1.884e-13 + O2 9.385e-14 9.400e-14 -13.028 -13.027 0.001 (0) + O[18O] 3.745e-16 3.751e-16 -15.427 -15.426 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.984 -127.983 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.676 -126.675 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.026 -139.025 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.718 -137.717 0.001 (0) [14C](4) 5.951e-16 H[14C]O3- 4.807e-16 4.398e-16 -15.318 -15.357 -0.039 (0) [14C]O2 1.000e-16 1.002e-16 -16.000 -15.999 0.001 (0) CaH[14C]O3+ 1.015e-17 9.313e-18 -16.993 -17.031 -0.037 (0) - H[14C][18O]O2- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0) - H[14C]O[18O]O- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0) H[14C]O2[18O]- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0) + H[14C]O[18O]O- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0) + H[14C][18O]O2- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0) Ca[14C]O3 5.565e-19 5.574e-19 -18.255 -18.254 0.001 (0) [14C]O[18O] 4.160e-19 4.167e-19 -18.381 -18.380 0.001 (0) [14C]O3-2 2.855e-19 2.000e-19 -18.544 -18.699 -0.155 (0) CaH[14C]O2[18O]+ 2.025e-20 1.858e-20 -19.693 -19.731 -0.037 (0) - CaH[14C][18O]O2+ 2.025e-20 1.858e-20 -19.693 -19.731 -0.037 (0) CaH[14C]O[18O]O+ 2.025e-20 1.858e-20 -19.693 -19.731 -0.037 (0) + CaH[14C][18O]O2+ 2.025e-20 1.858e-20 -19.693 -19.731 -0.037 (0) Ca[14C]O2[18O] 3.331e-21 3.337e-21 -20.477 -20.477 0.001 (0) - H[14C][18O]O[18O]- 1.914e-21 1.751e-21 -20.718 -20.757 -0.039 (0) H[14C]O[18O]2- 1.914e-21 1.751e-21 -20.718 -20.757 -0.039 (0) H[14C][18O]2O- 1.914e-21 1.751e-21 -20.718 -20.757 -0.039 (0) + H[14C][18O]O[18O]- 1.914e-21 1.751e-21 -20.718 -20.757 -0.039 (0) [14C]O2[18O]-2 1.709e-21 1.197e-21 -20.767 -20.922 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.692e-15 - O[18O] 1.689e-15 1.691e-15 -14.772 -14.772 0.001 (0) - [18O]2 1.685e-18 1.687e-18 -17.773 -17.773 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.752e-16 + O[18O] 3.745e-16 3.751e-16 -15.427 -15.426 0.001 (0) + [18O]2 3.736e-19 3.742e-19 -18.428 -18.427 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) -125.12 -127.98 -2.86 [13C]H4 + [13C]H4(g) -123.81 -126.67 -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) -136.17 -139.03 -2.86 [14C]H4 + [14C]H4(g) -134.86 -137.72 -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) -15.48 -17.77 -2.29 [18O]2 + [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] @@ -47018,14 +46979,14 @@ O(0) 8.497e-13 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) -123.17 -126.03 -2.86 CH4 + CH4(g) -121.86 -124.72 -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) -36.85 -40.00 -3.15 H2 + 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) -9.48 -12.37 -2.89 O2 - O[18O](g) -12.18 -15.07 -2.89 O[18O] + O2(g) -10.13 -13.03 -2.89 O2 + O[18O](g) -12.83 -15.73 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47115,12 +47076,12 @@ Calcite 3.46e-02 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 -2.2771e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2657e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 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 -1.7408e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.577e-09 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 @@ -47140,14 +47101,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.440 Adjusted to redox equilibrium + pe = 11.282 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47156,20 +47117,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.031 -126.030 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.766 -124.765 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -47177,9 +47138,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -47187,50 +47148,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.006 -40.005 0.001 (0) -O(0) 8.529e-13 - O2 4.248e-13 4.255e-13 -12.372 -12.371 0.001 (0) - O[18O] 1.695e-15 1.698e-15 -14.771 -14.770 0.001 (0) +H(0) 4.086e-40 + H2 2.043e-40 2.046e-40 -39.690 -39.689 0.001 (0) +O(0) 1.988e-13 + O2 9.901e-14 9.917e-14 -13.004 -13.004 0.001 (0) + O[18O] 3.951e-16 3.957e-16 -15.403 -15.403 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.987 -127.986 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.722 -126.721 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.034 -139.034 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.769 -137.769 0.001 (0) [14C](4) 5.878e-16 H[14C]O3- 4.748e-16 4.344e-16 -15.323 -15.362 -0.039 (0) [14C]O2 9.879e-17 9.896e-17 -16.005 -16.005 0.001 (0) CaH[14C]O3+ 1.003e-17 9.197e-18 -16.999 -17.036 -0.037 (0) - H[14C][18O]O2- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0) - H[14C]O[18O]O- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0) H[14C]O2[18O]- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0) + H[14C]O[18O]O- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0) + H[14C][18O]O2- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0) Ca[14C]O3 5.496e-19 5.505e-19 -18.260 -18.259 0.001 (0) [14C]O[18O] 4.108e-19 4.115e-19 -18.386 -18.386 0.001 (0) [14C]O3-2 2.820e-19 1.975e-19 -18.550 -18.704 -0.155 (0) CaH[14C]O2[18O]+ 2.000e-20 1.835e-20 -19.699 -19.736 -0.037 (0) - CaH[14C][18O]O2+ 2.000e-20 1.835e-20 -19.699 -19.736 -0.037 (0) CaH[14C]O[18O]O+ 2.000e-20 1.835e-20 -19.699 -19.736 -0.037 (0) + CaH[14C][18O]O2+ 2.000e-20 1.835e-20 -19.699 -19.736 -0.037 (0) Ca[14C]O2[18O] 3.290e-21 3.295e-21 -20.483 -20.482 0.001 (0) H[14C]O[18O]2- 1.890e-21 1.729e-21 -20.724 -20.762 -0.039 (0) H[14C][18O]2O- 1.890e-21 1.729e-21 -20.724 -20.762 -0.039 (0) @@ -47239,29 +47200,29 @@ O(0) 8.529e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.698e-15 - O[18O] 1.695e-15 1.698e-15 -14.771 -14.770 0.001 (0) - [18O]2 1.691e-18 1.694e-18 -17.772 -17.771 0.001 (0) +[18O](0) 3.959e-16 + O[18O] 3.951e-16 3.957e-16 -15.403 -15.403 0.001 (0) + [18O]2 3.941e-19 3.948e-19 -18.404 -18.404 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) -125.13 -127.99 -2.86 [13C]H4 + [13C]H4(g) -123.86 -126.72 -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) -136.17 -139.03 -2.86 [14C]H4 + [14C]H4(g) -134.91 -137.77 -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) -15.48 -17.77 -2.29 [18O]2 + [18O]2(g) -16.11 -18.40 -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] @@ -47275,14 +47236,14 @@ O(0) 8.529e-13 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) -123.17 -126.03 -2.86 CH4 + CH4(g) -121.91 -124.77 -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) -36.86 -40.01 -3.15 H2 + 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) -9.48 -12.37 -2.89 O2 - O[18O](g) -12.18 -15.07 -2.89 O[18O] + O2(g) -10.11 -13.00 -2.89 O2 + O[18O](g) -12.81 -15.70 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47372,12 +47333,12 @@ Calcite 3.51e-02 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 -2.2256e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2469e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.2157e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 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 -1.6219e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.798e-09 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 @@ -47397,14 +47358,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.437 Adjusted to redox equilibrium + pe = 11.265 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47413,30 +47374,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.009 -126.008 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.632 -124.632 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -47444,23 +47405,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 1.000e-40 -40.001 -40.000 0.001 (0) -O(0) 8.316e-13 - O2 4.141e-13 4.148e-13 -12.383 -12.382 0.001 (0) - O[18O] 1.653e-15 1.655e-15 -14.782 -14.781 0.001 (0) +H(0) 4.412e-40 + H2 2.206e-40 2.210e-40 -39.656 -39.656 0.001 (0) +O(0) 1.704e-13 + O2 8.488e-14 8.502e-14 -13.071 -13.070 0.001 (0) + O[18O] 3.387e-16 3.393e-16 -15.470 -15.469 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.965 -127.964 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.588 -126.588 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) @@ -47469,56 +47430,56 @@ O(0) 8.316e-13 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.018 -139.017 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.641 -137.640 0.001 (0) [14C](4) 5.806e-16 H[14C]O3- 4.690e-16 4.291e-16 -15.329 -15.367 -0.039 (0) [14C]O2 9.759e-17 9.775e-17 -16.011 -16.010 0.001 (0) CaH[14C]O3+ 9.904e-18 9.085e-18 -17.004 -17.042 -0.037 (0) - H[14C][18O]O2- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0) - H[14C]O[18O]O- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0) H[14C]O2[18O]- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0) + H[14C]O[18O]O- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0) + H[14C][18O]O2- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0) Ca[14C]O3 5.429e-19 5.438e-19 -18.265 -18.265 0.001 (0) [14C]O[18O] 4.058e-19 4.065e-19 -18.392 -18.391 0.001 (0) [14C]O3-2 2.785e-19 1.951e-19 -18.555 -18.710 -0.155 (0) CaH[14C]O2[18O]+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037 (0) - CaH[14C][18O]O2+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037 (0) CaH[14C]O[18O]O+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037 (0) + CaH[14C][18O]O2+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037 (0) Ca[14C]O2[18O] 3.250e-21 3.255e-21 -20.488 -20.487 0.001 (0) + H[14C]O[18O]2- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039 (0) H[14C][18O]2O- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039 (0) H[14C][18O]O[18O]- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039 (0) - H[14C]O[18O]2- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039 (0) [14C]O2[18O]-2 1.667e-21 1.168e-21 -20.778 -20.933 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.656e-15 - O[18O] 1.653e-15 1.655e-15 -14.782 -14.781 0.001 (0) - [18O]2 1.649e-18 1.651e-18 -17.783 -17.782 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.394e-16 + O[18O] 3.387e-16 3.393e-16 -15.470 -15.469 0.001 (0) + [18O]2 3.379e-19 3.384e-19 -18.471 -18.471 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) -125.10 -127.96 -2.86 [13C]H4 + [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) -19.91 -21.41 -1.50 [14C][18O]2 - [14C]H4(g) -136.16 -139.02 -2.86 [14C]H4 + [14C]H4(g) -134.78 -137.64 -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) -15.49 -17.78 -2.29 [18O]2 + [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] @@ -47532,14 +47493,14 @@ O(0) 8.316e-13 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) -123.15 -126.01 -2.86 CH4 + CH4(g) -121.77 -124.63 -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) -36.85 -40.00 -3.15 H2 + 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) -9.49 -12.38 -2.89 O2 - O[18O](g) -12.19 -15.08 -2.89 O[18O] + O2(g) -10.18 -13.07 -2.89 O2 + O[18O](g) -12.88 -15.77 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47629,12 +47590,12 @@ Calcite 3.56e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2893e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 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 -1.8284e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.803e-09 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 @@ -47654,14 +47615,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.436 Adjusted to redox equilibrium + pe = 11.262 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47670,20 +47631,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.996 -125.995 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.605 -124.604 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -47691,9 +47652,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -47701,81 +47662,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.013e-40 - H2 1.006e-40 1.008e-40 -39.997 -39.997 0.001 (0) -O(0) 8.192e-13 - O2 4.080e-13 4.086e-13 -12.389 -12.389 0.001 (0) - O[18O] 1.628e-15 1.631e-15 -14.788 -14.788 0.001 (0) +H(0) 4.483e-40 + H2 2.242e-40 2.245e-40 -39.649 -39.649 0.001 (0) +O(0) 1.651e-13 + O2 8.222e-14 8.235e-14 -13.085 -13.084 0.001 (0) + O[18O] 3.281e-16 3.286e-16 -15.484 -15.483 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.952 -127.951 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.561 -126.560 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.010 -139.009 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.619 -137.618 0.001 (0) [14C](4) 5.736e-16 H[14C]O3- 4.633e-16 4.239e-16 -15.334 -15.373 -0.039 (0) [14C]O2 9.641e-17 9.657e-17 -16.016 -16.015 0.001 (0) CaH[14C]O3+ 9.784e-18 8.975e-18 -17.009 -17.047 -0.037 (0) - H[14C][18O]O2- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0) - H[14C]O[18O]O- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0) H[14C]O2[18O]- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0) + H[14C]O[18O]O- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0) + H[14C][18O]O2- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0) Ca[14C]O3 5.364e-19 5.372e-19 -18.271 -18.270 0.001 (0) [14C]O[18O] 4.009e-19 4.016e-19 -18.397 -18.396 0.001 (0) [14C]O3-2 2.751e-19 1.928e-19 -18.560 -18.715 -0.155 (0) CaH[14C]O2[18O]+ 1.952e-20 1.791e-20 -19.709 -19.747 -0.037 (0) - CaH[14C][18O]O2+ 1.952e-20 1.791e-20 -19.709 -19.747 -0.037 (0) CaH[14C]O[18O]O+ 1.952e-20 1.791e-20 -19.709 -19.747 -0.037 (0) + CaH[14C][18O]O2+ 1.952e-20 1.791e-20 -19.709 -19.747 -0.037 (0) Ca[14C]O2[18O] 3.210e-21 3.216e-21 -20.493 -20.493 0.001 (0) - H[14C][18O]O[18O]- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039 (0) H[14C]O[18O]2- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039 (0) H[14C][18O]2O- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039 (0) + H[14C][18O]O[18O]- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039 (0) [14C]O2[18O]-2 1.647e-21 1.154e-21 -20.783 -20.938 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.631e-15 - O[18O] 1.628e-15 1.631e-15 -14.788 -14.788 0.001 (0) - [18O]2 1.624e-18 1.627e-18 -17.789 -17.789 0.001 (0) +[18O](0) 3.287e-16 + O[18O] 3.281e-16 3.286e-16 -15.484 -15.483 0.001 (0) + [18O]2 3.273e-19 3.278e-19 -18.485 -18.484 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) -125.09 -127.95 -2.86 [13C]H4 + [13C]H4(g) -123.70 -126.56 -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) -136.15 -139.01 -2.86 [14C]H4 + [14C]H4(g) -134.76 -137.62 -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) -15.50 -17.79 -2.29 [18O]2 + [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] @@ -47789,14 +47750,14 @@ O(0) 8.192e-13 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) -123.14 -126.00 -2.86 CH4 + CH4(g) -121.74 -124.60 -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) -36.85 -40.00 -3.15 H2 + 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) -9.50 -12.39 -2.89 O2 - O[18O](g) -12.20 -15.09 -2.89 O[18O] + O2(g) -10.19 -13.08 -2.89 O2 + O[18O](g) -12.89 -15.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47886,12 +47847,12 @@ Calcite 3.61e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2639e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 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 -1.675e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5761e-09 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 @@ -47911,14 +47872,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.435 Adjusted to redox equilibrium + pe = 11.267 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47927,30 +47888,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.990 -125.990 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.651 -124.650 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -47958,50 +47919,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.019e-40 - H2 1.010e-40 1.011e-40 -39.996 -39.995 0.001 (0) -O(0) 8.138e-13 - O2 4.053e-13 4.059e-13 -12.392 -12.392 0.001 (0) - O[18O] 1.617e-15 1.620e-15 -14.791 -14.791 0.001 (0) +H(0) 4.366e-40 + H2 2.183e-40 2.187e-40 -39.661 -39.660 0.001 (0) +O(0) 1.740e-13 + O2 8.668e-14 8.682e-14 -13.062 -13.061 0.001 (0) + O[18O] 3.459e-16 3.464e-16 -15.461 -15.460 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.946 -127.946 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.607 -126.606 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.009 -139.009 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.670 -137.669 0.001 (0) [14C](4) 5.667e-16 H[14C]O3- 4.578e-16 4.188e-16 -15.339 -15.378 -0.039 (0) [14C]O2 9.526e-17 9.541e-17 -16.021 -16.020 0.001 (0) CaH[14C]O3+ 9.667e-18 8.868e-18 -17.015 -17.052 -0.037 (0) - H[14C][18O]O2- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0) - H[14C]O[18O]O- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0) H[14C]O2[18O]- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0) + H[14C]O[18O]O- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0) + H[14C][18O]O2- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0) Ca[14C]O3 5.300e-19 5.308e-19 -18.276 -18.275 0.001 (0) [14C]O[18O] 3.961e-19 3.968e-19 -18.402 -18.401 0.001 (0) [14C]O3-2 2.719e-19 1.905e-19 -18.566 -18.720 -0.155 (0) CaH[14C]O2[18O]+ 1.929e-20 1.769e-20 -19.715 -19.752 -0.037 (0) - CaH[14C][18O]O2+ 1.929e-20 1.769e-20 -19.715 -19.752 -0.037 (0) CaH[14C]O[18O]O+ 1.929e-20 1.769e-20 -19.715 -19.752 -0.037 (0) + CaH[14C][18O]O2+ 1.929e-20 1.769e-20 -19.715 -19.752 -0.037 (0) Ca[14C]O2[18O] 3.172e-21 3.177e-21 -20.499 -20.498 0.001 (0) H[14C]O[18O]2- 1.822e-21 1.667e-21 -20.739 -20.778 -0.039 (0) H[14C][18O]2O- 1.822e-21 1.667e-21 -20.739 -20.778 -0.039 (0) @@ -48010,29 +47971,29 @@ O(0) 8.138e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.620e-15 - O[18O] 1.617e-15 1.620e-15 -14.791 -14.791 0.001 (0) - [18O]2 1.613e-18 1.616e-18 -17.792 -17.792 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.466e-16 + O[18O] 3.459e-16 3.464e-16 -15.461 -15.460 0.001 (0) + [18O]2 3.450e-19 3.456e-19 -18.462 -18.461 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) -125.09 -127.95 -2.86 [13C]H4 + [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) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -136.15 -139.01 -2.86 [14C]H4 + [14C]H4(g) -134.81 -137.67 -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) -15.50 -17.79 -2.29 [18O]2 + [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] @@ -48046,14 +48007,14 @@ O(0) 8.138e-13 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) -123.13 -125.99 -2.86 CH4 + 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) -36.85 -40.00 -3.15 H2 + 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) -9.50 -12.39 -2.89 O2 - O[18O](g) -12.20 -15.09 -2.89 O[18O] + O2(g) -10.17 -13.06 -2.89 O2 + O[18O](g) -12.87 -15.76 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48133,7 +48094,7 @@ Calcite 3.66e-02 R(14C) CO3-2 9.59079e-14 8.1562 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11842e-02 0.35394 permil - R(14C) Calcite 9.65652e-14 8.2121 pmc + R(14C) Calcite 9.65651e-14 8.2121 pmc --------------------------------Isotope Alphas--------------------------------- @@ -48143,12 +48104,12 @@ Calcite 3.66e-02 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 -2.2495e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 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 -1.8173e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7204e-09 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 @@ -48168,14 +48129,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.429 Adjusted to redox equilibrium + pe = 11.237 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48184,19 +48145,19 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.943 -125.943 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.405 -124.404 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -48205,9 +48166,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -48215,23 +48176,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.075e-40 - H2 1.037e-40 1.039e-40 -39.984 -39.983 0.001 (0) -O(0) 7.710e-13 - O2 3.839e-13 3.846e-13 -12.416 -12.415 0.001 (0) - O[18O] 1.532e-15 1.535e-15 -14.815 -14.814 0.001 (0) +H(0) 5.029e-40 + H2 2.515e-40 2.519e-40 -39.600 -39.599 0.001 (0) +O(0) 1.312e-13 + O2 6.534e-14 6.544e-14 -13.185 -13.184 0.001 (0) + O[18O] 2.607e-16 2.612e-16 -15.584 -15.583 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.899 -127.899 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.361 -126.360 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) @@ -48240,56 +48201,56 @@ O(0) 7.710e-13 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.968 -138.967 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.429 -137.429 0.001 (0) [14C](4) 5.600e-16 H[14C]O3- 4.524e-16 4.139e-16 -15.344 -15.383 -0.039 (0) [14C]O2 9.414e-17 9.429e-17 -16.026 -16.026 0.001 (0) CaH[14C]O3+ 9.553e-18 8.763e-18 -17.020 -17.057 -0.037 (0) - H[14C][18O]O2- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0) - H[14C]O[18O]O- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0) H[14C]O2[18O]- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0) + H[14C]O[18O]O- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0) + H[14C][18O]O2- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0) Ca[14C]O3 5.237e-19 5.246e-19 -18.281 -18.280 0.001 (0) [14C]O[18O] 3.914e-19 3.921e-19 -18.407 -18.407 0.001 (0) [14C]O3-2 2.687e-19 1.882e-19 -18.571 -18.725 -0.155 (0) CaH[14C]O2[18O]+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0) - CaH[14C][18O]O2+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0) CaH[14C]O[18O]O+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0) + CaH[14C][18O]O2+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0) Ca[14C]O2[18O] 3.135e-21 3.140e-21 -20.504 -20.503 0.001 (0) + H[14C]O[18O]2- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0) H[14C][18O]2O- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0) H[14C][18O]O[18O]- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0) - H[14C]O[18O]2- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0) [14C]O2[18O]-2 1.608e-21 1.127e-21 -20.794 -20.948 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.535e-15 - O[18O] 1.532e-15 1.535e-15 -14.815 -14.814 0.001 (0) - [18O]2 1.528e-18 1.531e-18 -17.816 -17.815 0.001 (0) +[18O](0) 2.612e-16 + O[18O] 2.607e-16 2.612e-16 -15.584 -15.583 0.001 (0) + [18O]2 2.601e-19 2.605e-19 -18.585 -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) -125.04 -127.90 -2.86 [13C]H4 + [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) -19.92 -21.43 -1.50 [14C][18O]2 - [14C]H4(g) -136.11 -138.97 -2.86 [14C]H4 + [14C]H4(g) -134.57 -137.43 -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) -15.52 -17.82 -2.29 [18O]2 + [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] @@ -48303,14 +48264,14 @@ O(0) 7.710e-13 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) -123.08 -125.94 -2.86 CH4 + 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) -36.83 -39.98 -3.15 H2 + 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) -9.52 -12.42 -2.89 O2 - O[18O](g) -12.22 -15.12 -2.89 O[18O] + O2(g) -10.29 -13.18 -2.89 O2 + O[18O](g) -12.99 -15.88 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48384,7 +48345,7 @@ Calcite 3.71e-02 R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9868 permil R(13C) HCO3- 1.11623e-02 -1.6035 permil - R(14C) HCO3- 9.50629e-14 8.0843 pmc + R(14C) HCO3- 9.50628e-14 8.0843 pmc R(18O) CO3-2 1.99520e-03 -4.9868 permil R(13C) CO3-2 1.11463e-02 -3.0363 permil R(14C) CO3-2 9.47902e-14 8.0612 pmc @@ -48400,12 +48361,12 @@ Calcite 3.71e-02 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 -2.2871e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2734e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 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 -1.7694e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7387e-09 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 @@ -48425,14 +48386,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.426 Adjusted to redox equilibrium + pe = 11.233 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48441,30 +48402,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.922 -125.922 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.378 -124.377 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -48472,81 +48433,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.100e-40 - H2 1.050e-40 1.052e-40 -39.979 -39.978 0.001 (0) -O(0) 7.527e-13 - O2 3.748e-13 3.755e-13 -12.426 -12.425 0.001 (0) - O[18O] 1.496e-15 1.498e-15 -14.825 -14.824 0.001 (0) +H(0) 5.109e-40 + H2 2.555e-40 2.559e-40 -39.593 -39.592 0.001 (0) +O(0) 1.271e-13 + O2 6.331e-14 6.341e-14 -13.199 -13.198 0.001 (0) + O[18O] 2.526e-16 2.530e-16 -15.598 -15.597 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.878 -127.878 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.334 -126.333 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.583e-08 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-07 9.583e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.583e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.952 -138.951 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.407 -137.406 0.001 (0) [14C](4) 5.535e-16 H[14C]O3- 4.471e-16 4.091e-16 -15.350 -15.388 -0.039 (0) [14C]O2 9.304e-17 9.319e-17 -16.031 -16.031 0.001 (0) CaH[14C]O3+ 9.442e-18 8.661e-18 -17.025 -17.062 -0.037 (0) - H[14C][18O]O2- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0) - H[14C]O[18O]O- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0) H[14C]O2[18O]- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0) + H[14C]O[18O]O- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0) + H[14C][18O]O2- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0) Ca[14C]O3 5.176e-19 5.185e-19 -18.286 -18.285 0.001 (0) [14C]O[18O] 3.869e-19 3.875e-19 -18.412 -18.412 0.001 (0) [14C]O3-2 2.655e-19 1.860e-19 -18.576 -18.730 -0.155 (0) CaH[14C]O2[18O]+ 1.884e-20 1.728e-20 -19.725 -19.762 -0.037 (0) - CaH[14C][18O]O2+ 1.884e-20 1.728e-20 -19.725 -19.762 -0.037 (0) CaH[14C]O[18O]O+ 1.884e-20 1.728e-20 -19.725 -19.762 -0.037 (0) + CaH[14C][18O]O2+ 1.884e-20 1.728e-20 -19.725 -19.762 -0.037 (0) Ca[14C]O2[18O] 3.098e-21 3.103e-21 -20.509 -20.508 0.001 (0) - H[14C][18O]O[18O]- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039 (0) H[14C]O[18O]2- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039 (0) H[14C][18O]2O- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039 (0) + H[14C][18O]O[18O]- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039 (0) [14C]O2[18O]-2 1.589e-21 1.113e-21 -20.799 -20.953 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.499e-15 - O[18O] 1.496e-15 1.498e-15 -14.825 -14.824 0.001 (0) - [18O]2 1.492e-18 1.495e-18 -17.826 -17.825 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.531e-16 + O[18O] 2.526e-16 2.530e-16 -15.598 -15.597 0.001 (0) + [18O]2 2.520e-19 2.524e-19 -18.599 -18.598 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) -125.02 -127.88 -2.86 [13C]H4 + [13C]H4(g) -123.47 -126.33 -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) -19.93 -21.43 -1.50 [14C][18O]2 - [14C]H4(g) -136.09 -138.95 -2.86 [14C]H4 + [14C]H4(g) -134.55 -137.41 -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) -15.54 -17.83 -2.29 [18O]2 + [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] @@ -48560,14 +48521,14 @@ O(0) 7.527e-13 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) -123.06 -125.92 -2.86 CH4 + CH4(g) -121.52 -124.38 -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) -36.83 -39.98 -3.15 H2 + 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) -9.53 -12.43 -2.89 O2 - O[18O](g) -12.23 -15.13 -2.89 O[18O] + O2(g) -10.31 -13.20 -2.89 O2 + O[18O](g) -13.01 -15.90 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48644,7 +48605,7 @@ Calcite 3.76e-02 R(14C) HCO3- 9.39678e-14 7.9912 pmc R(18O) CO3-2 1.99520e-03 -4.9867 permil R(13C) CO3-2 1.11465e-02 -3.0168 permil - R(14C) CO3-2 9.36983e-14 7.9683 pmc + R(14C) CO3-2 9.36982e-14 7.9683 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11846e-02 0.3935 permil R(14C) Calcite 9.43404e-14 8.0229 pmc @@ -48657,12 +48618,12 @@ Calcite 3.76e-02 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 -2.2584e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2782e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 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 -1.6552e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6941e-09 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 @@ -48682,14 +48643,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.422 Adjusted to redox equilibrium + pe = 11.195 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48698,20 +48659,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.886 -125.885 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.071 -124.071 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -48719,9 +48680,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -48729,50 +48690,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.144e-40 - H2 1.072e-40 1.074e-40 -39.970 -39.969 0.001 (0) -O(0) 7.219e-13 - O2 3.595e-13 3.601e-13 -12.444 -12.444 0.001 (0) - O[18O] 1.435e-15 1.437e-15 -14.843 -14.843 0.001 (0) +H(0) 6.094e-40 + H2 3.047e-40 3.052e-40 -39.516 -39.515 0.001 (0) +O(0) 8.935e-14 + O2 4.450e-14 4.457e-14 -13.352 -13.351 0.001 (0) + O[18O] 1.776e-16 1.779e-16 -15.751 -15.750 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.842 -127.841 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.027 -126.027 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.921 -138.920 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.106 -137.105 0.001 (0) [14C](4) 5.471e-16 H[14C]O3- 4.420e-16 4.044e-16 -15.355 -15.393 -0.039 (0) [14C]O2 9.197e-17 9.212e-17 -16.036 -16.036 0.001 (0) CaH[14C]O3+ 9.333e-18 8.562e-18 -17.030 -17.067 -0.037 (0) - H[14C][18O]O2- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0) - H[14C]O[18O]O- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0) H[14C]O2[18O]- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0) + H[14C]O[18O]O- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0) + H[14C][18O]O2- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0) Ca[14C]O3 5.116e-19 5.125e-19 -18.291 -18.290 0.001 (0) [14C]O[18O] 3.824e-19 3.831e-19 -18.417 -18.417 0.001 (0) [14C]O3-2 2.625e-19 1.839e-19 -18.581 -18.735 -0.155 (0) CaH[14C]O2[18O]+ 1.862e-20 1.708e-20 -19.730 -19.767 -0.037 (0) - CaH[14C][18O]O2+ 1.862e-20 1.708e-20 -19.730 -19.767 -0.037 (0) CaH[14C]O[18O]O+ 1.862e-20 1.708e-20 -19.730 -19.767 -0.037 (0) + CaH[14C][18O]O2+ 1.862e-20 1.708e-20 -19.730 -19.767 -0.037 (0) Ca[14C]O2[18O] 3.063e-21 3.068e-21 -20.514 -20.513 0.001 (0) H[14C]O[18O]2- 1.759e-21 1.610e-21 -20.755 -20.793 -0.039 (0) H[14C][18O]2O- 1.759e-21 1.610e-21 -20.755 -20.793 -0.039 (0) @@ -48781,29 +48742,29 @@ O(0) 7.219e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.438e-15 - O[18O] 1.435e-15 1.437e-15 -14.843 -14.843 0.001 (0) - [18O]2 1.431e-18 1.434e-18 -17.844 -17.844 0.001 (0) +[18O](0) 1.779e-16 + O[18O] 1.776e-16 1.779e-16 -15.751 -15.750 0.001 (0) + [18O]2 1.771e-19 1.774e-19 -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) -124.98 -127.84 -2.86 [13C]H4 + [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) -19.93 -21.44 -1.50 [14C][18O]2 - [14C]H4(g) -136.06 -138.92 -2.86 [14C]H4 + [14C]H4(g) -134.25 -137.11 -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) -15.55 -17.84 -2.29 [18O]2 + [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] @@ -48817,14 +48778,14 @@ O(0) 7.219e-13 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) -123.03 -125.89 -2.86 CH4 + 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) -36.82 -39.97 -3.15 H2 + 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) -9.55 -12.44 -2.89 O2 - O[18O](g) -12.25 -15.14 -2.89 O[18O] + O2(g) -10.46 -13.35 -2.89 O2 + O[18O](g) -13.16 -16.05 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48914,12 +48875,12 @@ Calcite 3.81e-02 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 -2.2299e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2484e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 1.5543e-12 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 -1.7311e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7013e-09 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 @@ -48939,14 +48900,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.423 Adjusted to redox equilibrium + pe = 11.192 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48955,30 +48916,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.892 -125.891 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.047 -124.047 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -48986,23 +48947,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.137e-40 - H2 1.068e-40 1.070e-40 -39.971 -39.971 0.001 (0) -O(0) 7.267e-13 - O2 3.619e-13 3.625e-13 -12.441 -12.441 0.001 (0) - O[18O] 1.444e-15 1.447e-15 -14.840 -14.840 0.001 (0) +H(0) 6.180e-40 + H2 3.090e-40 3.095e-40 -39.510 -39.509 0.001 (0) +O(0) 8.690e-14 + O2 4.328e-14 4.335e-14 -13.364 -13.363 0.001 (0) + O[18O] 1.727e-16 1.730e-16 -15.763 -15.762 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.848 -127.847 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.003 -126.003 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) @@ -49011,56 +48972,56 @@ O(0) 7.267e-13 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.931 -138.931 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.087 -137.086 0.001 (0) [14C](4) 5.409e-16 H[14C]O3- 4.369e-16 3.997e-16 -15.360 -15.398 -0.039 (0) [14C]O2 9.092e-17 9.107e-17 -16.041 -16.041 0.001 (0) CaH[14C]O3+ 9.227e-18 8.464e-18 -17.035 -17.072 -0.037 (0) - H[14C][18O]O2- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0) - H[14C]O[18O]O- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0) H[14C]O2[18O]- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0) + H[14C]O[18O]O- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0) + H[14C][18O]O2- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0) Ca[14C]O3 5.058e-19 5.067e-19 -18.296 -18.295 0.001 (0) [14C]O[18O] 3.781e-19 3.787e-19 -18.422 -18.422 0.001 (0) [14C]O3-2 2.595e-19 1.818e-19 -18.586 -18.740 -0.155 (0) CaH[14C]O2[18O]+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037 (0) - CaH[14C][18O]O2+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037 (0) CaH[14C]O[18O]O+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037 (0) + CaH[14C][18O]O2+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037 (0) Ca[14C]O2[18O] 3.028e-21 3.033e-21 -20.519 -20.518 0.001 (0) + H[14C]O[18O]2- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039 (0) H[14C][18O]2O- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039 (0) H[14C][18O]O[18O]- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039 (0) - H[14C]O[18O]2- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039 (0) [14C]O2[18O]-2 1.553e-21 1.088e-21 -20.809 -20.963 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.447e-15 - O[18O] 1.444e-15 1.447e-15 -14.840 -14.840 0.001 (0) - [18O]2 1.441e-18 1.443e-18 -17.841 -17.841 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.730e-16 + O[18O] 1.727e-16 1.730e-16 -15.763 -15.762 0.001 (0) + [18O]2 1.723e-19 1.726e-19 -18.764 -18.763 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) -124.99 -127.85 -2.86 [13C]H4 + [13C]H4(g) -123.14 -126.00 -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) -136.07 -138.93 -2.86 [14C]H4 + [14C]H4(g) -134.23 -137.09 -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) -15.55 -17.84 -2.29 [18O]2 + [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] @@ -49074,14 +49035,14 @@ O(0) 7.267e-13 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) -123.03 -125.89 -2.86 CH4 + 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) -36.82 -39.97 -3.15 H2 + 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) -9.55 -12.44 -2.89 O2 - O[18O](g) -12.25 -15.14 -2.89 O[18O] + O2(g) -10.47 -13.36 -2.89 O2 + O[18O](g) -13.17 -16.06 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49145,7 +49106,7 @@ Calcite 3.86e-02 R(18O) 1.99520e-03 -4.9849 permil R(13C) 1.11464e-02 -3.0229 permil - R(14C) 9.15811e-14 7.7883 pmc + R(14C) 9.15811e-14 7.7882 pmc R(18O) H2O(l) 1.99520e-03 -4.9864 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil @@ -49158,7 +49119,7 @@ Calcite 3.86e-02 R(14C) HCO3- 9.18516e-14 7.8113 pmc R(18O) CO3-2 1.99520e-03 -4.9864 permil R(13C) CO3-2 1.11469e-02 -2.9792 permil - R(14C) CO3-2 9.15881e-14 7.7889 pmc + R(14C) CO3-2 9.15881e-14 7.7888 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11850e-02 0.43128 permil R(14C) Calcite 9.22158e-14 7.8422 pmc @@ -49171,12 +49132,12 @@ Calcite 3.86e-02 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 -2.2662e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.253e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6167e-09 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 @@ -49196,14 +49157,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.423 Adjusted to redox equilibrium + pe = 11.177 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49212,20 +49173,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.896 -125.895 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.928 -123.928 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -49233,9 +49194,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -49243,81 +49204,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.132e-40 - H2 1.066e-40 1.068e-40 -39.972 -39.972 0.001 (0) -O(0) 7.300e-13 - O2 3.635e-13 3.641e-13 -12.439 -12.439 0.001 (0) - O[18O] 1.451e-15 1.453e-15 -14.838 -14.838 0.001 (0) +H(0) 6.617e-40 + H2 3.308e-40 3.314e-40 -39.480 -39.480 0.001 (0) +O(0) 7.579e-14 + O2 3.774e-14 3.781e-14 -13.423 -13.422 0.001 (0) + O[18O] 1.506e-16 1.509e-16 -15.822 -15.821 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.852 -127.851 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.884 -125.884 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.940 -138.940 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.973 -136.972 0.001 (0) [14C](4) 5.348e-16 H[14C]O3- 4.320e-16 3.952e-16 -15.364 -15.403 -0.039 (0) [14C]O2 8.990e-17 9.004e-17 -16.046 -16.046 0.001 (0) CaH[14C]O3+ 9.123e-18 8.369e-18 -17.040 -17.077 -0.037 (0) - H[14C][18O]O2- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0) - H[14C]O[18O]O- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0) H[14C]O2[18O]- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0) + H[14C]O[18O]O- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0) + H[14C][18O]O2- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0) Ca[14C]O3 5.001e-19 5.009e-19 -18.301 -18.300 0.001 (0) [14C]O[18O] 3.738e-19 3.744e-19 -18.427 -18.427 0.001 (0) [14C]O3-2 2.566e-19 1.797e-19 -18.591 -18.745 -0.155 (0) CaH[14C]O2[18O]+ 1.820e-20 1.670e-20 -19.740 -19.777 -0.037 (0) - CaH[14C][18O]O2+ 1.820e-20 1.670e-20 -19.740 -19.777 -0.037 (0) CaH[14C]O[18O]O+ 1.820e-20 1.670e-20 -19.740 -19.777 -0.037 (0) + CaH[14C][18O]O2+ 1.820e-20 1.670e-20 -19.740 -19.777 -0.037 (0) Ca[14C]O2[18O] 2.994e-21 2.998e-21 -20.524 -20.523 0.001 (0) - H[14C][18O]O[18O]- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039 (0) H[14C]O[18O]2- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039 (0) H[14C][18O]2O- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039 (0) + H[14C][18O]O[18O]- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039 (0) [14C]O2[18O]-2 1.536e-21 1.076e-21 -20.814 -20.968 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.454e-15 - O[18O] 1.451e-15 1.453e-15 -14.838 -14.838 0.001 (0) - [18O]2 1.447e-18 1.450e-18 -17.839 -17.839 0.001 (0) +[18O](0) 1.509e-16 + O[18O] 1.506e-16 1.509e-16 -15.822 -15.821 0.001 (0) + [18O]2 1.503e-19 1.505e-19 -18.823 -18.822 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) -124.99 -127.85 -2.86 [13C]H4 + [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) -19.94 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -136.08 -138.94 -2.86 [14C]H4 + [14C]H4(g) -134.11 -136.97 -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) -15.55 -17.84 -2.29 [18O]2 + [18O]2(g) -16.53 -18.82 -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] @@ -49331,14 +49292,14 @@ O(0) 7.300e-13 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) -123.04 -125.90 -2.86 CH4 + CH4(g) -121.07 -123.93 -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) -36.82 -39.97 -3.15 H2 + 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) -9.55 -12.44 -2.89 O2 - O[18O](g) -12.25 -15.14 -2.89 O[18O] + O2(g) -10.53 -13.42 -2.89 O2 + O[18O](g) -13.23 -16.12 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49428,12 +49389,12 @@ Calcite 3.91e-02 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 -2.271e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2575e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 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 -1.6604e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6303e-09 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 @@ -49453,14 +49414,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.424 Adjusted to redox equilibrium + pe = 11.205 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49469,30 +49430,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.905 -125.904 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.148 -124.147 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -49500,50 +49461,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.121e-40 - H2 1.061e-40 1.062e-40 -39.974 -39.974 0.001 (0) -O(0) 7.374e-13 - O2 3.672e-13 3.678e-13 -12.435 -12.434 0.001 (0) - O[18O] 1.465e-15 1.468e-15 -14.834 -14.833 0.001 (0) +H(0) 5.831e-40 + H2 2.915e-40 2.920e-40 -39.535 -39.535 0.001 (0) +O(0) 9.760e-14 + O2 4.861e-14 4.869e-14 -13.313 -13.313 0.001 (0) + O[18O] 1.940e-16 1.943e-16 -15.712 -15.712 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.861 -127.860 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.104 -126.103 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.187e-08 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.954 -138.953 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.197 -137.197 0.001 (0) [14C](4) 5.289e-16 H[14C]O3- 4.272e-16 3.908e-16 -15.369 -15.408 -0.039 (0) [14C]O2 8.889e-17 8.904e-17 -16.051 -16.050 0.001 (0) CaH[14C]O3+ 9.021e-18 8.276e-18 -17.045 -17.082 -0.037 (0) - H[14C][18O]O2- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0) - H[14C]O[18O]O- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0) H[14C]O2[18O]- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0) + H[14C]O[18O]O- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0) + H[14C][18O]O2- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0) Ca[14C]O3 4.946e-19 4.954e-19 -18.306 -18.305 0.001 (0) [14C]O[18O] 3.697e-19 3.703e-19 -18.432 -18.431 0.001 (0) [14C]O3-2 2.537e-19 1.777e-19 -18.596 -18.750 -0.155 (0) CaH[14C]O2[18O]+ 1.800e-20 1.651e-20 -19.745 -19.782 -0.037 (0) - CaH[14C][18O]O2+ 1.800e-20 1.651e-20 -19.745 -19.782 -0.037 (0) CaH[14C]O[18O]O+ 1.800e-20 1.651e-20 -19.745 -19.782 -0.037 (0) + CaH[14C][18O]O2+ 1.800e-20 1.651e-20 -19.745 -19.782 -0.037 (0) Ca[14C]O2[18O] 2.960e-21 2.965e-21 -20.529 -20.528 0.001 (0) H[14C]O[18O]2- 1.701e-21 1.556e-21 -20.769 -20.808 -0.039 (0) H[14C][18O]2O- 1.701e-21 1.556e-21 -20.769 -20.808 -0.039 (0) @@ -49552,29 +49513,29 @@ O(0) 7.374e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.468e-15 - O[18O] 1.465e-15 1.468e-15 -14.834 -14.833 0.001 (0) - [18O]2 1.462e-18 1.464e-18 -17.835 -17.834 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.943e-16 + O[18O] 1.940e-16 1.943e-16 -15.712 -15.712 0.001 (0) + [18O]2 1.935e-19 1.938e-19 -18.713 -18.713 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) -125.00 -127.86 -2.86 [13C]H4 + [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) -19.95 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -136.09 -138.95 -2.86 [14C]H4 + [14C]H4(g) -134.34 -137.20 -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) -15.54 -17.83 -2.29 [18O]2 + [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] @@ -49588,14 +49549,14 @@ O(0) 7.374e-13 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) -123.04 -125.90 -2.86 CH4 + 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) -36.82 -39.97 -3.15 H2 + 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) -9.54 -12.43 -2.89 O2 - O[18O](g) -12.24 -15.13 -2.89 O[18O] + O2(g) -10.42 -13.31 -2.89 O2 + O[18O](g) -13.12 -16.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49659,7 +49620,7 @@ Calcite 3.96e-02 R(18O) 1.99520e-03 -4.9846 permil R(13C) 1.11468e-02 -2.9869 permil - R(14C) 8.95641e-14 7.6167 pmc + R(14C) 8.95640e-14 7.6167 pmc R(18O) H2O(l) 1.99520e-03 -4.9861 permil R(18O) OH- 1.92124e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil @@ -49672,7 +49633,7 @@ Calcite 3.96e-02 R(14C) HCO3- 8.98286e-14 7.6392 pmc R(18O) CO3-2 1.99520e-03 -4.9861 permil R(13C) CO3-2 1.11473e-02 -2.9432 permil - R(14C) CO3-2 8.95710e-14 7.6173 pmc + R(14C) CO3-2 8.95709e-14 7.6173 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11854e-02 0.4674 permil R(14C) Calcite 9.01848e-14 7.6695 pmc @@ -49685,12 +49646,12 @@ Calcite 3.96e-02 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 -2.2449e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2653e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 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 -1.6961e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5974e-09 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 @@ -49710,14 +49671,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.426 Adjusted to redox equilibrium + pe = 11.208 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49726,19 +49687,19 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.916 -125.916 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.174 -124.173 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -49747,9 +49708,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -49757,23 +49718,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.107e-40 - H2 1.054e-40 1.055e-40 -39.977 -39.977 0.001 (0) -O(0) 7.474e-13 - O2 3.722e-13 3.728e-13 -12.429 -12.428 0.001 (0) - O[18O] 1.485e-15 1.488e-15 -14.828 -14.827 0.001 (0) +H(0) 5.744e-40 + H2 2.872e-40 2.877e-40 -39.542 -39.541 0.001 (0) +O(0) 1.006e-13 + O2 5.008e-14 5.017e-14 -13.300 -13.300 0.001 (0) + O[18O] 1.999e-16 2.002e-16 -15.699 -15.699 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.872 -127.872 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.130 -126.129 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) @@ -49782,56 +49743,56 @@ O(0) 7.474e-13 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.970 -138.970 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.228 -137.228 0.001 (0) [14C](4) 5.230e-16 H[14C]O3- 4.225e-16 3.865e-16 -15.374 -15.413 -0.039 (0) [14C]O2 8.792e-17 8.806e-17 -16.056 -16.055 0.001 (0) CaH[14C]O3+ 8.922e-18 8.184e-18 -17.050 -17.087 -0.037 (0) - H[14C][18O]O2- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0) - H[14C]O[18O]O- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0) H[14C]O2[18O]- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0) + H[14C]O[18O]O- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0) + H[14C][18O]O2- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0) Ca[14C]O3 4.891e-19 4.899e-19 -18.311 -18.310 0.001 (0) [14C]O[18O] 3.656e-19 3.662e-19 -18.437 -18.436 0.001 (0) [14C]O3-2 2.509e-19 1.758e-19 -18.600 -18.755 -0.155 (0) CaH[14C]O2[18O]+ 1.780e-20 1.633e-20 -19.750 -19.787 -0.037 (0) - CaH[14C][18O]O2+ 1.780e-20 1.633e-20 -19.750 -19.787 -0.037 (0) CaH[14C]O[18O]O+ 1.780e-20 1.633e-20 -19.750 -19.787 -0.037 (0) + CaH[14C][18O]O2+ 1.780e-20 1.633e-20 -19.750 -19.787 -0.037 (0) Ca[14C]O2[18O] 2.928e-21 2.932e-21 -20.533 -20.533 0.001 (0) + H[14C]O[18O]2- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039 (0) H[14C][18O]2O- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039 (0) H[14C][18O]O[18O]- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039 (0) - H[14C]O[18O]2- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039 (0) [14C]O2[18O]-2 1.502e-21 1.052e-21 -20.823 -20.978 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.488e-15 - O[18O] 1.485e-15 1.488e-15 -14.828 -14.827 0.001 (0) - [18O]2 1.482e-18 1.484e-18 -17.829 -17.829 0.001 (0) +[18O](0) 2.003e-16 + O[18O] 1.999e-16 2.002e-16 -15.699 -15.699 0.001 (0) + [18O]2 1.994e-19 1.997e-19 -18.700 -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) -125.01 -127.87 -2.86 [13C]H4 + [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) -19.95 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -136.11 -138.97 -2.86 [14C]H4 + [14C]H4(g) -134.37 -137.23 -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) -15.54 -17.83 -2.29 [18O]2 + [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] @@ -49845,14 +49806,14 @@ O(0) 7.474e-13 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) -123.06 -125.92 -2.86 CH4 + 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) -36.83 -39.98 -3.15 H2 + 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) -9.54 -12.43 -2.89 O2 - O[18O](g) -12.24 -15.13 -2.89 O[18O] + O2(g) -10.41 -13.30 -2.89 O2 + O[18O](g) -13.11 -16.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49942,12 +49903,12 @@ Calcite 4.01e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2757e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 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 -1.8061e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6439e-09 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 @@ -49967,14 +49928,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.417 Adjusted to redox equilibrium + pe = 11.144 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49983,30 +49944,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.844 -125.843 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.660 -123.659 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -50014,81 +49975,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.197e-40 - H2 1.098e-40 1.100e-40 -39.959 -39.959 0.001 (0) -O(0) 6.877e-13 - O2 3.425e-13 3.430e-13 -12.465 -12.465 0.001 (0) - O[18O] 1.367e-15 1.369e-15 -14.864 -14.864 0.001 (0) +H(0) 7.722e-40 + H2 3.861e-40 3.867e-40 -39.413 -39.413 0.001 (0) +O(0) 5.565e-14 + O2 2.771e-14 2.776e-14 -13.557 -13.557 0.001 (0) + O[18O] 1.106e-16 1.108e-16 -15.956 -15.956 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.800 -127.799 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.616 -125.615 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.903 -138.902 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.719 -136.718 0.001 (0) [14C](4) 5.173e-16 H[14C]O3- 4.179e-16 3.823e-16 -15.379 -15.418 -0.039 (0) [14C]O2 8.696e-17 8.710e-17 -16.061 -16.060 0.001 (0) CaH[14C]O3+ 8.825e-18 8.095e-18 -17.054 -17.092 -0.037 (0) - H[14C][18O]O2- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0) - H[14C]O[18O]O- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0) H[14C]O2[18O]- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0) + H[14C]O[18O]O- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0) + H[14C][18O]O2- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0) Ca[14C]O3 4.838e-19 4.846e-19 -18.315 -18.315 0.001 (0) [14C]O[18O] 3.616e-19 3.622e-19 -18.442 -18.441 0.001 (0) [14C]O3-2 2.482e-19 1.739e-19 -18.605 -18.760 -0.155 (0) CaH[14C]O2[18O]+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037 (0) - CaH[14C][18O]O2+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037 (0) CaH[14C]O[18O]O+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037 (0) + CaH[14C][18O]O2+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037 (0) Ca[14C]O2[18O] 2.896e-21 2.900e-21 -20.538 -20.538 0.001 (0) - H[14C][18O]O[18O]- 1.664e-21 1.522e-21 -20.779 -20.818 -0.039 (0) H[14C]O[18O]2- 1.664e-21 1.522e-21 -20.779 -20.818 -0.039 (0) H[14C][18O]2O- 1.664e-21 1.522e-21 -20.779 -20.818 -0.039 (0) + H[14C][18O]O[18O]- 1.664e-21 1.522e-21 -20.779 -20.818 -0.039 (0) [14C]O2[18O]-2 1.485e-21 1.041e-21 -20.828 -20.983 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.369e-15 - O[18O] 1.367e-15 1.369e-15 -14.864 -14.864 0.001 (0) - [18O]2 1.363e-18 1.366e-18 -17.865 -17.865 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.108e-16 + O[18O] 1.106e-16 1.108e-16 -15.956 -15.956 0.001 (0) + [18O]2 1.103e-19 1.105e-19 -18.957 -18.957 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) -124.94 -127.80 -2.86 [13C]H4 + [13C]H4(g) -122.76 -125.62 -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) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -136.04 -138.90 -2.86 [14C]H4 + [14C]H4(g) -133.86 -136.72 -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) -15.57 -17.86 -2.29 [18O]2 + [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] @@ -50102,14 +50063,14 @@ O(0) 6.877e-13 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) -122.98 -125.84 -2.86 CH4 + CH4(g) -120.80 -123.66 -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) -36.81 -39.96 -3.15 H2 + 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) -9.57 -12.46 -2.89 O2 - O[18O](g) -12.27 -15.16 -2.89 O[18O] + O2(g) -10.66 -13.56 -2.89 O2 + O[18O](g) -13.36 -16.26 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50199,12 +50160,12 @@ Calcite 4.06e-02 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 -2.268e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2569e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 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 -1.6459e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6868e-09 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 @@ -50224,14 +50185,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.416 Adjusted to redox equilibrium + pe = 11.121 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50240,20 +50201,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.841 -125.840 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.483 -123.483 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -50261,9 +50222,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -50271,50 +50232,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.201e-40 - H2 1.100e-40 1.102e-40 -39.958 -39.958 0.001 (0) -O(0) 6.850e-13 - O2 3.411e-13 3.417e-13 -12.467 -12.466 0.001 (0) - O[18O] 1.361e-15 1.363e-15 -14.866 -14.865 0.001 (0) +H(0) 8.549e-40 + H2 4.275e-40 4.282e-40 -39.369 -39.368 0.001 (0) +O(0) 4.540e-14 + O2 2.261e-14 2.265e-14 -13.646 -13.645 0.001 (0) + O[18O] 9.023e-17 9.038e-17 -16.045 -16.044 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.797 -127.796 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.439 -125.439 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.904 -138.903 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.547 -136.546 0.001 (0) [14C](4) 5.118e-16 H[14C]O3- 4.134e-16 3.782e-16 -15.384 -15.422 -0.039 (0) [14C]O2 8.602e-17 8.616e-17 -16.065 -16.065 0.001 (0) CaH[14C]O3+ 8.730e-18 8.008e-18 -17.059 -17.096 -0.037 (0) - H[14C][18O]O2- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0) - H[14C]O[18O]O- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0) H[14C]O2[18O]- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0) + H[14C]O[18O]O- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0) + H[14C][18O]O2- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0) Ca[14C]O3 4.786e-19 4.794e-19 -18.320 -18.319 0.001 (0) [14C]O[18O] 3.577e-19 3.583e-19 -18.446 -18.446 0.001 (0) [14C]O3-2 2.455e-19 1.720e-19 -18.610 -18.765 -0.155 (0) CaH[14C]O2[18O]+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037 (0) - CaH[14C][18O]O2+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037 (0) CaH[14C]O[18O]O+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037 (0) + CaH[14C][18O]O2+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037 (0) Ca[14C]O2[18O] 2.865e-21 2.869e-21 -20.543 -20.542 0.001 (0) H[14C]O[18O]2- 1.646e-21 1.506e-21 -20.784 -20.822 -0.039 (0) H[14C][18O]2O- 1.646e-21 1.506e-21 -20.784 -20.822 -0.039 (0) @@ -50323,29 +50284,29 @@ O(0) 6.850e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.364e-15 - O[18O] 1.361e-15 1.363e-15 -14.866 -14.865 0.001 (0) - [18O]2 1.358e-18 1.360e-18 -17.867 -17.866 0.001 (0) +[18O](0) 9.041e-17 + O[18O] 9.023e-17 9.038e-17 -16.045 -16.044 0.001 (0) + [18O]2 9.001e-20 9.016e-20 -19.046 -19.045 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) -124.94 -127.80 -2.86 [13C]H4 + [13C]H4(g) -122.58 -125.44 -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) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -136.04 -138.90 -2.86 [14C]H4 + [14C]H4(g) -133.69 -136.55 -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) -15.58 -17.87 -2.29 [18O]2 + [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] @@ -50359,14 +50320,14 @@ O(0) 6.850e-13 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) -122.98 -125.84 -2.86 CH4 + CH4(g) -120.62 -123.48 -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) -36.81 -39.96 -3.15 H2 + 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) -9.57 -12.47 -2.89 O2 - O[18O](g) -12.27 -15.17 -2.89 O[18O] + O2(g) -10.75 -13.64 -2.89 O2 + O[18O](g) -13.45 -16.34 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50456,12 +50417,12 @@ Calcite 4.11e-02 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 -2.2519e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2414e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 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 -1.5415e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6523e-09 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 @@ -50481,14 +50442,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.420 Adjusted to redox equilibrium + pe = 11.129 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50497,30 +50458,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.871 -125.871 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.546 -123.545 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -50528,23 +50489,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.162e-40 - H2 1.081e-40 1.083e-40 -39.966 -39.965 0.001 (0) -O(0) 7.097e-13 - O2 3.535e-13 3.540e-13 -12.452 -12.451 0.001 (0) - O[18O] 1.410e-15 1.413e-15 -14.851 -14.850 0.001 (0) +H(0) 8.248e-40 + H2 4.124e-40 4.131e-40 -39.385 -39.384 0.001 (0) +O(0) 4.878e-14 + O2 2.429e-14 2.433e-14 -13.614 -13.614 0.001 (0) + O[18O] 9.695e-17 9.711e-17 -16.013 -16.013 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.827 -127.827 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.502 -125.501 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) @@ -50553,56 +50514,56 @@ O(0) 7.097e-13 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.940 -138.939 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.614 -136.613 0.001 (0) [14C](4) 5.063e-16 H[14C]O3- 4.090e-16 3.742e-16 -15.388 -15.427 -0.039 (0) [14C]O2 8.510e-17 8.524e-17 -16.070 -16.069 0.001 (0) CaH[14C]O3+ 8.637e-18 7.923e-18 -17.064 -17.101 -0.037 (0) - H[14C][18O]O2- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) - H[14C]O[18O]O- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) H[14C]O2[18O]- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) + H[14C]O[18O]O- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) + H[14C][18O]O2- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) Ca[14C]O3 4.735e-19 4.742e-19 -18.325 -18.324 0.001 (0) [14C]O[18O] 3.539e-19 3.545e-19 -18.451 -18.450 0.001 (0) [14C]O3-2 2.429e-19 1.701e-19 -18.615 -18.769 -0.155 (0) CaH[14C]O2[18O]+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0) - CaH[14C][18O]O2+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0) CaH[14C]O[18O]O+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0) + CaH[14C][18O]O2+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0) Ca[14C]O2[18O] 2.834e-21 2.839e-21 -20.548 -20.547 0.001 (0) + H[14C]O[18O]2- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039 (0) H[14C][18O]2O- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039 (0) H[14C][18O]O[18O]- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039 (0) - H[14C]O[18O]2- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039 (0) [14C]O2[18O]-2 1.454e-21 1.018e-21 -20.837 -20.992 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.413e-15 - O[18O] 1.410e-15 1.413e-15 -14.851 -14.850 0.001 (0) - [18O]2 1.407e-18 1.409e-18 -17.852 -17.851 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 9.714e-17 + O[18O] 9.695e-17 9.711e-17 -16.013 -16.013 0.001 (0) + [18O]2 9.671e-20 9.687e-20 -19.015 -19.014 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) -124.97 -127.83 -2.86 [13C]H4 + [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) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -136.08 -138.94 -2.86 [14C]H4 + [14C]H4(g) -133.75 -136.61 -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) -15.56 -17.85 -2.29 [18O]2 + [18O]2(g) -16.72 -19.01 -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] @@ -50616,14 +50577,14 @@ O(0) 7.097e-13 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) -123.01 -125.87 -2.86 CH4 + CH4(g) -120.69 -123.55 -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) -36.82 -39.97 -3.15 H2 + 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) -9.56 -12.45 -2.89 O2 - O[18O](g) -12.26 -15.15 -2.89 O[18O] + O2(g) -10.72 -13.61 -2.89 O2 + O[18O](g) -13.42 -16.31 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50693,7 +50654,7 @@ Calcite 4.16e-02 R(18O) H3O+ 2.04134e-03 18.022 permil R(18O) O2(aq) 1.99520e-03 -4.9856 permil R(13C) CO2(aq) 1.10678e-02 -10.055 permil - R(14C) CO2(aq) 8.45610e-14 7.1912 pmc + R(14C) CO2(aq) 8.45609e-14 7.1912 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9856 permil R(13C) HCO3- 1.11641e-02 -1.4427 permil @@ -50713,12 +50674,12 @@ Calcite 4.16e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2623e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +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 -1.4898e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6659e-09 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 @@ -50738,14 +50699,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.419 Adjusted to redox equilibrium + pe = 11.095 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50754,20 +50715,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.864 -125.863 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.275 -123.275 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -50775,9 +50736,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -50785,81 +50746,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.171e-40 - H2 1.086e-40 1.087e-40 -39.964 -39.964 0.001 (0) -O(0) 7.038e-13 - O2 3.505e-13 3.511e-13 -12.455 -12.455 0.001 (0) - O[18O] 1.399e-15 1.401e-15 -14.854 -14.854 0.001 (0) +H(0) 9.636e-40 + H2 4.818e-40 4.826e-40 -39.317 -39.316 0.001 (0) +O(0) 3.574e-14 + O2 1.780e-14 1.783e-14 -13.750 -13.749 0.001 (0) + O[18O] 7.102e-17 7.114e-17 -16.149 -16.148 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.820 -127.819 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.231 -125.231 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.937 -138.936 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.348 -136.348 0.001 (0) [14C](4) 5.010e-16 H[14C]O3- 4.047e-16 3.702e-16 -15.393 -15.432 -0.039 (0) [14C]O2 8.421e-17 8.434e-17 -16.075 -16.074 0.001 (0) CaH[14C]O3+ 8.546e-18 7.839e-18 -17.068 -17.106 -0.037 (0) - H[14C][18O]O2- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0) - H[14C]O[18O]O- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0) H[14C]O2[18O]- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0) + H[14C]O[18O]O- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0) + H[14C][18O]O2- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0) Ca[14C]O3 4.685e-19 4.692e-19 -18.329 -18.329 0.001 (0) [14C]O[18O] 3.502e-19 3.507e-19 -18.456 -18.455 0.001 (0) [14C]O3-2 2.403e-19 1.684e-19 -18.619 -18.774 -0.155 (0) CaH[14C]O2[18O]+ 1.705e-20 1.564e-20 -19.768 -19.806 -0.037 (0) - CaH[14C][18O]O2+ 1.705e-20 1.564e-20 -19.768 -19.806 -0.037 (0) CaH[14C]O[18O]O+ 1.705e-20 1.564e-20 -19.768 -19.806 -0.037 (0) + CaH[14C][18O]O2+ 1.705e-20 1.564e-20 -19.768 -19.806 -0.037 (0) Ca[14C]O2[18O] 2.804e-21 2.809e-21 -20.552 -20.551 0.001 (0) - H[14C][18O]O[18O]- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039 (0) H[14C]O[18O]2- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039 (0) H[14C][18O]2O- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039 (0) + H[14C][18O]O[18O]- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039 (0) [14C]O2[18O]-2 1.438e-21 1.008e-21 -20.842 -20.997 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.401e-15 - O[18O] 1.399e-15 1.401e-15 -14.854 -14.854 0.001 (0) - [18O]2 1.395e-18 1.398e-18 -17.855 -17.855 0.001 (0) +[18O](0) 7.116e-17 + O[18O] 7.102e-17 7.114e-17 -16.149 -16.148 0.001 (0) + [18O]2 7.085e-20 7.097e-20 -19.150 -19.149 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) -124.96 -127.82 -2.86 [13C]H4 + [13C]H4(g) -122.37 -125.23 -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) -136.08 -138.94 -2.86 [14C]H4 + [14C]H4(g) -133.49 -136.35 -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) -15.56 -17.85 -2.29 [18O]2 + [18O]2(g) -16.86 -19.15 -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] @@ -50873,14 +50834,14 @@ O(0) 7.038e-13 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) -123.00 -125.86 -2.86 CH4 + CH4(g) -120.41 -123.27 -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) -36.81 -39.96 -3.15 H2 + H2(g) -36.17 -39.32 -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) -9.56 -12.45 -2.89 O2 - O[18O](g) -12.26 -15.15 -2.89 O[18O] + O2(g) -10.86 -13.75 -2.89 O2 + O[18O](g) -13.56 -16.45 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50950,7 +50911,7 @@ Calcite 4.21e-02 R(18O) H3O+ 2.04134e-03 18.023 permil R(18O) O2(aq) 1.99520e-03 -4.9854 permil R(13C) CO2(aq) 1.10680e-02 -10.039 permil - R(14C) CO2(aq) 8.36784e-14 7.1162 pmc + R(14C) CO2(aq) 8.36783e-14 7.1162 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9854 permil R(13C) HCO3- 1.11642e-02 -1.4267 permil @@ -50970,12 +50931,12 @@ Calcite 4.21e-02 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 -2.2675e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2546e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6509e-09 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 @@ -50995,14 +50956,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.415 Adjusted to redox equilibrium + pe = 11.029 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51011,30 +50972,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.835 -125.834 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.741 -122.740 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -51042,50 +51003,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.209e-40 - H2 1.104e-40 1.106e-40 -39.957 -39.956 0.001 (0) -O(0) 6.802e-13 - O2 3.388e-13 3.393e-13 -12.470 -12.469 0.001 (0) - O[18O] 1.352e-15 1.354e-15 -14.869 -14.868 0.001 (0) +H(0) 1.311e-39 + H2 6.555e-40 6.565e-40 -39.183 -39.183 0.001 (0) +O(0) 1.931e-14 + O2 9.616e-15 9.632e-15 -14.017 -14.016 0.001 (0) + O[18O] 3.837e-17 3.843e-17 -16.416 -16.415 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.790 -127.790 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.697 -124.696 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.912 -138.911 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.818 -135.817 0.001 (0) [14C](4) 4.957e-16 H[14C]O3- 4.005e-16 3.664e-16 -15.397 -15.436 -0.039 (0) [14C]O2 8.333e-17 8.346e-17 -16.079 -16.079 0.001 (0) CaH[14C]O3+ 8.456e-18 7.757e-18 -17.073 -17.110 -0.037 (0) - H[14C][18O]O2- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0) - H[14C]O[18O]O- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0) H[14C]O2[18O]- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0) + H[14C]O[18O]O- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0) + H[14C][18O]O2- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0) Ca[14C]O3 4.636e-19 4.643e-19 -18.334 -18.333 0.001 (0) [14C]O[18O] 3.465e-19 3.471e-19 -18.460 -18.460 0.001 (0) [14C]O3-2 2.378e-19 1.666e-19 -18.624 -18.778 -0.155 (0) CaH[14C]O2[18O]+ 1.687e-20 1.548e-20 -19.773 -19.810 -0.037 (0) - CaH[14C][18O]O2+ 1.687e-20 1.548e-20 -19.773 -19.810 -0.037 (0) CaH[14C]O[18O]O+ 1.687e-20 1.548e-20 -19.773 -19.810 -0.037 (0) + CaH[14C][18O]O2+ 1.687e-20 1.548e-20 -19.773 -19.810 -0.037 (0) Ca[14C]O2[18O] 2.775e-21 2.779e-21 -20.557 -20.556 0.001 (0) H[14C]O[18O]2- 1.594e-21 1.458e-21 -20.797 -20.836 -0.039 (0) H[14C][18O]2O- 1.594e-21 1.458e-21 -20.797 -20.836 -0.039 (0) @@ -51094,29 +51055,29 @@ O(0) 6.802e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.354e-15 - O[18O] 1.352e-15 1.354e-15 -14.869 -14.868 0.001 (0) - [18O]2 1.349e-18 1.351e-18 -17.870 -17.869 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.845e-17 + O[18O] 3.837e-17 3.843e-17 -16.416 -16.415 0.001 (0) + [18O]2 3.828e-20 3.834e-20 -19.417 -19.416 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) -124.93 -127.79 -2.86 [13C]H4 + [13C]H4(g) -121.84 -124.70 -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) -19.97 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -136.05 -138.91 -2.86 [14C]H4 + [14C]H4(g) -132.96 -135.82 -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) -15.58 -17.87 -2.29 [18O]2 + [18O]2(g) -17.13 -19.42 -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] @@ -51130,14 +51091,14 @@ O(0) 6.802e-13 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) -122.97 -125.83 -2.86 CH4 + CH4(g) -119.88 -122.74 -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) -36.81 -39.96 -3.15 H2 + H2(g) -36.03 -39.18 -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) -9.58 -12.47 -2.89 O2 - O[18O](g) -12.28 -15.17 -2.89 O[18O] + O2(g) -11.12 -14.02 -2.89 O2 + O[18O](g) -13.82 -16.72 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51227,12 +51188,12 @@ Calcite 4.26e-02 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 -2.2342e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2206e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 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 -1.5595e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6671e-09 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 @@ -51252,14 +51213,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.420 Adjusted to redox equilibrium + pe = 11.142 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51268,19 +51229,19 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.871 -125.870 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.649 -123.649 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -51289,9 +51250,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -51299,23 +51260,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.163e-40 - H2 1.082e-40 1.083e-40 -39.966 -39.965 0.001 (0) -O(0) 7.092e-13 - O2 3.532e-13 3.538e-13 -12.452 -12.451 0.001 (0) - O[18O] 1.409e-15 1.412e-15 -14.851 -14.850 0.001 (0) +H(0) 7.770e-40 + H2 3.885e-40 3.891e-40 -39.411 -39.410 0.001 (0) +O(0) 5.497e-14 + O2 2.738e-14 2.742e-14 -13.563 -13.562 0.001 (0) + O[18O] 1.092e-16 1.094e-16 -15.962 -15.961 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.827 -127.826 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.605 -125.605 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) @@ -51324,56 +51285,56 @@ O(0) 7.092e-13 CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.953 -138.952 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.731 -136.731 0.001 (0) [14C](4) 4.906e-16 H[14C]O3- 3.963e-16 3.626e-16 -15.402 -15.441 -0.039 (0) [14C]O2 8.247e-17 8.260e-17 -16.084 -16.083 0.001 (0) CaH[14C]O3+ 8.369e-18 7.677e-18 -17.077 -17.115 -0.037 (0) - H[14C][18O]O2- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0) - H[14C]O[18O]O- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0) H[14C]O2[18O]- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0) + H[14C]O[18O]O- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0) + H[14C][18O]O2- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0) Ca[14C]O3 4.588e-19 4.595e-19 -18.338 -18.338 0.001 (0) [14C]O[18O] 3.429e-19 3.435e-19 -18.465 -18.464 0.001 (0) [14C]O3-2 2.354e-19 1.649e-19 -18.628 -18.783 -0.155 (0) CaH[14C]O2[18O]+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037 (0) - CaH[14C][18O]O2+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037 (0) CaH[14C]O[18O]O+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037 (0) + CaH[14C][18O]O2+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037 (0) Ca[14C]O2[18O] 2.746e-21 2.751e-21 -20.561 -20.561 0.001 (0) + H[14C]O[18O]2- 1.578e-21 1.443e-21 -20.802 -20.841 -0.039 (0) H[14C][18O]2O- 1.578e-21 1.443e-21 -20.802 -20.841 -0.039 (0) H[14C][18O]O[18O]- 1.578e-21 1.443e-21 -20.802 -20.841 -0.039 (0) - H[14C]O[18O]2- 1.578e-21 1.443e-21 -20.802 -20.841 -0.039 (0) [14C]O2[18O]-2 1.409e-21 9.869e-22 -20.851 -21.006 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.412e-15 - O[18O] 1.409e-15 1.412e-15 -14.851 -14.850 0.001 (0) - [18O]2 1.406e-18 1.408e-18 -17.852 -17.851 0.001 (0) +[18O](0) 1.095e-16 + O[18O] 1.092e-16 1.094e-16 -15.962 -15.961 0.001 (0) + [18O]2 1.090e-19 1.092e-19 -18.963 -18.962 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) -124.97 -127.83 -2.86 [13C]H4 + [13C]H4(g) -122.74 -125.60 -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) -19.98 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -136.09 -138.95 -2.86 [14C]H4 + [14C]H4(g) -133.87 -136.73 -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) -15.56 -17.85 -2.29 [18O]2 + [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] @@ -51387,14 +51348,14 @@ O(0) 7.092e-13 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) -123.01 -125.87 -2.86 CH4 + 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) -36.82 -39.97 -3.15 H2 + 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) -9.56 -12.45 -2.89 O2 - O[18O](g) -12.26 -15.15 -2.89 O[18O] + O2(g) -10.67 -13.56 -2.89 O2 + O[18O](g) -13.37 -16.26 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51484,12 +51445,12 @@ Calcite 4.31e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2582e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +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 -1.7365e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7061e-09 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 @@ -51509,14 +51470,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.422 Adjusted to redox equilibrium + pe = 11.171 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51525,30 +51486,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.891 -125.890 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.876 -123.876 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -51556,81 +51517,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.139e-40 - H2 1.069e-40 1.071e-40 -39.971 -39.970 0.001 (0) -O(0) 7.256e-13 - O2 3.614e-13 3.620e-13 -12.442 -12.441 0.001 (0) - O[18O] 1.442e-15 1.444e-15 -14.841 -14.840 0.001 (0) +H(0) 6.818e-40 + H2 3.409e-40 3.415e-40 -39.467 -39.467 0.001 (0) +O(0) 7.138e-14 + O2 3.555e-14 3.561e-14 -13.449 -13.448 0.001 (0) + O[18O] 1.419e-16 1.421e-16 -15.848 -15.847 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.847 -127.846 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.832 -125.832 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.977 -138.976 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.963 -136.962 0.001 (0) [14C](4) 4.856e-16 H[14C]O3- 3.923e-16 3.589e-16 -15.406 -15.445 -0.039 (0) [14C]O2 8.162e-17 8.176e-17 -16.088 -16.087 0.001 (0) CaH[14C]O3+ 8.283e-18 7.599e-18 -17.082 -17.119 -0.037 (0) - H[14C][18O]O2- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0) - H[14C]O[18O]O- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0) H[14C]O2[18O]- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0) + H[14C]O[18O]O- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0) + H[14C][18O]O2- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0) Ca[14C]O3 4.541e-19 4.548e-19 -18.343 -18.342 0.001 (0) [14C]O[18O] 3.394e-19 3.400e-19 -18.469 -18.469 0.001 (0) [14C]O3-2 2.329e-19 1.632e-19 -18.633 -18.787 -0.155 (0) CaH[14C]O2[18O]+ 1.653e-20 1.516e-20 -19.782 -19.819 -0.037 (0) - CaH[14C][18O]O2+ 1.653e-20 1.516e-20 -19.782 -19.819 -0.037 (0) CaH[14C]O[18O]O+ 1.653e-20 1.516e-20 -19.782 -19.819 -0.037 (0) + CaH[14C][18O]O2+ 1.653e-20 1.516e-20 -19.782 -19.819 -0.037 (0) Ca[14C]O2[18O] 2.718e-21 2.723e-21 -20.566 -20.565 0.001 (0) - H[14C][18O]O[18O]- 1.562e-21 1.429e-21 -20.806 -20.845 -0.039 (0) H[14C]O[18O]2- 1.562e-21 1.429e-21 -20.806 -20.845 -0.039 (0) H[14C][18O]2O- 1.562e-21 1.429e-21 -20.806 -20.845 -0.039 (0) + H[14C][18O]O[18O]- 1.562e-21 1.429e-21 -20.806 -20.845 -0.039 (0) [14C]O2[18O]-2 1.394e-21 9.768e-22 -20.856 -21.010 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.445e-15 - O[18O] 1.442e-15 1.444e-15 -14.841 -14.840 0.001 (0) - [18O]2 1.438e-18 1.441e-18 -17.842 -17.841 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.421e-16 + O[18O] 1.419e-16 1.421e-16 -15.848 -15.847 0.001 (0) + [18O]2 1.415e-19 1.417e-19 -18.849 -18.848 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) -124.99 -127.85 -2.86 [13C]H4 + [13C]H4(g) -122.97 -125.83 -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) -19.98 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -136.12 -138.98 -2.86 [14C]H4 + [14C]H4(g) -134.10 -136.96 -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) -15.55 -17.84 -2.29 [18O]2 + [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) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51644,14 +51605,14 @@ O(0) 7.256e-13 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) -123.03 -125.89 -2.86 CH4 + CH4(g) -121.02 -123.88 -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) -36.82 -39.97 -3.15 H2 + 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) -9.55 -12.44 -2.89 O2 - O[18O](g) -12.25 -15.14 -2.89 O[18O] + O2(g) -10.56 -13.45 -2.89 O2 + O[18O](g) -13.26 -16.15 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51741,12 +51702,12 @@ Calcite 4.36e-02 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 -2.2496e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.236e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 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 -1.5166e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5554e-09 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 @@ -51766,14 +51727,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.423 Adjusted to redox equilibrium + pe = 11.174 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51782,20 +51743,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.894 -125.893 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.907 -123.906 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -51803,9 +51764,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -51813,50 +51774,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.135e-40 - H2 1.067e-40 1.069e-40 -39.972 -39.971 0.001 (0) -O(0) 7.281e-13 - O2 3.626e-13 3.632e-13 -12.441 -12.440 0.001 (0) - O[18O] 1.447e-15 1.449e-15 -14.840 -14.839 0.001 (0) +H(0) 6.700e-40 + H2 3.350e-40 3.356e-40 -39.475 -39.474 0.001 (0) +O(0) 7.391e-14 + O2 3.681e-14 3.687e-14 -13.434 -13.433 0.001 (0) + O[18O] 1.469e-16 1.471e-16 -15.833 -15.832 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.849 -127.849 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.863 -125.862 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.984 -138.984 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.997 -136.997 0.001 (0) [14C](4) 4.807e-16 H[14C]O3- 3.883e-16 3.552e-16 -15.411 -15.449 -0.039 (0) [14C]O2 8.080e-17 8.093e-17 -16.093 -16.092 0.001 (0) CaH[14C]O3+ 8.200e-18 7.522e-18 -17.086 -17.124 -0.037 (0) - H[14C][18O]O2- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0) - H[14C]O[18O]O- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0) H[14C]O2[18O]- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0) + H[14C]O[18O]O- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0) + H[14C][18O]O2- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0) Ca[14C]O3 4.495e-19 4.502e-19 -18.347 -18.347 0.001 (0) [14C]O[18O] 3.360e-19 3.365e-19 -18.474 -18.473 0.001 (0) [14C]O3-2 2.306e-19 1.615e-19 -18.637 -18.792 -0.155 (0) CaH[14C]O2[18O]+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037 (0) - CaH[14C][18O]O2+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037 (0) CaH[14C]O[18O]O+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037 (0) + CaH[14C][18O]O2+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037 (0) Ca[14C]O2[18O] 2.691e-21 2.695e-21 -20.570 -20.569 0.001 (0) H[14C]O[18O]2- 1.546e-21 1.414e-21 -20.811 -20.849 -0.039 (0) H[14C][18O]2O- 1.546e-21 1.414e-21 -20.811 -20.849 -0.039 (0) @@ -51865,29 +51826,29 @@ O(0) 7.281e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.450e-15 - O[18O] 1.447e-15 1.449e-15 -14.840 -14.839 0.001 (0) - [18O]2 1.443e-18 1.446e-18 -17.841 -17.840 0.001 (0) +[18O](0) 1.472e-16 + O[18O] 1.469e-16 1.471e-16 -15.833 -15.832 0.001 (0) + [18O]2 1.465e-19 1.468e-19 -18.834 -18.833 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) -124.99 -127.85 -2.86 [13C]H4 + [13C]H4(g) -123.00 -125.86 -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) -19.99 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -136.12 -138.98 -2.86 [14C]H4 + [14C]H4(g) -134.14 -137.00 -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) -15.55 -17.84 -2.29 [18O]2 + [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] @@ -51901,14 +51862,14 @@ O(0) 7.281e-13 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) -123.03 -125.89 -2.86 CH4 + 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) -36.82 -39.97 -3.15 H2 + 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) -9.55 -12.44 -2.89 O2 - O[18O](g) -12.25 -15.14 -2.89 O[18O] + O2(g) -10.54 -13.43 -2.89 O2 + O[18O](g) -13.24 -16.13 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51998,12 +51959,12 @@ Calcite 4.41e-02 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 -2.238e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2564e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 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 -1.5808e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6205e-09 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 @@ -52023,14 +51984,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.420 Adjusted to redox equilibrium + pe = 11.128 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52039,30 +52000,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.871 -125.870 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.535 -123.534 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -52070,23 +52031,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.163e-40 - H2 1.082e-40 1.083e-40 -39.966 -39.965 0.001 (0) -O(0) 7.092e-13 - O2 3.532e-13 3.538e-13 -12.452 -12.451 0.001 (0) - O[18O] 1.409e-15 1.412e-15 -14.851 -14.850 0.001 (0) +H(0) 8.298e-40 + H2 4.149e-40 4.156e-40 -39.382 -39.381 0.001 (0) +O(0) 4.819e-14 + O2 2.400e-14 2.404e-14 -13.620 -13.619 0.001 (0) + O[18O] 9.577e-17 9.593e-17 -16.019 -16.018 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.827 -127.826 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.491 -125.490 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) @@ -52095,56 +52056,56 @@ O(0) 7.092e-13 CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.966 -138.965 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.630 -136.630 0.001 (0) [14C](4) 4.759e-16 H[14C]O3- 3.844e-16 3.517e-16 -15.415 -15.454 -0.039 (0) [14C]O2 7.999e-17 8.012e-17 -16.097 -16.096 0.001 (0) CaH[14C]O3+ 8.117e-18 7.446e-18 -17.091 -17.128 -0.037 (0) - H[14C][18O]O2- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0) - H[14C]O[18O]O- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0) H[14C]O2[18O]- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0) + H[14C]O[18O]O- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0) + H[14C][18O]O2- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0) Ca[14C]O3 4.450e-19 4.457e-19 -18.352 -18.351 0.001 (0) [14C]O[18O] 3.326e-19 3.332e-19 -18.478 -18.477 0.001 (0) [14C]O3-2 2.283e-19 1.599e-19 -18.642 -18.796 -0.155 (0) CaH[14C]O2[18O]+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037 (0) - CaH[14C][18O]O2+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037 (0) CaH[14C]O[18O]O+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037 (0) + CaH[14C][18O]O2+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037 (0) Ca[14C]O2[18O] 2.664e-21 2.668e-21 -20.575 -20.574 0.001 (0) + H[14C]O[18O]2- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039 (0) H[14C][18O]2O- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039 (0) H[14C][18O]O[18O]- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039 (0) - H[14C]O[18O]2- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039 (0) [14C]O2[18O]-2 1.366e-21 9.572e-22 -20.864 -21.019 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.412e-15 - O[18O] 1.409e-15 1.412e-15 -14.851 -14.850 0.001 (0) - [18O]2 1.406e-18 1.408e-18 -17.852 -17.851 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 9.596e-17 + O[18O] 9.577e-17 9.593e-17 -16.019 -16.018 0.001 (0) + [18O]2 9.554e-20 9.570e-20 -19.020 -19.019 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) -124.97 -127.83 -2.86 [13C]H4 + [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) -19.99 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -136.11 -138.97 -2.86 [14C]H4 + [14C]H4(g) -133.77 -136.63 -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) -15.56 -17.85 -2.29 [18O]2 + [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] @@ -52158,14 +52119,14 @@ O(0) 7.092e-13 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) -123.01 -125.87 -2.86 CH4 + 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) -36.82 -39.97 -3.15 H2 + 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) -9.56 -12.45 -2.89 O2 - O[18O](g) -12.26 -15.15 -2.89 O[18O] + O2(g) -10.73 -13.62 -2.89 O2 + O[18O](g) -13.43 -16.32 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52255,12 +52216,12 @@ Calcite 4.46e-02 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 -2.2653e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2834e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 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 -1.577e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6822e-09 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 @@ -52280,14 +52241,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.419 Adjusted to redox equilibrium + pe = 11.131 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52296,20 +52257,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.864 -125.863 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.558 -123.557 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -52317,9 +52278,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -52327,81 +52288,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.172e-40 - H2 1.086e-40 1.088e-40 -39.964 -39.964 0.001 (0) -O(0) 7.037e-13 - O2 3.504e-13 3.510e-13 -12.455 -12.455 0.001 (0) - O[18O] 1.398e-15 1.401e-15 -14.854 -14.854 0.001 (0) +H(0) 8.190e-40 + H2 4.095e-40 4.102e-40 -39.388 -39.387 0.001 (0) +O(0) 4.948e-14 + O2 2.464e-14 2.468e-14 -13.608 -13.608 0.001 (0) + O[18O] 9.832e-17 9.848e-17 -16.007 -16.007 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.820 -127.819 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.514 -125.513 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.963 -138.963 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.657 -136.657 0.001 (0) [14C](4) 4.712e-16 H[14C]O3- 3.806e-16 3.482e-16 -15.420 -15.458 -0.039 (0) [14C]O2 7.919e-17 7.932e-17 -16.101 -16.101 0.001 (0) CaH[14C]O3+ 8.037e-18 7.373e-18 -17.095 -17.132 -0.037 (0) - H[14C][18O]O2- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0) - H[14C]O[18O]O- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0) H[14C]O2[18O]- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0) + H[14C]O[18O]O- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0) + H[14C][18O]O2- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0) Ca[14C]O3 4.406e-19 4.413e-19 -18.356 -18.355 0.001 (0) [14C]O[18O] 3.293e-19 3.299e-19 -18.482 -18.482 0.001 (0) [14C]O3-2 2.260e-19 1.583e-19 -18.646 -18.800 -0.155 (0) CaH[14C]O2[18O]+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037 (0) - CaH[14C][18O]O2+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037 (0) CaH[14C]O[18O]O+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037 (0) + CaH[14C][18O]O2+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037 (0) Ca[14C]O2[18O] 2.637e-21 2.642e-21 -20.579 -20.578 0.001 (0) - H[14C][18O]O[18O]- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039 (0) H[14C]O[18O]2- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039 (0) H[14C][18O]2O- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039 (0) + H[14C][18O]O[18O]- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039 (0) [14C]O2[18O]-2 1.353e-21 9.477e-22 -20.869 -21.023 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.401e-15 - O[18O] 1.398e-15 1.401e-15 -14.854 -14.854 0.001 (0) - [18O]2 1.395e-18 1.397e-18 -17.855 -17.855 0.001 (0) +[18O](0) 9.852e-17 + O[18O] 9.832e-17 9.848e-17 -16.007 -16.007 0.001 (0) + [18O]2 9.809e-20 9.825e-20 -19.008 -19.008 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) -124.96 -127.82 -2.86 [13C]H4 + [13C]H4(g) -122.65 -125.51 -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) -136.10 -138.96 -2.86 [14C]H4 + [14C]H4(g) -133.80 -136.66 -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) -15.56 -17.85 -2.29 [18O]2 + [18O]2(g) -16.72 -19.01 -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] @@ -52415,14 +52376,14 @@ O(0) 7.037e-13 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) -123.00 -125.86 -2.86 CH4 + CH4(g) -120.70 -123.56 -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) -36.81 -39.96 -3.15 H2 + 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) -9.56 -12.45 -2.89 O2 - O[18O](g) -12.26 -15.15 -2.89 O[18O] + O2(g) -10.72 -13.61 -2.89 O2 + O[18O](g) -13.42 -16.31 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52512,12 +52473,12 @@ Calcite 4.51e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2546e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 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 -1.5691e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7424e-09 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 @@ -52537,14 +52498,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.420 Adjusted to redox equilibrium + pe = 11.129 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52553,30 +52514,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.872 -125.871 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.546 -123.546 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -52584,50 +52545,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.161e-40 - H2 1.081e-40 1.083e-40 -39.966 -39.966 0.001 (0) -O(0) 7.103e-13 - O2 3.537e-13 3.543e-13 -12.451 -12.451 0.001 (0) - O[18O] 1.411e-15 1.414e-15 -14.850 -14.850 0.001 (0) +H(0) 8.245e-40 + H2 4.123e-40 4.129e-40 -39.385 -39.384 0.001 (0) +O(0) 4.881e-14 + O2 2.431e-14 2.435e-14 -13.614 -13.614 0.001 (0) + O[18O] 9.700e-17 9.716e-17 -16.013 -16.013 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.828 -127.827 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.502 -125.501 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.976 -138.975 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.650 -136.649 0.001 (0) [14C](4) 4.665e-16 H[14C]O3- 3.769e-16 3.448e-16 -15.424 -15.462 -0.039 (0) [14C]O2 7.842e-17 7.855e-17 -16.106 -16.105 0.001 (0) CaH[14C]O3+ 7.958e-18 7.300e-18 -17.099 -17.137 -0.037 (0) - H[14C][18O]O2- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0) - H[14C]O[18O]O- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0) H[14C]O2[18O]- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0) + H[14C]O[18O]O- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0) + H[14C][18O]O2- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0) Ca[14C]O3 4.363e-19 4.370e-19 -18.360 -18.360 0.001 (0) [14C]O[18O] 3.261e-19 3.266e-19 -18.487 -18.486 0.001 (0) [14C]O3-2 2.238e-19 1.568e-19 -18.650 -18.805 -0.155 (0) CaH[14C]O2[18O]+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037 (0) - CaH[14C][18O]O2+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037 (0) CaH[14C]O[18O]O+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037 (0) + CaH[14C][18O]O2+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037 (0) Ca[14C]O2[18O] 2.611e-21 2.616e-21 -20.583 -20.582 0.001 (0) H[14C]O[18O]2- 1.500e-21 1.372e-21 -20.824 -20.862 -0.039 (0) H[14C][18O]2O- 1.500e-21 1.372e-21 -20.824 -20.862 -0.039 (0) @@ -52636,29 +52597,29 @@ O(0) 7.103e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.414e-15 - O[18O] 1.411e-15 1.414e-15 -14.850 -14.850 0.001 (0) - [18O]2 1.408e-18 1.410e-18 -17.851 -17.851 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 9.719e-17 + O[18O] 9.700e-17 9.716e-17 -16.013 -16.013 0.001 (0) + [18O]2 9.676e-20 9.692e-20 -19.014 -19.014 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) -124.97 -127.83 -2.86 [13C]H4 + [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) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -136.12 -138.98 -2.86 [14C]H4 + [14C]H4(g) -133.79 -136.65 -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) -15.56 -17.85 -2.29 [18O]2 + [18O]2(g) -16.72 -19.01 -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] @@ -52672,14 +52633,14 @@ O(0) 7.103e-13 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) -123.01 -125.87 -2.86 CH4 + CH4(g) -120.69 -123.55 -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) -36.82 -39.97 -3.15 H2 + 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) -9.56 -12.45 -2.89 O2 - O[18O](g) -12.26 -15.15 -2.89 O[18O] + O2(g) -10.72 -13.61 -2.89 O2 + O[18O](g) -13.42 -16.31 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52769,12 +52730,12 @@ Calcite 4.56e-02 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 -2.2512e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.236e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 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 -1.6848e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6528e-09 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 @@ -52794,14 +52755,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.423 Adjusted to redox equilibrium + pe = 11.164 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52810,19 +52771,19 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.894 -125.893 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.821 -123.820 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -52831,9 +52792,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -52841,23 +52802,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.135e-40 - H2 1.067e-40 1.069e-40 -39.972 -39.971 0.001 (0) -O(0) 7.282e-13 - O2 3.627e-13 3.633e-13 -12.441 -12.440 0.001 (0) - O[18O] 1.447e-15 1.450e-15 -14.839 -14.839 0.001 (0) +H(0) 7.039e-40 + H2 3.520e-40 3.525e-40 -39.454 -39.453 0.001 (0) +O(0) 6.697e-14 + O2 3.335e-14 3.341e-14 -13.477 -13.476 0.001 (0) + O[18O] 1.331e-16 1.333e-16 -15.876 -15.875 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.850 -127.849 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.777 -125.776 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) @@ -52866,56 +52827,56 @@ O(0) 7.282e-13 CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.002 -139.001 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.929 -136.928 0.001 (0) [14C](4) 4.620e-16 H[14C]O3- 3.732e-16 3.414e-16 -15.428 -15.467 -0.039 (0) [14C]O2 7.765e-17 7.778e-17 -16.110 -16.109 0.001 (0) CaH[14C]O3+ 7.881e-18 7.229e-18 -17.103 -17.141 -0.037 (0) - H[14C][18O]O2- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0) - H[14C]O[18O]O- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0) H[14C]O2[18O]- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0) + H[14C]O[18O]O- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0) + H[14C][18O]O2- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0) Ca[14C]O3 4.320e-19 4.327e-19 -18.364 -18.364 0.001 (0) [14C]O[18O] 3.229e-19 3.234e-19 -18.491 -18.490 0.001 (0) [14C]O3-2 2.216e-19 1.553e-19 -18.654 -18.809 -0.155 (0) CaH[14C]O2[18O]+ 1.572e-20 1.442e-20 -19.803 -19.841 -0.037 (0) - CaH[14C][18O]O2+ 1.572e-20 1.442e-20 -19.803 -19.841 -0.037 (0) CaH[14C]O[18O]O+ 1.572e-20 1.442e-20 -19.803 -19.841 -0.037 (0) + CaH[14C][18O]O2+ 1.572e-20 1.442e-20 -19.803 -19.841 -0.037 (0) Ca[14C]O2[18O] 2.586e-21 2.590e-21 -20.587 -20.587 0.001 (0) + H[14C]O[18O]2- 1.486e-21 1.359e-21 -20.828 -20.867 -0.039 (0) H[14C][18O]2O- 1.486e-21 1.359e-21 -20.828 -20.867 -0.039 (0) H[14C][18O]O[18O]- 1.486e-21 1.359e-21 -20.828 -20.867 -0.039 (0) - H[14C]O[18O]2- 1.486e-21 1.359e-21 -20.828 -20.867 -0.039 (0) [14C]O2[18O]-2 1.327e-21 9.293e-22 -20.877 -21.032 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.450e-15 - O[18O] 1.447e-15 1.450e-15 -14.839 -14.839 0.001 (0) - [18O]2 1.444e-18 1.446e-18 -17.841 -17.840 0.001 (0) +[18O](0) 1.333e-16 + O[18O] 1.331e-16 1.333e-16 -15.876 -15.875 0.001 (0) + [18O]2 1.328e-19 1.330e-19 -18.877 -18.876 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) -124.99 -127.85 -2.86 [13C]H4 + [13C]H4(g) -122.92 -125.78 -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) -136.14 -139.00 -2.86 [14C]H4 + [14C]H4(g) -134.07 -136.93 -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) -15.55 -17.84 -2.29 [18O]2 + [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] @@ -52929,14 +52890,14 @@ O(0) 7.282e-13 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) -123.03 -125.89 -2.86 CH4 + CH4(g) -120.96 -123.82 -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) -36.82 -39.97 -3.15 H2 + 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) -9.55 -12.44 -2.89 O2 - O[18O](g) -12.25 -15.14 -2.89 O[18O] + O2(g) -10.58 -13.48 -2.89 O2 + O[18O](g) -13.28 -16.18 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -53026,12 +52987,12 @@ Calcite 4.61e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.261e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 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 -1.781e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5463e-09 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 @@ -53051,14 +53012,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.428 Adjusted to redox equilibrium + pe = 11.219 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -53067,30 +53028,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.936 -125.935 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.260 -124.260 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -53098,81 +53059,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.084e-40 - H2 1.042e-40 1.044e-40 -39.982 -39.981 0.001 (0) -O(0) 7.641e-13 - O2 3.805e-13 3.812e-13 -12.420 -12.419 0.001 (0) - O[18O] 1.519e-15 1.521e-15 -14.819 -14.818 0.001 (0) +H(0) 5.466e-40 + H2 2.733e-40 2.738e-40 -39.563 -39.563 0.001 (0) +O(0) 1.110e-13 + O2 5.530e-14 5.540e-14 -13.257 -13.257 0.001 (0) + O[18O] 2.207e-16 2.210e-16 -15.656 -15.656 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.891 -127.891 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.216 -126.215 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.048 -139.047 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.372 -137.372 0.001 (0) [14C](4) 4.575e-16 H[14C]O3- 3.696e-16 3.381e-16 -15.432 -15.471 -0.039 (0) [14C]O2 7.691e-17 7.703e-17 -16.114 -16.113 0.001 (0) CaH[14C]O3+ 7.805e-18 7.159e-18 -17.108 -17.145 -0.037 (0) - H[14C][18O]O2- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0) - H[14C]O[18O]O- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0) H[14C]O2[18O]- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0) + H[14C]O[18O]O- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0) + H[14C][18O]O2- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0) Ca[14C]O3 4.279e-19 4.286e-19 -18.369 -18.368 0.001 (0) [14C]O[18O] 3.198e-19 3.203e-19 -18.495 -18.494 0.001 (0) [14C]O3-2 2.195e-19 1.538e-19 -18.659 -18.813 -0.155 (0) CaH[14C]O2[18O]+ 1.557e-20 1.428e-20 -19.808 -19.845 -0.037 (0) - CaH[14C][18O]O2+ 1.557e-20 1.428e-20 -19.808 -19.845 -0.037 (0) CaH[14C]O[18O]O+ 1.557e-20 1.428e-20 -19.808 -19.845 -0.037 (0) + CaH[14C][18O]O2+ 1.557e-20 1.428e-20 -19.808 -19.845 -0.037 (0) Ca[14C]O2[18O] 2.561e-21 2.565e-21 -20.592 -20.591 0.001 (0) - H[14C][18O]O[18O]- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039 (0) H[14C]O[18O]2- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039 (0) H[14C][18O]2O- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039 (0) + H[14C][18O]O[18O]- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039 (0) [14C]O2[18O]-2 1.314e-21 9.203e-22 -20.881 -21.036 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.522e-15 - O[18O] 1.519e-15 1.521e-15 -14.819 -14.818 0.001 (0) - [18O]2 1.515e-18 1.517e-18 -17.820 -17.819 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.211e-16 + O[18O] 2.207e-16 2.210e-16 -15.656 -15.656 0.001 (0) + [18O]2 2.202e-19 2.205e-19 -18.657 -18.657 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) -125.03 -127.89 -2.86 [13C]H4 + [13C]H4(g) -123.36 -126.22 -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) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -136.19 -139.05 -2.86 [14C]H4 + [14C]H4(g) -134.51 -137.37 -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) -15.53 -17.82 -2.29 [18O]2 + [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] @@ -53186,14 +53147,14 @@ O(0) 7.641e-13 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) -123.07 -125.93 -2.86 CH4 + CH4(g) -121.40 -124.26 -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) -36.83 -39.98 -3.15 H2 + 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) -9.53 -12.42 -2.89 O2 - O[18O](g) -12.23 -15.12 -2.89 O[18O] + O2(g) -10.36 -13.26 -2.89 O2 + O[18O](g) -13.06 -15.96 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -53257,7 +53218,7 @@ Calcite 4.66e-02 R(18O) 1.99521e-03 -4.9827 permil R(13C) 1.11492e-02 -2.7734 permil - R(14C) 7.76004e-14 6.5993 pmc + R(14C) 7.76003e-14 6.5993 pmc R(18O) H2O(l) 1.99521e-03 -4.9842 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil @@ -53267,7 +53228,7 @@ Calcite 4.66e-02 R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99521e-03 -4.9842 permil R(13C) HCO3- 1.11657e-02 -1.2964 permil - R(14C) HCO3- 7.78296e-14 6.6188 pmc + R(14C) HCO3- 7.78295e-14 6.6188 pmc R(18O) CO3-2 1.99521e-03 -4.9842 permil R(13C) CO3-2 1.11497e-02 -2.7297 permil R(14C) CO3-2 7.76063e-14 6.5998 pmc @@ -53283,12 +53244,12 @@ Calcite 4.66e-02 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 -2.2446e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2632e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 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-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6187e-09 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 @@ -53308,14 +53269,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.434 Adjusted to redox equilibrium + pe = 11.245 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -53324,20 +53285,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.986 -125.985 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.471 -124.470 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -53345,9 +53306,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -53355,50 +53316,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.024e-40 - H2 1.012e-40 1.014e-40 -39.995 -39.994 0.001 (0) -O(0) 8.099e-13 - O2 4.033e-13 4.040e-13 -12.394 -12.394 0.001 (0) - O[18O] 1.609e-15 1.612e-15 -14.793 -14.793 0.001 (0) +H(0) 4.842e-40 + H2 2.421e-40 2.425e-40 -39.616 -39.615 0.001 (0) +O(0) 1.415e-13 + O2 7.049e-14 7.060e-14 -13.152 -13.151 0.001 (0) + O[18O] 2.813e-16 2.817e-16 -15.551 -15.550 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.942 -127.941 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.427 -126.426 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.102 -139.102 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.587 -137.587 0.001 (0) [14C](4) 4.532e-16 H[14C]O3- 3.661e-16 3.349e-16 -15.436 -15.475 -0.039 (0) [14C]O2 7.617e-17 7.630e-17 -16.118 -16.117 0.001 (0) CaH[14C]O3+ 7.730e-18 7.091e-18 -17.112 -17.149 -0.037 (0) - H[14C][18O]O2- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0) - H[14C]O[18O]O- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0) H[14C]O2[18O]- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0) + H[14C]O[18O]O- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0) + H[14C][18O]O2- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0) Ca[14C]O3 4.238e-19 4.245e-19 -18.373 -18.372 0.001 (0) [14C]O[18O] 3.167e-19 3.173e-19 -18.499 -18.499 0.001 (0) [14C]O3-2 2.174e-19 1.523e-19 -18.663 -18.817 -0.155 (0) CaH[14C]O2[18O]+ 1.542e-20 1.415e-20 -19.812 -19.849 -0.037 (0) - CaH[14C][18O]O2+ 1.542e-20 1.415e-20 -19.812 -19.849 -0.037 (0) CaH[14C]O[18O]O+ 1.542e-20 1.415e-20 -19.812 -19.849 -0.037 (0) + CaH[14C][18O]O2+ 1.542e-20 1.415e-20 -19.812 -19.849 -0.037 (0) Ca[14C]O2[18O] 2.537e-21 2.541e-21 -20.596 -20.595 0.001 (0) H[14C]O[18O]2- 1.457e-21 1.333e-21 -20.836 -20.875 -0.039 (0) H[14C][18O]2O- 1.457e-21 1.333e-21 -20.836 -20.875 -0.039 (0) @@ -53407,29 +53368,29 @@ O(0) 8.099e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.613e-15 - O[18O] 1.609e-15 1.612e-15 -14.793 -14.793 0.001 (0) - [18O]2 1.606e-18 1.608e-18 -17.794 -17.794 0.001 (0) +[18O](0) 2.818e-16 + O[18O] 2.813e-16 2.817e-16 -15.551 -15.550 0.001 (0) + [18O]2 2.806e-19 2.811e-19 -18.552 -18.551 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) -125.08 -127.94 -2.86 [13C]H4 + [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) -20.01 -21.52 -1.50 [14C][18O]2 - [14C]H4(g) -136.24 -139.10 -2.86 [14C]H4 + [14C]H4(g) -134.73 -137.59 -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) -15.50 -17.79 -2.29 [18O]2 + [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] @@ -53443,14 +53404,14 @@ O(0) 8.099e-13 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) -123.13 -125.99 -2.86 CH4 + 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) -36.84 -39.99 -3.15 H2 + 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) -9.50 -12.39 -2.89 O2 - O[18O](g) -12.20 -15.09 -2.89 O[18O] + O2(g) -10.26 -13.15 -2.89 O2 + O[18O](g) -12.96 -15.85 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -53540,12 +53501,12 @@ Calcite 4.71e-02 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-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2444e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 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 -1.6932e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8665e-09 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 @@ -53565,14 +53526,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.429 Adjusted to redox equilibrium + pe = 11.218 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -53581,30 +53542,30 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.945 -125.944 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.259 -124.259 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -53612,23 +53573,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.073e-40 - H2 1.036e-40 1.038e-40 -39.984 -39.984 0.001 (0) -O(0) 7.723e-13 - O2 3.846e-13 3.853e-13 -12.415 -12.414 0.001 (0) - O[18O] 1.535e-15 1.537e-15 -14.814 -14.813 0.001 (0) +H(0) 5.469e-40 + H2 2.735e-40 2.739e-40 -39.563 -39.562 0.001 (0) +O(0) 1.109e-13 + O2 5.525e-14 5.534e-14 -13.258 -13.257 0.001 (0) + O[18O] 2.205e-16 2.208e-16 -15.657 -15.656 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.901 -127.900 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.215 -126.215 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) @@ -53637,56 +53598,56 @@ O(0) 7.723e-13 CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.065 -139.065 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.380 -137.379 0.001 (0) [14C](4) 4.489e-16 H[14C]O3- 3.626e-16 3.317e-16 -15.441 -15.479 -0.039 (0) [14C]O2 7.545e-17 7.558e-17 -16.122 -16.122 0.001 (0) CaH[14C]O3+ 7.657e-18 7.024e-18 -17.116 -17.153 -0.037 (0) - H[14C][18O]O2- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0) - H[14C]O[18O]O- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0) H[14C]O2[18O]- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0) + H[14C]O[18O]O- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0) + H[14C][18O]O2- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0) Ca[14C]O3 4.198e-19 4.205e-19 -18.377 -18.376 0.001 (0) [14C]O[18O] 3.138e-19 3.143e-19 -18.503 -18.503 0.001 (0) [14C]O3-2 2.153e-19 1.509e-19 -18.667 -18.821 -0.155 (0) CaH[14C]O2[18O]+ 1.528e-20 1.401e-20 -19.816 -19.853 -0.037 (0) - CaH[14C][18O]O2+ 1.528e-20 1.401e-20 -19.816 -19.853 -0.037 (0) CaH[14C]O[18O]O+ 1.528e-20 1.401e-20 -19.816 -19.853 -0.037 (0) + CaH[14C][18O]O2+ 1.528e-20 1.401e-20 -19.816 -19.853 -0.037 (0) Ca[14C]O2[18O] 2.513e-21 2.517e-21 -20.600 -20.599 0.001 (0) + H[14C]O[18O]2- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039 (0) H[14C][18O]2O- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039 (0) H[14C][18O]O[18O]- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039 (0) - H[14C]O[18O]2- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039 (0) [14C]O2[18O]-2 1.289e-21 9.029e-22 -20.890 -21.044 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.538e-15 - O[18O] 1.535e-15 1.537e-15 -14.814 -14.813 0.001 (0) - [18O]2 1.531e-18 1.534e-18 -17.815 -17.814 0.001 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.209e-16 + O[18O] 2.205e-16 2.208e-16 -15.657 -15.656 0.001 (0) + [18O]2 2.199e-19 2.203e-19 -18.658 -18.657 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) -125.04 -127.90 -2.86 [13C]H4 + [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) -20.02 -21.52 -1.50 [14C][18O]2 - [14C]H4(g) -136.20 -139.06 -2.86 [14C]H4 + [14C]H4(g) -134.52 -137.38 -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) -15.52 -17.81 -2.29 [18O]2 + [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] @@ -53700,14 +53661,14 @@ O(0) 7.723e-13 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) -123.08 -125.94 -2.86 CH4 + CH4(g) -121.40 -124.26 -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) -36.83 -39.98 -3.15 H2 + 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) -9.52 -12.41 -2.89 O2 - O[18O](g) -12.22 -15.11 -2.89 O[18O] + O2(g) -10.36 -13.26 -2.89 O2 + O[18O](g) -13.06 -15.96 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -53797,12 +53758,12 @@ Calcite 4.76e-02 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 -2.2845e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2703e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 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 -1.5639e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6696e-09 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 @@ -53822,14 +53783,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.434 Adjusted to redox equilibrium + pe = 11.264 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.530e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.821e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -53838,20 +53799,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.983 -125.983 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.621 -124.620 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -53859,9 +53820,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -53869,81 +53830,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.027e-40 - H2 1.014e-40 1.015e-40 -39.994 -39.993 0.001 (0) -O(0) 8.074e-13 - O2 4.021e-13 4.027e-13 -12.396 -12.395 0.001 (0) - O[18O] 1.604e-15 1.607e-15 -14.795 -14.794 0.001 (0) +H(0) 4.442e-40 + H2 2.221e-40 2.225e-40 -39.653 -39.653 0.001 (0) +O(0) 1.682e-13 + O2 8.375e-14 8.388e-14 -13.077 -13.076 0.001 (0) + O[18O] 3.342e-16 3.347e-16 -15.476 -15.475 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.939 -127.939 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.577 -126.576 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.099e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.108 -139.107 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.745 -137.745 0.001 (0) [14C](4) 4.447e-16 H[14C]O3- 3.592e-16 3.286e-16 -15.445 -15.483 -0.039 (0) [14C]O2 7.475e-17 7.487e-17 -16.126 -16.126 0.001 (0) CaH[14C]O3+ 7.585e-18 6.958e-18 -17.120 -17.157 -0.037 (0) - H[14C][18O]O2- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0) - H[14C]O[18O]O- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0) H[14C]O2[18O]- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0) + H[14C]O[18O]O- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0) + H[14C][18O]O2- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0) Ca[14C]O3 4.158e-19 4.165e-19 -18.381 -18.380 0.001 (0) [14C]O[18O] 3.108e-19 3.113e-19 -18.507 -18.507 0.001 (0) [14C]O3-2 2.133e-19 1.494e-19 -18.671 -18.826 -0.155 (0) CaH[14C]O2[18O]+ 1.513e-20 1.388e-20 -19.820 -19.858 -0.037 (0) - CaH[14C][18O]O2+ 1.513e-20 1.388e-20 -19.820 -19.858 -0.037 (0) CaH[14C]O[18O]O+ 1.513e-20 1.388e-20 -19.820 -19.858 -0.037 (0) + CaH[14C][18O]O2+ 1.513e-20 1.388e-20 -19.820 -19.858 -0.037 (0) Ca[14C]O2[18O] 2.489e-21 2.493e-21 -20.604 -20.603 0.001 (0) - H[14C][18O]O[18O]- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039 (0) H[14C]O[18O]2- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039 (0) H[14C][18O]2O- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039 (0) + H[14C][18O]O[18O]- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039 (0) [14C]O2[18O]-2 1.277e-21 8.945e-22 -20.894 -21.048 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.608e-15 - O[18O] 1.604e-15 1.607e-15 -14.795 -14.794 0.001 (0) - [18O]2 1.601e-18 1.603e-18 -17.796 -17.795 0.001 (0) +[18O](0) 3.348e-16 + O[18O] 3.342e-16 3.347e-16 -15.476 -15.475 0.001 (0) + [18O]2 3.334e-19 3.339e-19 -18.477 -18.476 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) -125.08 -127.94 -2.86 [13C]H4 + [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) -20.02 -21.53 -1.50 [14C][18O]2 - [14C]H4(g) -136.25 -139.11 -2.86 [14C]H4 + [14C]H4(g) -134.88 -137.74 -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) -15.50 -17.80 -2.29 [18O]2 + [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] @@ -53957,14 +53918,14 @@ O(0) 8.074e-13 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) -123.12 -125.98 -2.86 CH4 + 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) -36.84 -39.99 -3.15 H2 + 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) -9.50 -12.39 -2.89 O2 - O[18O](g) -12.20 -15.09 -2.89 O[18O] + O2(g) -10.18 -13.08 -2.89 O2 + O[18O](g) -12.88 -15.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -53977,7 +53938,3 @@ End of simulation. Reading input data for simulation 114. -------------------------------------- -------------------------------- -End of Run after 0.967 Seconds. -------------------------------- - diff --git a/ex21.out b/ex21.out index 3fe21e11..b97d6ce4 100644 --- a/ex21.out +++ b/ex21.out @@ -107,15 +107,16 @@ Initial solution 0. column with only cell 1, two boundary solutions 0 and 2. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 123 - Density (g/cm³) = 0.99708 + Specific Conductance (µS/cm, 25°C) = 123 + Density (g/cm³) = 0.99708 Volume (L) = 1.00298 + Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.451e-09 - Temperature (°C) = 25.00 - Electrical balance (eq) = -1.451e-09 + Total alkalinity (eq/kg) = 1.417e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.417e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 Total H = 1.110124e+02 @@ -124,13 +125,14 @@ Initial solution 0. column with only cell 1, two boundary solutions 0 and 2. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 Cl 1.000e-03 Cl- 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 18.07 + HCl 3.321e-11 3.324e-11 -10.479 -10.478 0.000 (0) H(0) 1.416e-25 H2 7.078e-26 7.079e-26 -25.150 -25.150 0.000 28.61 Na 1.000e-03 @@ -196,7 +198,7 @@ Reading input data for simulation 2. 120 por_clay = 0.159 130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L) 140 CEC = 0.09 * rho_b_eps # CEC / (eq/L porewater) - 150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/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$(4) @@ -210,7 +212,7 @@ Reading input data for simulation 2. 290 READ profile_y1$(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) + 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 @@ -431,15 +433,16 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. pH = 7.600 pe = 13.120 Equilibrium with O2(g) - Specific Conductance (µS/cm, 23°C) = 28919 - Density (g/cm³) = 1.01167 - Volume (L) = 0.20147 + Specific Conductance (µS/cm, 23°C) = 28957 + Density (g/cm³) = 1.01168 + Volume (L) = 0.20146 + Viscosity (mPa s) = 0.96825 Activity of water = 0.990 - Ionic strength (mol/kgw) = 3.658e-01 + Ionic strength (mol/kgw) = 3.653e-01 Mass of water (kg) = 2.000e-01 - Total carbon (mol/kg) = 4.787e-04 - Total CO2 (mol/kg) = 4.787e-04 - Temperature (°C) = 23.00 + Total carbon (mol/kg) = 4.811e-04 + Total CO2 (mol/kg) = 4.811e-04 + Temperature (°C) = 23.00 Electrical balance (eq) = -1.312e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10 Iterations = 6 @@ -449,87 +452,94 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 5.192e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26 + OH- 5.191e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26 H+ 3.238e-08 2.512e-08 -7.490 -7.600 -0.110 0.00 H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000 18.06 -C(4) 4.787e-04 - HCO3- 3.775e-04 2.682e-04 -3.423 -3.571 -0.148 25.92 - CaHCO3+ 3.021e-05 2.187e-05 -4.520 -4.660 -0.140 9.84 - NaHCO3 2.416e-05 2.628e-05 -4.617 -4.580 0.037 1.80 - MgHCO3+ 2.132e-05 1.437e-05 -4.671 -4.843 -0.171 5.70 - CO2 1.444e-05 1.570e-05 -4.841 -4.804 0.037 34.33 - CaCO3 4.709e-06 5.122e-06 -5.327 -5.291 0.037 -14.61 - NaCO3- 1.904e-06 1.393e-06 -5.720 -5.856 -0.136 1.01 - MgCO3 1.887e-06 2.053e-06 -5.724 -5.688 0.037 -17.09 - CO3-2 1.885e-06 4.805e-07 -5.725 -6.318 -0.594 -3.10 - SrHCO3+ 6.907e-07 4.908e-07 -6.161 -6.309 -0.148 (0) - SrCO3 3.405e-08 3.704e-08 -7.468 -7.431 0.037 -14.14 - (CO2)2 3.892e-12 4.234e-12 -11.410 -11.373 0.037 68.67 +C(4) 4.811e-04 + HCO3- 3.809e-04 2.707e-04 -3.419 -3.568 -0.148 25.73 + CaHCO3+ 3.057e-05 2.214e-05 -4.515 -4.655 -0.140 9.84 + NaHCO3 2.383e-05 2.891e-05 -4.623 -4.539 0.084 28.00 + MgHCO3+ 2.149e-05 1.449e-05 -4.668 -4.839 -0.171 5.70 + CO2 1.499e-05 1.585e-05 -4.824 -4.800 0.024 34.33 + CaCO3 4.767e-06 5.185e-06 -5.322 -5.285 0.037 -14.61 + MgCO3 1.903e-06 2.070e-06 -5.721 -5.684 0.037 -17.09 + CO3-2 1.901e-06 4.849e-07 -5.721 -6.314 -0.593 -1.67 + SrHCO3+ 6.993e-07 4.970e-07 -6.155 -6.304 -0.148 (0) + SrCO3 3.448e-08 3.750e-08 -7.462 -7.426 0.037 -14.14 + (CO2)2 3.964e-12 4.312e-12 -11.402 -11.365 0.037 68.67 Ca 2.580e-02 - Ca+2 2.377e-02 6.596e-03 -1.624 -2.181 -0.557 -17.02 - CaSO4 1.991e-03 2.166e-03 -2.701 -2.664 0.037 7.42 - CaHCO3+ 3.021e-05 2.187e-05 -4.520 -4.660 -0.140 9.84 - CaCO3 4.709e-06 5.122e-06 -5.327 -5.291 0.037 -14.61 - CaOH+ 5.898e-08 4.314e-08 -7.229 -7.365 -0.136 (0) - CaHSO4+ 4.752e-10 3.476e-10 -9.323 -9.459 -0.136 (0) + Ca+2 2.384e-02 6.616e-03 -1.623 -2.179 -0.557 -17.02 + CaSO4 1.923e-03 2.092e-03 -2.716 -2.679 0.037 7.42 + CaHCO3+ 3.057e-05 2.214e-05 -4.515 -4.655 -0.140 9.84 + CaCO3 4.767e-06 5.185e-06 -5.322 -5.285 0.037 -14.61 + CaOH+ 5.916e-08 4.327e-08 -7.228 -7.364 -0.136 (0) + CaHSO4+ 4.591e-10 3.358e-10 -9.338 -9.474 -0.136 (0) Cl 3.000e-01 Cl- 3.000e-01 2.017e-01 -0.523 -0.695 -0.172 18.53 + HCl 1.235e-09 1.767e-09 -8.908 -8.753 0.155 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.617 -44.580 0.037 28.61 Hto 1.140e-09 Hto 1.140e-09 1.140e-09 -8.943 -8.943 0.000 (0) K 1.610e-03 - K+ 1.591e-03 1.061e-03 -2.798 -2.974 -0.176 9.40 - KSO4- 1.899e-05 1.349e-05 -4.722 -4.870 -0.148 34.58 + K+ 1.595e-03 1.064e-03 -2.797 -2.973 -0.176 9.40 + KSO4- 1.464e-05 7.267e-06 -4.834 -5.139 -0.304 29.98 Mg 1.690e-02 - Mg+2 1.511e-02 4.617e-03 -1.821 -2.336 -0.515 -20.64 - MgSO4 1.771e-03 1.926e-03 -2.752 -2.715 0.037 5.76 - MgHCO3+ 2.132e-05 1.437e-05 -4.671 -4.843 -0.171 5.70 - MgCO3 1.887e-06 2.053e-06 -5.724 -5.688 0.037 -17.09 - MgOH+ 7.503e-07 5.508e-07 -6.125 -6.259 -0.134 (0) + Mg+2 1.509e-02 4.612e-03 -1.821 -2.336 -0.515 -20.64 + MgSO4 1.750e-03 2.071e-03 -2.757 -2.684 0.073 -1.17 + Mg(SO4)2-2 4.016e-05 1.278e-05 -4.396 -4.894 -0.497 46.11 + MgHCO3+ 2.149e-05 1.449e-05 -4.668 -4.839 -0.171 5.70 + MgCO3 1.903e-06 2.070e-06 -5.721 -5.684 0.037 -17.09 + MgOH+ 7.495e-07 5.502e-07 -6.125 -6.259 -0.134 (0) Na 2.400e-01 - Na+ 2.377e-01 1.723e-01 -0.624 -0.764 -0.140 -0.85 - NaSO4- 2.249e-03 1.598e-03 -2.648 -2.796 -0.148 19.10 - NaHCO3 2.416e-05 2.628e-05 -4.617 -4.580 0.037 1.80 - NaCO3- 1.904e-06 1.393e-06 -5.720 -5.856 -0.136 1.01 - NaOH 5.415e-18 5.890e-18 -17.266 -17.230 0.037 (0) + Na+ 2.374e-01 1.721e-01 -0.624 -0.764 -0.140 -0.85 + NaSO4- 2.562e-03 1.263e-03 -2.591 -2.899 -0.307 18.52 + NaHCO3 2.383e-05 2.891e-05 -4.623 -4.539 0.084 28.00 + NaOH 5.408e-18 5.883e-18 -17.267 -17.230 0.037 (0) O(0) 2.437e-04 O2 1.218e-04 1.325e-04 -3.914 -3.878 0.037 30.24 S(6) 1.410e-02 - SO4-2 8.029e-03 1.874e-03 -2.095 -2.727 -0.632 16.37 - NaSO4- 2.249e-03 1.598e-03 -2.648 -2.796 -0.148 19.10 - CaSO4 1.991e-03 2.166e-03 -2.701 -2.664 0.037 7.42 - MgSO4 1.771e-03 1.926e-03 -2.752 -2.715 0.037 5.76 - SrSO4 4.203e-05 4.572e-05 -4.376 -4.340 0.037 24.16 - KSO4- 1.899e-05 1.349e-05 -4.722 -4.870 -0.148 34.58 - HSO4- 5.993e-09 4.384e-09 -8.222 -8.358 -0.136 40.64 - CaHSO4+ 4.752e-10 3.476e-10 -9.323 -9.459 -0.136 (0) + SO4-2 7.729e-03 1.805e-03 -2.112 -2.743 -0.632 16.64 + NaSO4- 2.562e-03 1.263e-03 -2.591 -2.899 -0.307 18.52 + CaSO4 1.923e-03 2.092e-03 -2.716 -2.679 0.037 7.42 + MgSO4 1.750e-03 2.071e-03 -2.757 -2.684 0.073 -1.17 + SrSO4 4.061e-05 4.418e-05 -4.391 -4.355 0.037 24.16 + Mg(SO4)2-2 4.016e-05 1.278e-05 -4.396 -4.894 -0.497 46.11 + KSO4- 1.464e-05 7.267e-06 -4.834 -5.139 -0.304 29.98 + HSO4- 5.771e-09 4.222e-09 -8.239 -8.374 -0.136 40.64 + CaHSO4+ 4.591e-10 3.358e-10 -9.338 -9.474 -0.136 (0) Sr 5.050e-04 - Sr+2 4.622e-04 1.281e-04 -3.335 -3.892 -0.557 -16.73 - SrSO4 4.203e-05 4.572e-05 -4.376 -4.340 0.037 24.16 - SrHCO3+ 6.907e-07 4.908e-07 -6.161 -6.309 -0.148 (0) - SrCO3 3.405e-08 3.704e-08 -7.468 -7.431 0.037 -14.14 - SrOH+ 3.693e-10 2.589e-10 -9.433 -9.587 -0.154 (0) + Sr+2 4.637e-04 1.285e-04 -3.334 -3.891 -0.557 -16.73 + SrSO4 4.061e-05 4.418e-05 -4.391 -4.355 0.037 24.16 + SrHCO3+ 6.993e-07 4.970e-07 -6.155 -6.304 -0.148 (0) + SrCO3 3.448e-08 3.750e-08 -7.462 -7.426 0.037 -14.14 + SrOH+ 3.705e-10 2.598e-10 -9.431 -9.585 -0.154 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(296 K, 1 atm) - Anhydrite -0.65 -4.91 -4.26 CaSO4 - Aragonite -0.18 -8.50 -8.32 CaCO3 - Calcite -0.03 -8.50 -8.47 CaCO3 - Celestite 0.03 -6.62 -6.65 SrSO4 + Anhydrite -0.67 -4.92 -4.26 CaSO4 + Aragonite -0.17 -8.49 -8.32 CaCO3 + Arcanite -6.78 -8.69 -1.91 K2SO4 + Calcite -0.03 -8.49 -8.47 CaCO3 + Celestite 0.01 -6.63 -6.65 SrSO4 CO2(g) -3.36 -4.80 -1.44 CO2 - Dolomite -0.11 -17.15 -17.04 CaMg(CO3)2 - Gypsum -0.33 -4.92 -4.58 CaSO4:2H2O + Dolomite -0.09 -17.14 -17.05 CaMg(CO3)2 + Epsomite -3.36 -5.11 -1.75 MgSO4:7H2O + Gypsum -0.35 -4.93 -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 + Hexahydrite -3.54 -5.11 -1.57 MgSO4:6H2O + Kieserite -3.91 -5.08 -1.17 MgSO4:H2O + Mirabilite -2.99 -4.32 -1.33 Na2SO4:10H2O O2(g) -1.00 -3.88 -2.88 O2 Pressure 0.1 atm, phi 1.000 Strontianite -0.94 -10.21 -9.27 SrCO3 Sylvite -4.56 -3.67 0.89 KCl + Thenardite -3.98 -4.27 -0.29 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -919,6 +929,10 @@ WARNING: No porosities were read; used the value 1.59e-01 from -multi_D. 60 put(a, 2) 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None END +WARNING: +Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns... + + WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. @@ -1111,13 +1125,12 @@ WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying diagonal scaling ... -WARNING: Maximum iterations exceeded, 100 - TRANSPORT shifts 0 punch_frequency 2 punch_cells 3-17 USER_GRAPH 1 +WARNING: No porosities were read; used the value 1.59e-01 from -multi_D. -detach USER_GRAPH 5 Example 21 -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2" @@ -1144,7 +1157,7 @@ WARNING: Maximum iterations exceeded, 100 220 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+01 + 250 REM y2 = y2 / 1.4281e+01# conc / kg solid 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+00, get(15), color = Black, symbol = None @@ -1152,8 +1165,8 @@ WARNING: Maximum iterations exceeded, 100 300 put(0, 15) 400 put(xval, 14) END - END --------------------------------- -End of Run after 18.281 Seconds. --------------------------------- +WARNING: +Calculating transport: 1 (mobile) cells, 0 shifts, 1 mixruns... + + END diff --git a/ex21_Cs_rad.tsv b/ex21_Cs_rad.tsv index b32f4105..2c28df42 100644 --- a/ex21_Cs_rad.tsv +++ b/ex21_Cs_rad.tsv @@ -1,804 +1,804 @@ -Days A_Cs Flux -symbol_size 2 -y_axis 2 1 - 2.000e+00 0.000e+00 - 3.000e+00 0.000e+00 - 4.000e+00 0.000e+00 - 5.000e+00 0.000e+00 - 7.000e+00 0.000e+00 - 8.000e+00 0.000e+00 - 9.000e+00 0.000e+00 - 1.000e+01 0.000e+00 - 1.100e+01 0.000e+00 - 1.250e+01 0.000e+00 - 1.399e+01 0.000e+00 - 1.500e+01 0.000e+00 - 1.600e+01 0.000e+00 - 1.700e+01 0.000e+00 - 1.800e+01 0.000e+00 - 1.949e+01 0.000e+00 - 2.099e+01 0.000e+00 - 2.199e+01 0.000e+00 - 2.299e+01 0.000e+00 - 2.399e+01 0.000e+00 - 2.500e+01 0.000e+00 - 2.649e+01 0.000e+00 - 2.799e+01 0.000e+00 - 2.899e+01 0.000e+00 - 3.000e+01 0.000e+00 - 3.100e+01 0.000e+00 - 3.200e+01 0.000e+00 - 3.300e+01 0.000e+00 - 3.500e+01 0.000e+00 - 3.600e+01 0.000e+00 - 3.700e+01 0.000e+00 - 3.800e+01 0.000e+00 - 3.900e+01 0.000e+00 - 4.000e+01 0.000e+00 - 4.200e+01 0.000e+00 - 4.300e+01 0.000e+00 - 4.400e+01 0.000e+00 - 4.500e+01 0.000e+00 - 4.600e+01 0.000e+00 - 4.700e+01 0.000e+00 - 4.900e+01 0.000e+00 - 5.000e+01 0.000e+00 - 5.100e+01 0.000e+00 - 5.200e+01 0.000e+00 - 5.300e+01 0.000e+00 - 5.449e+01 0.000e+00 - 5.599e+01 0.000e+00 - 5.699e+01 4.178e-13 - 5.799e+01 6.002e-10 - 5.899e+01 1.257e-12 - 5.999e+01 2.403e-09 - 6.150e+01 7.776e-12 - 6.300e+01 1.917e-08 - 6.400e+01 1.823e-11 - 6.500e+01 4.531e-08 - 6.600e+01 3.015e-11 - 6.700e+01 8.856e-08 - 6.850e+01 4.542e-11 - 7.000e+01 1.863e-07 - 7.100e+01 6.332e-11 - 7.200e+01 2.771e-07 - 7.300e+01 7.770e-11 - 7.400e+01 3.885e-07 - 7.500e+01 8.712e-11 - 7.700e+01 5.759e-07 - 7.800e+01 1.173e-10 - 7.900e+01 7.438e-07 - 8.000e+01 1.484e-10 - 8.100e+01 9.569e-07 - 8.200e+01 1.399e-10 - 8.400e+01 1.258e-06 - 8.500e+01 1.893e-10 - 8.600e+01 1.529e-06 - 8.700e+01 1.928e-10 - 8.800e+01 1.806e-06 - 8.950e+01 1.838e-10 - 9.100e+01 2.201e-06 - 9.200e+01 2.335e-10 - 9.300e+01 2.536e-06 - 9.400e+01 2.716e-10 - 9.500e+01 2.925e-06 - 9.650e+01 2.367e-10 - 9.800e+01 3.435e-06 - 9.900e+01 2.993e-10 - 1.000e+02 3.864e-06 - 1.010e+02 3.404e-10 - 1.020e+02 4.352e-06 - 1.035e+02 9.918e-10 - 1.050e+02 6.485e-06 - 1.060e+02 9.313e-10 - 1.070e+02 7.821e-06 - 1.080e+02 9.768e-10 - 1.090e+02 9.222e-06 - 1.100e+02 8.721e-10 - 1.120e+02 1.110e-05 - 1.130e+02 1.065e-09 - 1.140e+02 1.262e-05 - 1.150e+02 1.127e-09 - 1.160e+02 1.424e-05 - 1.170e+02 1.297e-09 - 1.190e+02 1.703e-05 - 1.200e+02 1.211e-09 - 1.210e+02 1.877e-05 - 1.220e+02 1.222e-09 - 1.230e+02 2.052e-05 - 1.240e+02 1.360e-09 - 1.260e+02 2.345e-05 - 1.270e+02 1.286e-09 - 1.280e+02 2.529e-05 - 1.290e+02 1.275e-09 - 1.300e+02 2.712e-05 - 1.310e+02 1.295e-09 - 1.330e+02 2.990e-05 - 1.340e+02 1.378e-09 - 1.350e+02 3.188e-05 - 1.360e+02 1.293e-09 - 1.370e+02 3.373e-05 - 1.380e+02 1.494e-09 - 1.400e+02 3.695e-05 - 1.410e+02 1.388e-09 - 1.420e+02 3.894e-05 - 1.430e+02 1.393e-09 - 1.440e+02 4.094e-05 - 1.450e+02 1.531e-09 - 1.470e+02 4.423e-05 - 1.480e+02 1.412e-09 - 1.490e+02 4.626e-05 - 1.500e+02 1.420e-09 - 1.510e+02 4.829e-05 - 1.520e+02 1.610e-09 - 1.540e+02 5.176e-05 - 1.550e+02 1.468e-09 - 1.560e+02 5.386e-05 - 1.570e+02 1.504e-09 - 1.580e+02 5.602e-05 - 1.595e+02 1.641e-09 - 1.610e+02 5.955e-05 - 1.620e+02 1.493e-09 - 1.630e+02 6.169e-05 - 1.640e+02 1.551e-09 - 1.650e+02 6.391e-05 - 1.660e+02 1.693e-09 - 1.680e+02 6.755e-05 - 1.690e+02 1.600e-09 - 1.700e+02 6.985e-05 - 1.710e+02 1.587e-09 - 1.720e+02 7.212e-05 - 1.735e+02 1.735e-09 - 1.750e+02 7.591e-05 - 1.760e+02 1.784e-09 - 1.770e+02 7.847e-05 - 1.780e+02 1.648e-09 - 1.790e+02 8.083e-05 - 1.805e+02 1.785e-09 - 1.820e+02 8.467e-05 - 1.830e+02 1.657e-09 - 1.840e+02 8.704e-05 - 1.850e+02 1.688e-09 - 1.860e+02 8.947e-05 - 1.875e+02 1.813e-09 - 1.890e+02 9.337e-05 - 1.900e+02 1.723e-09 - 1.910e+02 9.584e-05 - 1.920e+02 1.689e-09 - 1.930e+02 9.826e-05 - 1.945e+02 1.794e-09 - 1.960e+02 1.021e-04 - 1.970e+02 1.589e-09 - 1.980e+02 1.044e-04 - 1.990e+02 1.637e-09 - 2.000e+02 1.067e-04 - 2.015e+02 1.743e-09 - 2.030e+02 1.105e-04 - 2.040e+02 1.658e-09 - 2.050e+02 1.129e-04 - 2.060e+02 1.630e-09 - 2.070e+02 1.152e-04 - 2.085e+02 1.760e-09 - 2.100e+02 1.190e-04 - 2.110e+02 1.646e-09 - 2.120e+02 1.214e-04 - 2.130e+02 1.664e-09 - 2.140e+02 1.237e-04 - 2.155e+02 1.807e-09 - 2.170e+02 1.276e-04 - 2.180e+02 1.663e-09 - 2.190e+02 1.300e-04 - 2.200e+02 1.704e-09 - 2.210e+02 1.325e-04 - 2.225e+02 1.812e-09 - 2.240e+02 1.364e-04 - 2.250e+02 1.684e-09 - 2.260e+02 1.388e-04 - 2.270e+02 1.665e-09 - 2.280e+02 1.412e-04 - 2.295e+02 1.799e-09 - 2.310e+02 1.450e-04 - 2.320e+02 1.855e-09 - 2.330e+02 1.477e-04 - 2.360e+02 1.180e-09 - 2.390e+02 1.528e-04 - 2.405e+02 1.816e-09 - 2.420e+02 1.567e-04 - 2.435e+02 1.905e-09 - 2.450e+02 1.608e-04 - 2.460e+02 2.171e-09 - 2.470e+02 1.639e-04 - 2.480e+02 1.713e-09 - 2.490e+02 1.663e-04 - 2.505e+02 1.429e-09 - 2.520e+02 1.694e-04 - 2.525e+02 1.177e-09 - 2.530e+02 1.703e-04 - 2.535e+02 1.942e-09 - 2.540e+02 1.716e-04 - 2.550e+02 1.746e-09 - 2.560e+02 1.741e-04 - 2.575e+02 1.849e-09 - 2.590e+02 1.781e-04 - 2.600e+02 1.716e-09 - 2.610e+02 1.806e-04 - 2.620e+02 1.669e-09 - 2.630e+02 1.830e-04 - 2.645e+02 1.796e-09 - 2.660e+02 1.868e-04 - 2.670e+02 1.688e-09 - 2.680e+02 1.893e-04 - 2.690e+02 1.691e-09 - 2.700e+02 1.917e-04 - 2.715e+02 1.815e-09 - 2.730e+02 1.956e-04 - 2.740e+02 1.819e-09 - 2.750e+02 1.982e-04 - 2.760e+02 1.735e-09 - 2.770e+02 2.007e-04 - 2.785e+02 1.745e-09 - 2.800e+02 2.044e-04 - 2.810e+02 1.734e-09 - 2.820e+02 2.069e-04 - 2.830e+02 1.714e-09 - 2.840e+02 2.094e-04 - 2.855e+02 1.816e-09 - 2.870e+02 2.133e-04 - 2.880e+02 1.756e-09 - 2.890e+02 2.158e-04 - 2.900e+02 1.788e-09 - 2.910e+02 2.184e-04 - 2.925e+02 1.787e-09 - 2.940e+02 2.222e-04 - 2.950e+02 1.721e-09 - 2.960e+02 2.247e-04 - 2.970e+02 1.704e-09 - 2.980e+02 2.271e-04 - 2.995e+02 1.832e-09 - 3.010e+02 2.311e-04 - 3.020e+02 1.722e-09 - 3.030e+02 2.335e-04 - 3.040e+02 1.740e-09 - 3.050e+02 2.360e-04 - 3.065e+02 1.768e-09 - 3.080e+02 2.398e-04 - 3.090e+02 1.734e-09 - 3.100e+02 2.423e-04 - 3.110e+02 1.699e-09 - 3.120e+02 2.448e-04 - 3.135e+02 1.833e-09 - 3.150e+02 2.487e-04 - 3.160e+02 1.741e-09 - 3.170e+02 2.512e-04 - 3.180e+02 1.688e-09 - 3.190e+02 2.536e-04 - 3.205e+02 1.768e-09 - 3.220e+02 2.574e-04 - 3.230e+02 1.724e-09 - 3.240e+02 2.599e-04 - 3.250e+02 1.685e-09 - 3.260e+02 2.623e-04 - 3.275e+02 1.841e-09 - 3.290e+02 2.663e-04 - 3.300e+02 1.637e-09 - 3.310e+02 2.686e-04 - 3.320e+02 1.633e-09 - 3.330e+02 2.710e-04 - 3.345e+02 1.840e-09 - 3.360e+02 2.749e-04 - 3.370e+02 1.632e-09 - 3.380e+02 2.773e-04 - 3.390e+02 1.668e-09 - 3.400e+02 2.797e-04 - 3.415e+02 1.888e-09 - 3.430e+02 2.837e-04 - 3.440e+02 1.762e-09 - 3.450e+02 2.862e-04 - 3.460e+02 1.672e-09 - 3.470e+02 2.886e-04 - 3.485e+02 1.864e-09 - 3.500e+02 2.927e-04 - 3.510e+02 1.699e-09 - 3.520e+02 2.951e-04 - 3.530e+02 1.677e-09 - 3.540e+02 2.975e-04 - 3.555e+02 1.713e-09 - 3.570e+02 3.012e-04 - 3.580e+02 1.656e-09 - 3.590e+02 3.036e-04 - 3.600e+02 1.674e-09 - 3.610e+02 3.060e-04 - 3.625e+02 1.840e-09 - 3.640e+02 3.099e-04 - 3.650e+02 1.646e-09 - 3.660e+02 3.123e-04 - 3.670e+02 1.639e-09 - 3.680e+02 3.146e-04 - 3.695e+02 1.801e-09 - 3.710e+02 3.185e-04 - 3.720e+02 1.588e-09 - 3.730e+02 3.208e-04 - 3.740e+02 1.610e-09 - 3.750e+02 3.231e-04 - 3.765e+02 1.691e-09 - 3.780e+02 3.267e-04 - 3.790e+02 1.549e-09 - 3.800e+02 3.289e-04 - 3.810e+02 1.617e-09 - 3.820e+02 3.313e-04 - 3.835e+02 1.665e-09 - 3.850e+02 3.348e-04 - 3.860e+02 1.480e-09 - 3.870e+02 3.370e-04 - 3.880e+02 1.472e-09 - 3.890e+02 3.391e-04 - 3.905e+02 1.620e-09 - 3.920e+02 3.426e-04 - 3.930e+02 1.591e-09 - 3.940e+02 3.448e-04 - 3.950e+02 1.496e-09 - 3.960e+02 3.470e-04 - 3.975e+02 1.701e-09 - 3.990e+02 3.506e-04 - 4.000e+02 9.268e-10 - 4.010e+02 3.520e-04 - 4.020e+02 1.064e-09 - 4.030e+02 3.535e-04 - 4.045e+02 1.423e-09 - 4.060e+02 3.566e-04 - 4.070e+02 1.580e-09 - 4.080e+02 3.588e-04 - 4.090e+02 1.518e-09 - 4.100e+02 3.610e-04 - 4.115e+02 1.727e-09 - 4.130e+02 3.647e-04 - 4.140e+02 1.572e-09 - 4.150e+02 3.670e-04 - 4.160e+02 1.488e-09 - 4.170e+02 3.691e-04 - 4.185e+02 1.686e-09 - 4.200e+02 3.727e-04 - 4.210e+02 1.577e-09 - 4.220e+02 3.750e-04 - 4.230e+02 1.513e-09 - 4.240e+02 3.772e-04 - 4.255e+02 1.676e-09 - 4.270e+02 3.808e-04 - 4.280e+02 1.639e-09 - 4.290e+02 3.831e-04 - 4.300e+02 1.536e-09 - 4.310e+02 3.853e-04 - 4.325e+02 1.754e-09 - 4.340e+02 3.891e-04 - 4.350e+02 1.552e-09 - 4.360e+02 3.913e-04 - 4.370e+02 1.518e-09 - 4.380e+02 3.935e-04 - 4.395e+02 1.767e-09 - 4.410e+02 3.973e-04 - 4.420e+02 1.602e-09 - 4.430e+02 3.996e-04 - 4.440e+02 1.596e-09 - 4.450e+02 4.019e-04 - 4.465e+02 1.733e-09 - 4.480e+02 4.056e-04 - 4.490e+02 1.639e-09 - 4.500e+02 4.080e-04 - 4.510e+02 1.412e-09 - 4.520e+02 4.100e-04 - 4.535e+02 1.492e-09 - 4.550e+02 4.132e-04 - 4.560e+02 1.353e-09 - 4.570e+02 4.151e-04 - 4.580e+02 1.329e-09 - 4.590e+02 4.170e-04 - 4.605e+02 1.406e-09 - 4.620e+02 4.201e-04 - 4.630e+02 1.280e-09 - 4.640e+02 4.219e-04 - 4.650e+02 1.280e-09 - 4.660e+02 4.237e-04 - 4.675e+02 1.383e-09 - 4.690e+02 4.267e-04 - 4.700e+02 1.284e-09 - 4.710e+02 4.286e-04 - 4.720e+02 1.290e-09 - 4.730e+02 4.304e-04 - 4.745e+02 1.367e-09 - 4.760e+02 4.333e-04 - 4.770e+02 1.236e-09 - 4.780e+02 4.351e-04 - 4.790e+02 1.245e-09 - 4.800e+02 4.369e-04 - 4.815e+02 1.393e-09 - 4.830e+02 4.399e-04 - 4.840e+02 1.293e-09 - 4.850e+02 4.418e-04 - 4.860e+02 1.296e-09 - 4.870e+02 4.436e-04 - 4.885e+02 1.393e-09 - 4.900e+02 4.466e-04 - 4.910e+02 1.236e-09 - 4.920e+02 4.484e-04 - 4.930e+02 9.177e-10 - 4.940e+02 4.497e-04 - 4.955e+02 1.403e-09 - 4.970e+02 4.527e-04 - 4.980e+02 1.211e-09 - 4.990e+02 4.545e-04 - 5.000e+02 1.200e-09 - 5.010e+02 4.562e-04 - 5.026e+02 1.309e-09 - 5.041e+02 4.591e-04 - 5.051e+02 1.184e-09 - 5.061e+02 4.607e-04 - 5.071e+02 1.150e-09 - 5.081e+02 4.624e-04 - 5.097e+02 1.225e-09 - 5.113e+02 4.652e-04 - 5.122e+02 1.232e-09 - 5.131e+02 4.668e-04 - 5.141e+02 1.190e-09 - 5.151e+02 4.685e-04 - 5.166e+02 1.276e-09 - 5.180e+02 4.712e-04 - 5.190e+02 1.121e-09 - 5.201e+02 4.728e-04 - 5.210e+02 1.143e-09 - 5.220e+02 4.744e-04 - 5.235e+02 0.000e+00 - 5.250e+02 4.744e-04 - 5.260e+02 1.331e-09 - 5.270e+02 4.763e-04 - 5.280e+02 1.246e-09 - 5.290e+02 4.781e-04 - 5.305e+02 1.331e-09 - 5.320e+02 4.810e-04 - 5.330e+02 1.169e-09 - 5.340e+02 4.827e-04 - 5.350e+02 1.171e-09 - 5.360e+02 4.843e-04 - 5.375e+02 1.179e-09 - 5.390e+02 4.869e-04 - 5.400e+02 1.167e-09 - 5.410e+02 4.886e-04 - 5.420e+02 1.172e-09 - 5.430e+02 4.902e-04 - 5.445e+02 1.206e-09 - 5.460e+02 4.928e-04 - 5.470e+02 1.091e-09 - 5.480e+02 4.944e-04 - 5.490e+02 1.166e-09 - 5.500e+02 4.961e-04 - 5.515e+02 1.254e-09 - 5.530e+02 4.988e-04 - 5.540e+02 1.050e-09 - 5.550e+02 5.003e-04 - 5.560e+02 1.041e-09 - 5.570e+02 5.018e-04 - 5.585e+02 1.120e-09 - 5.600e+02 5.042e-04 - 5.610e+02 1.005e-09 - 5.620e+02 5.056e-04 - 5.630e+02 1.024e-09 - 5.640e+02 5.071e-04 - 5.655e+02 1.119e-09 - 5.670e+02 5.095e-04 - 5.680e+02 1.079e-09 - 5.690e+02 5.110e-04 - 5.700e+02 1.054e-09 - 5.710e+02 5.125e-04 - 5.725e+02 1.122e-09 - 5.740e+02 5.150e-04 - 5.750e+02 1.084e-09 - 5.760e+02 5.165e-04 - 5.770e+02 1.061e-09 - 5.780e+02 5.180e-04 - 5.795e+02 1.030e-09 - 5.810e+02 5.203e-04 - 5.820e+02 1.070e-09 - 5.830e+02 5.218e-04 - 5.840e+02 1.113e-09 - 5.850e+02 5.234e-04 - 5.865e+02 1.062e-09 - 5.880e+02 5.257e-04 - 5.890e+02 9.930e-10 - 5.900e+02 5.271e-04 - 5.910e+02 1.031e-09 - 5.920e+02 5.286e-04 - 5.935e+02 1.057e-09 - 5.950e+02 5.308e-04 - 5.960e+02 1.051e-09 - 5.970e+02 5.323e-04 - 5.980e+02 1.070e-09 - 5.990e+02 5.339e-04 - 6.005e+02 1.064e-09 - 6.020e+02 5.362e-04 - 6.030e+02 9.560e-10 - 6.040e+02 5.375e-04 - 6.050e+02 9.860e-10 - 6.060e+02 5.390e-04 - 6.075e+02 1.062e-09 - 6.090e+02 5.412e-04 - 6.100e+02 1.000e-09 - 6.110e+02 5.427e-04 - 6.120e+02 1.043e-09 - 6.130e+02 5.442e-04 - 6.145e+02 0.000e+00 - 6.160e+02 5.442e-04 - 6.170e+02 1.055e-09 - 6.180e+02 5.457e-04 - 6.190e+02 9.937e-10 - 6.200e+02 5.471e-04 - 6.215e+02 1.033e-09 - 6.230e+02 5.493e-04 - 6.240e+02 9.149e-10 - 6.250e+02 5.507e-04 - 6.260e+02 8.856e-10 - 6.270e+02 5.519e-04 - 6.285e+02 9.521e-10 - 6.300e+02 5.540e-04 - 6.310e+02 9.365e-10 - 6.320e+02 5.553e-04 - 6.330e+02 9.442e-10 - 6.340e+02 5.567e-04 - 6.355e+02 9.758e-10 - 6.370e+02 5.588e-04 - 6.380e+02 8.835e-10 - 6.390e+02 5.600e-04 - 6.400e+02 9.135e-10 - 6.410e+02 5.613e-04 - 6.425e+02 9.707e-10 - 6.440e+02 5.634e-04 - 6.450e+02 8.445e-10 - 6.460e+02 5.646e-04 - 6.470e+02 9.198e-10 - 6.480e+02 5.660e-04 - 6.495e+02 9.103e-10 - 6.510e+02 5.679e-04 - 6.520e+02 8.444e-10 - 6.530e+02 5.691e-04 - 6.540e+02 8.346e-10 - 6.551e+02 5.703e-04 - 6.565e+02 9.148e-10 - 6.580e+02 5.723e-04 - 6.591e+02 7.726e-10 - 6.602e+02 5.735e-04 - 6.612e+02 8.116e-10 - 6.622e+02 5.747e-04 - 6.636e+02 9.800e-10 - 6.650e+02 5.766e-04 - 6.661e+02 8.068e-10 - 6.671e+02 5.778e-04 - 6.681e+02 8.225e-10 - 6.690e+02 5.790e-04 - 6.705e+02 8.851e-10 - 6.720e+02 5.809e-04 - 6.730e+02 8.040e-10 - 6.740e+02 5.820e-04 - 6.750e+02 8.312e-10 - 6.760e+02 5.832e-04 - 6.775e+02 8.791e-10 - 6.790e+02 5.851e-04 - 6.800e+02 7.942e-10 - 6.810e+02 5.862e-04 - 6.820e+02 7.623e-10 - 6.830e+02 5.873e-04 - 6.845e+02 8.425e-10 - 6.860e+02 5.891e-04 - 6.870e+02 7.929e-10 - 6.880e+02 5.903e-04 - 6.890e+02 0.000e+00 - 6.900e+02 5.903e-04 - 6.915e+02 9.958e-10 - 6.930e+02 5.924e-04 - 6.940e+02 8.249e-10 - 6.950e+02 5.936e-04 - 6.960e+02 7.915e-10 - 6.970e+02 5.947e-04 - 6.985e+02 8.024e-10 - 7.000e+02 5.965e-04 - 7.010e+02 5.139e-10 - 7.020e+02 5.972e-04 - 7.030e+02 7.998e-10 - 7.040e+02 5.983e-04 - 7.055e+02 9.042e-10 - 7.070e+02 6.003e-04 - 7.080e+02 7.971e-10 - 7.090e+02 6.014e-04 - 7.100e+02 7.183e-11 - 7.110e+02 6.015e-04 - 7.125e+02 9.089e-10 - 7.140e+02 6.035e-04 - 7.148e+02 9.950e-10 - 7.157e+02 6.047e-04 - 7.167e+02 8.417e-10 - 7.177e+02 6.059e-04 - 7.192e+02 9.130e-10 - 7.207e+02 6.078e-04 - 7.219e+02 5.306e-11 - 7.231e+02 6.079e-04 - 7.240e+02 9.362e-10 - 7.250e+02 6.092e-04 - 7.265e+02 8.503e-10 - 7.280e+02 6.110e-04 - 7.290e+02 7.859e-10 - 7.300e+02 6.122e-04 - 7.310e+02 7.782e-10 - 7.320e+02 6.133e-04 - 7.335e+02 8.173e-10 - 7.350e+02 6.150e-04 - 7.360e+02 7.887e-10 - 7.370e+02 6.162e-04 - 7.380e+02 6.973e-12 - 7.390e+02 6.162e-04 - 7.405e+02 7.788e-11 - 7.421e+02 6.164e-04 - 7.430e+02 1.005e-09 - 7.440e+02 6.177e-04 - 7.451e+02 7.844e-10 - 7.462e+02 6.190e-04 - 7.481e+02 7.687e-10 - 7.500e+02 6.211e-04 - 7.515e+02 7.647e-10 - 7.530e+02 6.227e-04 - 7.545e+02 7.792e-10 - 7.560e+02 6.244e-04 - 7.570e+02 7.566e-10 - 7.580e+02 6.255e-04 - 7.590e+02 7.818e-10 - 7.600e+02 6.266e-04 - 7.615e+02 7.940e-10 - 7.630e+02 6.283e-04 - 7.640e+02 7.573e-10 - 7.650e+02 6.294e-04 - 7.660e+02 7.782e-10 - 7.670e+02 6.305e-04 - 7.685e+02 7.647e-10 - 7.700e+02 6.321e-04 - 7.710e+02 7.413e-10 - 7.720e+02 6.332e-04 - 7.730e+02 7.231e-10 - 7.740e+02 6.342e-04 - 7.756e+02 7.029e-10 - 7.772e+02 6.359e-04 - 7.781e+02 7.520e-10 - 7.790e+02 6.368e-04 - 7.800e+02 6.869e-10 - 7.810e+02 6.378e-04 - 7.825e+02 7.461e-10 - 7.840e+02 6.394e-04 - 7.850e+02 6.975e-10 - 7.860e+02 6.404e-04 - 7.870e+02 6.722e-10 - 7.880e+02 6.414e-04 - 7.895e+02 7.363e-10 - 7.910e+02 6.430e-04 - 7.920e+02 6.839e-10 - 7.930e+02 6.439e-04 - 7.940e+02 6.736e-10 - 7.950e+02 6.449e-04 - 7.965e+02 7.220e-10 - 7.980e+02 6.465e-04 - 7.990e+02 7.064e-10 - 8.000e+02 6.475e-04 - 8.010e+02 7.008e-10 - 8.020e+02 6.485e-04 - 8.035e+02 7.271e-10 - 8.050e+02 6.500e-04 - 8.060e+02 6.708e-10 - 8.070e+02 6.510e-04 - 8.080e+02 6.771e-10 - 8.090e+02 6.520e-04 - 8.105e+02 7.076e-10 - 8.120e+02 6.535e-04 - 8.135e+02 5.253e-10 - 8.150e+02 6.546e-04 - 8.155e+02 6.667e-10 - 8.160e+02 6.551e-04 - 8.175e+02 6.992e-10 - 8.190e+02 6.566e-04 - 8.200e+02 6.831e-10 - 8.210e+02 6.576e-04 - 8.220e+02 6.753e-10 - 8.230e+02 6.586e-04 - 8.245e+02 6.592e-10 - 8.260e+02 6.600e-04 - 8.280e+02 4.072e-10 - 8.300e+02 6.611e-04 - 8.315e+02 6.773e-10 - 8.330e+02 6.626e-04 - 8.340e+02 6.395e-10 - 8.350e+02 6.635e-04 - 8.360e+02 6.457e-10 - 8.370e+02 6.644e-04 - 8.385e+02 6.736e-10 - 8.400e+02 6.659e-04 - 8.410e+02 6.422e-10 - 8.420e+02 6.668e-04 - 8.430e+02 6.227e-10 - 8.440e+02 6.677e-04 - 8.455e+02 6.350e-10 - 8.470e+02 6.691e-04 - 8.480e+02 6.283e-10 - 8.490e+02 6.700e-04 - 8.500e+02 3.626e-10 - 8.510e+02 6.705e-04 - 8.525e+02 5.025e-10 - 8.540e+02 6.716e-04 - 8.550e+02 5.990e-10 - 8.560e+02 6.724e-04 - 8.570e+02 5.774e-10 - 8.580e+02 6.733e-04 - 8.595e+02 5.927e-10 - 8.610e+02 6.745e-04 - 8.620e+02 5.934e-10 - 8.630e+02 6.754e-04 - 8.640e+02 5.676e-10 - 8.650e+02 6.762e-04 - 8.665e+02 5.997e-10 - 8.680e+02 6.775e-04 - 8.690e+02 5.518e-10 - 8.701e+02 6.783e-04 - 8.710e+02 5.791e-10 - 8.720e+02 6.791e-04 - 8.735e+02 5.713e-10 - 8.750e+02 6.803e-04 - 8.760e+02 6.918e-10 - 8.770e+02 6.813e-04 - 8.780e+02 7.001e-10 - 8.790e+02 6.823e-04 - 8.805e+02 5.806e-10 - 8.820e+02 6.836e-04 - 8.830e+02 5.455e-10 - 8.840e+02 6.844e-04 - 8.850e+02 5.472e-10 - 8.860e+02 6.851e-04 - 8.875e+02 5.444e-10 - 8.890e+02 6.863e-04 - 8.900e+02 5.251e-10 - 8.910e+02 6.871e-04 - 8.920e+02 5.418e-10 - 8.930e+02 6.878e-04 - 8.945e+02 5.286e-10 - 8.960e+02 6.890e-04 - 8.970e+02 5.265e-10 - 8.980e+02 6.897e-04 - 8.990e+02 5.300e-10 - 9.000e+02 6.905e-04 - 9.015e+02 5.255e-10 - 9.030e+02 6.916e-04 - 9.040e+02 5.251e-10 - 9.050e+02 6.924e-04 - 9.060e+02 5.251e-10 - 9.070e+02 6.932e-04 - 9.085e+02 5.402e-10 - 9.100e+02 6.943e-04 - 9.110e+02 5.279e-10 - 9.120e+02 6.951e-04 - 9.130e+02 5.000e-10 - 9.140e+02 6.958e-04 - 9.155e+02 5.272e-10 - 9.170e+02 6.969e-04 - 9.180e+02 5.098e-10 - 9.190e+02 6.977e-04 - 9.200e+02 4.784e-10 - 9.210e+02 6.983e-04 - 9.225e+02 4.932e-10 - 9.240e+02 6.994e-04 - 9.250e+02 4.846e-10 - 9.260e+02 7.001e-04 - 9.270e+02 4.728e-10 - 9.280e+02 7.008e-04 - 9.295e+02 4.993e-10 - 9.310e+02 7.018e-04 - 9.320e+02 4.867e-10 - 9.330e+02 7.025e-04 - 9.340e+02 4.916e-10 - 9.350e+02 7.033e-04 - 9.365e+02 4.960e-10 - 9.380e+02 7.043e-04 - 9.390e+02 4.937e-10 - 9.400e+02 7.050e-04 - 9.410e+02 4.923e-10 - 9.420e+02 7.057e-04 +Days A_Cs Flux +symbol_size 2 +y_axis 2 1 + 2.000e+00 0.000e+00 + 3.000e+00 0.000e+00 + 4.000e+00 0.000e+00 + 5.000e+00 0.000e+00 + 7.000e+00 0.000e+00 + 8.000e+00 0.000e+00 + 9.000e+00 0.000e+00 + 1.000e+01 0.000e+00 + 1.100e+01 0.000e+00 + 1.250e+01 0.000e+00 + 1.399e+01 0.000e+00 + 1.500e+01 0.000e+00 + 1.600e+01 0.000e+00 + 1.700e+01 0.000e+00 + 1.800e+01 0.000e+00 + 1.949e+01 0.000e+00 + 2.099e+01 0.000e+00 + 2.199e+01 0.000e+00 + 2.299e+01 0.000e+00 + 2.399e+01 0.000e+00 + 2.500e+01 0.000e+00 + 2.649e+01 0.000e+00 + 2.799e+01 0.000e+00 + 2.899e+01 0.000e+00 + 3.000e+01 0.000e+00 + 3.100e+01 0.000e+00 + 3.200e+01 0.000e+00 + 3.300e+01 0.000e+00 + 3.500e+01 0.000e+00 + 3.600e+01 0.000e+00 + 3.700e+01 0.000e+00 + 3.800e+01 0.000e+00 + 3.900e+01 0.000e+00 + 4.000e+01 0.000e+00 + 4.200e+01 0.000e+00 + 4.300e+01 0.000e+00 + 4.400e+01 0.000e+00 + 4.500e+01 0.000e+00 + 4.600e+01 0.000e+00 + 4.700e+01 0.000e+00 + 4.900e+01 0.000e+00 + 5.000e+01 0.000e+00 + 5.100e+01 0.000e+00 + 5.200e+01 0.000e+00 + 5.300e+01 0.000e+00 + 5.449e+01 0.000e+00 + 5.599e+01 0.000e+00 + 5.699e+01 4.178e-13 + 5.799e+01 6.002e-10 + 5.899e+01 1.257e-12 + 5.999e+01 2.403e-09 + 6.150e+01 7.776e-12 + 6.300e+01 1.917e-08 + 6.400e+01 1.823e-11 + 6.500e+01 4.531e-08 + 6.600e+01 3.015e-11 + 6.700e+01 8.856e-08 + 6.850e+01 4.542e-11 + 7.000e+01 1.863e-07 + 7.100e+01 6.332e-11 + 7.200e+01 2.771e-07 + 7.300e+01 7.770e-11 + 7.400e+01 3.885e-07 + 7.500e+01 8.712e-11 + 7.700e+01 5.759e-07 + 7.800e+01 1.173e-10 + 7.900e+01 7.438e-07 + 8.000e+01 1.484e-10 + 8.100e+01 9.569e-07 + 8.200e+01 1.399e-10 + 8.400e+01 1.258e-06 + 8.500e+01 1.893e-10 + 8.600e+01 1.529e-06 + 8.700e+01 1.928e-10 + 8.800e+01 1.806e-06 + 8.950e+01 1.838e-10 + 9.100e+01 2.201e-06 + 9.200e+01 2.335e-10 + 9.300e+01 2.536e-06 + 9.400e+01 2.716e-10 + 9.500e+01 2.925e-06 + 9.650e+01 2.367e-10 + 9.800e+01 3.435e-06 + 9.900e+01 2.993e-10 + 1.000e+02 3.864e-06 + 1.010e+02 3.404e-10 + 1.020e+02 4.352e-06 + 1.035e+02 9.918e-10 + 1.050e+02 6.485e-06 + 1.060e+02 9.313e-10 + 1.070e+02 7.821e-06 + 1.080e+02 9.768e-10 + 1.090e+02 9.222e-06 + 1.100e+02 8.721e-10 + 1.120e+02 1.110e-05 + 1.130e+02 1.065e-09 + 1.140e+02 1.262e-05 + 1.150e+02 1.127e-09 + 1.160e+02 1.424e-05 + 1.170e+02 1.297e-09 + 1.190e+02 1.703e-05 + 1.200e+02 1.211e-09 + 1.210e+02 1.877e-05 + 1.220e+02 1.222e-09 + 1.230e+02 2.052e-05 + 1.240e+02 1.360e-09 + 1.260e+02 2.345e-05 + 1.270e+02 1.286e-09 + 1.280e+02 2.529e-05 + 1.290e+02 1.275e-09 + 1.300e+02 2.712e-05 + 1.310e+02 1.295e-09 + 1.330e+02 2.990e-05 + 1.340e+02 1.378e-09 + 1.350e+02 3.188e-05 + 1.360e+02 1.293e-09 + 1.370e+02 3.373e-05 + 1.380e+02 1.494e-09 + 1.400e+02 3.695e-05 + 1.410e+02 1.388e-09 + 1.420e+02 3.894e-05 + 1.430e+02 1.393e-09 + 1.440e+02 4.094e-05 + 1.450e+02 1.531e-09 + 1.470e+02 4.423e-05 + 1.480e+02 1.412e-09 + 1.490e+02 4.626e-05 + 1.500e+02 1.420e-09 + 1.510e+02 4.829e-05 + 1.520e+02 1.610e-09 + 1.540e+02 5.176e-05 + 1.550e+02 1.468e-09 + 1.560e+02 5.386e-05 + 1.570e+02 1.504e-09 + 1.580e+02 5.602e-05 + 1.595e+02 1.641e-09 + 1.610e+02 5.955e-05 + 1.620e+02 1.493e-09 + 1.630e+02 6.169e-05 + 1.640e+02 1.551e-09 + 1.650e+02 6.391e-05 + 1.660e+02 1.693e-09 + 1.680e+02 6.755e-05 + 1.690e+02 1.600e-09 + 1.700e+02 6.985e-05 + 1.710e+02 1.587e-09 + 1.720e+02 7.212e-05 + 1.735e+02 1.735e-09 + 1.750e+02 7.591e-05 + 1.760e+02 1.784e-09 + 1.770e+02 7.847e-05 + 1.780e+02 1.648e-09 + 1.790e+02 8.083e-05 + 1.805e+02 1.785e-09 + 1.820e+02 8.467e-05 + 1.830e+02 1.657e-09 + 1.840e+02 8.704e-05 + 1.850e+02 1.688e-09 + 1.860e+02 8.947e-05 + 1.875e+02 1.813e-09 + 1.890e+02 9.337e-05 + 1.900e+02 1.723e-09 + 1.910e+02 9.584e-05 + 1.920e+02 1.689e-09 + 1.930e+02 9.826e-05 + 1.945e+02 1.794e-09 + 1.960e+02 1.021e-04 + 1.970e+02 1.589e-09 + 1.980e+02 1.044e-04 + 1.990e+02 1.637e-09 + 2.000e+02 1.067e-04 + 2.015e+02 1.743e-09 + 2.030e+02 1.105e-04 + 2.040e+02 1.658e-09 + 2.050e+02 1.129e-04 + 2.060e+02 1.630e-09 + 2.070e+02 1.152e-04 + 2.085e+02 1.760e-09 + 2.100e+02 1.190e-04 + 2.110e+02 1.646e-09 + 2.120e+02 1.214e-04 + 2.130e+02 1.664e-09 + 2.140e+02 1.237e-04 + 2.155e+02 1.807e-09 + 2.170e+02 1.276e-04 + 2.180e+02 1.663e-09 + 2.190e+02 1.300e-04 + 2.200e+02 1.704e-09 + 2.210e+02 1.325e-04 + 2.225e+02 1.812e-09 + 2.240e+02 1.364e-04 + 2.250e+02 1.684e-09 + 2.260e+02 1.388e-04 + 2.270e+02 1.665e-09 + 2.280e+02 1.412e-04 + 2.295e+02 1.799e-09 + 2.310e+02 1.450e-04 + 2.320e+02 1.855e-09 + 2.330e+02 1.477e-04 + 2.360e+02 1.180e-09 + 2.390e+02 1.528e-04 + 2.405e+02 1.816e-09 + 2.420e+02 1.567e-04 + 2.435e+02 1.905e-09 + 2.450e+02 1.608e-04 + 2.460e+02 2.171e-09 + 2.470e+02 1.639e-04 + 2.480e+02 1.713e-09 + 2.490e+02 1.663e-04 + 2.505e+02 1.429e-09 + 2.520e+02 1.694e-04 + 2.525e+02 1.177e-09 + 2.530e+02 1.703e-04 + 2.535e+02 1.942e-09 + 2.540e+02 1.716e-04 + 2.550e+02 1.746e-09 + 2.560e+02 1.741e-04 + 2.575e+02 1.849e-09 + 2.590e+02 1.781e-04 + 2.600e+02 1.716e-09 + 2.610e+02 1.806e-04 + 2.620e+02 1.669e-09 + 2.630e+02 1.830e-04 + 2.645e+02 1.796e-09 + 2.660e+02 1.868e-04 + 2.670e+02 1.688e-09 + 2.680e+02 1.893e-04 + 2.690e+02 1.691e-09 + 2.700e+02 1.917e-04 + 2.715e+02 1.815e-09 + 2.730e+02 1.956e-04 + 2.740e+02 1.819e-09 + 2.750e+02 1.982e-04 + 2.760e+02 1.735e-09 + 2.770e+02 2.007e-04 + 2.785e+02 1.745e-09 + 2.800e+02 2.044e-04 + 2.810e+02 1.734e-09 + 2.820e+02 2.069e-04 + 2.830e+02 1.714e-09 + 2.840e+02 2.094e-04 + 2.855e+02 1.816e-09 + 2.870e+02 2.133e-04 + 2.880e+02 1.756e-09 + 2.890e+02 2.158e-04 + 2.900e+02 1.788e-09 + 2.910e+02 2.184e-04 + 2.925e+02 1.787e-09 + 2.940e+02 2.222e-04 + 2.950e+02 1.721e-09 + 2.960e+02 2.247e-04 + 2.970e+02 1.704e-09 + 2.980e+02 2.271e-04 + 2.995e+02 1.832e-09 + 3.010e+02 2.311e-04 + 3.020e+02 1.722e-09 + 3.030e+02 2.335e-04 + 3.040e+02 1.740e-09 + 3.050e+02 2.360e-04 + 3.065e+02 1.768e-09 + 3.080e+02 2.398e-04 + 3.090e+02 1.734e-09 + 3.100e+02 2.423e-04 + 3.110e+02 1.699e-09 + 3.120e+02 2.448e-04 + 3.135e+02 1.833e-09 + 3.150e+02 2.487e-04 + 3.160e+02 1.741e-09 + 3.170e+02 2.512e-04 + 3.180e+02 1.688e-09 + 3.190e+02 2.536e-04 + 3.205e+02 1.768e-09 + 3.220e+02 2.574e-04 + 3.230e+02 1.724e-09 + 3.240e+02 2.599e-04 + 3.250e+02 1.685e-09 + 3.260e+02 2.623e-04 + 3.275e+02 1.841e-09 + 3.290e+02 2.663e-04 + 3.300e+02 1.637e-09 + 3.310e+02 2.686e-04 + 3.320e+02 1.633e-09 + 3.330e+02 2.710e-04 + 3.345e+02 1.840e-09 + 3.360e+02 2.749e-04 + 3.370e+02 1.632e-09 + 3.380e+02 2.773e-04 + 3.390e+02 1.668e-09 + 3.400e+02 2.797e-04 + 3.415e+02 1.888e-09 + 3.430e+02 2.837e-04 + 3.440e+02 1.762e-09 + 3.450e+02 2.862e-04 + 3.460e+02 1.672e-09 + 3.470e+02 2.886e-04 + 3.485e+02 1.864e-09 + 3.500e+02 2.927e-04 + 3.510e+02 1.699e-09 + 3.520e+02 2.951e-04 + 3.530e+02 1.677e-09 + 3.540e+02 2.975e-04 + 3.555e+02 1.713e-09 + 3.570e+02 3.012e-04 + 3.580e+02 1.656e-09 + 3.590e+02 3.036e-04 + 3.600e+02 1.674e-09 + 3.610e+02 3.060e-04 + 3.625e+02 1.840e-09 + 3.640e+02 3.099e-04 + 3.650e+02 1.646e-09 + 3.660e+02 3.123e-04 + 3.670e+02 1.639e-09 + 3.680e+02 3.146e-04 + 3.695e+02 1.801e-09 + 3.710e+02 3.185e-04 + 3.720e+02 1.588e-09 + 3.730e+02 3.208e-04 + 3.740e+02 1.610e-09 + 3.750e+02 3.231e-04 + 3.765e+02 1.691e-09 + 3.780e+02 3.267e-04 + 3.790e+02 1.549e-09 + 3.800e+02 3.289e-04 + 3.810e+02 1.617e-09 + 3.820e+02 3.313e-04 + 3.835e+02 1.665e-09 + 3.850e+02 3.348e-04 + 3.860e+02 1.480e-09 + 3.870e+02 3.370e-04 + 3.880e+02 1.472e-09 + 3.890e+02 3.391e-04 + 3.905e+02 1.620e-09 + 3.920e+02 3.426e-04 + 3.930e+02 1.591e-09 + 3.940e+02 3.448e-04 + 3.950e+02 1.496e-09 + 3.960e+02 3.470e-04 + 3.975e+02 1.701e-09 + 3.990e+02 3.506e-04 + 4.000e+02 9.268e-10 + 4.010e+02 3.520e-04 + 4.020e+02 1.064e-09 + 4.030e+02 3.535e-04 + 4.045e+02 1.423e-09 + 4.060e+02 3.566e-04 + 4.070e+02 1.580e-09 + 4.080e+02 3.588e-04 + 4.090e+02 1.518e-09 + 4.100e+02 3.610e-04 + 4.115e+02 1.727e-09 + 4.130e+02 3.647e-04 + 4.140e+02 1.572e-09 + 4.150e+02 3.670e-04 + 4.160e+02 1.488e-09 + 4.170e+02 3.691e-04 + 4.185e+02 1.686e-09 + 4.200e+02 3.727e-04 + 4.210e+02 1.577e-09 + 4.220e+02 3.750e-04 + 4.230e+02 1.513e-09 + 4.240e+02 3.772e-04 + 4.255e+02 1.676e-09 + 4.270e+02 3.808e-04 + 4.280e+02 1.639e-09 + 4.290e+02 3.831e-04 + 4.300e+02 1.536e-09 + 4.310e+02 3.853e-04 + 4.325e+02 1.754e-09 + 4.340e+02 3.891e-04 + 4.350e+02 1.552e-09 + 4.360e+02 3.913e-04 + 4.370e+02 1.518e-09 + 4.380e+02 3.935e-04 + 4.395e+02 1.767e-09 + 4.410e+02 3.973e-04 + 4.420e+02 1.602e-09 + 4.430e+02 3.996e-04 + 4.440e+02 1.596e-09 + 4.450e+02 4.019e-04 + 4.465e+02 1.733e-09 + 4.480e+02 4.056e-04 + 4.490e+02 1.639e-09 + 4.500e+02 4.080e-04 + 4.510e+02 1.412e-09 + 4.520e+02 4.100e-04 + 4.535e+02 1.492e-09 + 4.550e+02 4.132e-04 + 4.560e+02 1.353e-09 + 4.570e+02 4.151e-04 + 4.580e+02 1.329e-09 + 4.590e+02 4.170e-04 + 4.605e+02 1.406e-09 + 4.620e+02 4.201e-04 + 4.630e+02 1.280e-09 + 4.640e+02 4.219e-04 + 4.650e+02 1.280e-09 + 4.660e+02 4.237e-04 + 4.675e+02 1.383e-09 + 4.690e+02 4.267e-04 + 4.700e+02 1.284e-09 + 4.710e+02 4.286e-04 + 4.720e+02 1.290e-09 + 4.730e+02 4.304e-04 + 4.745e+02 1.367e-09 + 4.760e+02 4.333e-04 + 4.770e+02 1.236e-09 + 4.780e+02 4.351e-04 + 4.790e+02 1.245e-09 + 4.800e+02 4.369e-04 + 4.815e+02 1.393e-09 + 4.830e+02 4.399e-04 + 4.840e+02 1.293e-09 + 4.850e+02 4.418e-04 + 4.860e+02 1.296e-09 + 4.870e+02 4.436e-04 + 4.885e+02 1.393e-09 + 4.900e+02 4.466e-04 + 4.910e+02 1.236e-09 + 4.920e+02 4.484e-04 + 4.930e+02 9.177e-10 + 4.940e+02 4.497e-04 + 4.955e+02 1.403e-09 + 4.970e+02 4.527e-04 + 4.980e+02 1.211e-09 + 4.990e+02 4.545e-04 + 5.000e+02 1.200e-09 + 5.010e+02 4.562e-04 + 5.026e+02 1.309e-09 + 5.041e+02 4.591e-04 + 5.051e+02 1.184e-09 + 5.061e+02 4.607e-04 + 5.071e+02 1.150e-09 + 5.081e+02 4.624e-04 + 5.097e+02 1.225e-09 + 5.113e+02 4.652e-04 + 5.122e+02 1.232e-09 + 5.131e+02 4.668e-04 + 5.141e+02 1.190e-09 + 5.151e+02 4.685e-04 + 5.166e+02 1.276e-09 + 5.180e+02 4.712e-04 + 5.190e+02 1.121e-09 + 5.201e+02 4.728e-04 + 5.210e+02 1.143e-09 + 5.220e+02 4.744e-04 + 5.235e+02 0.000e+00 + 5.250e+02 4.744e-04 + 5.260e+02 1.331e-09 + 5.270e+02 4.763e-04 + 5.280e+02 1.246e-09 + 5.290e+02 4.781e-04 + 5.305e+02 1.331e-09 + 5.320e+02 4.810e-04 + 5.330e+02 1.169e-09 + 5.340e+02 4.827e-04 + 5.350e+02 1.171e-09 + 5.360e+02 4.843e-04 + 5.375e+02 1.179e-09 + 5.390e+02 4.869e-04 + 5.400e+02 1.167e-09 + 5.410e+02 4.886e-04 + 5.420e+02 1.172e-09 + 5.430e+02 4.902e-04 + 5.445e+02 1.206e-09 + 5.460e+02 4.928e-04 + 5.470e+02 1.091e-09 + 5.480e+02 4.944e-04 + 5.490e+02 1.166e-09 + 5.500e+02 4.961e-04 + 5.515e+02 1.254e-09 + 5.530e+02 4.988e-04 + 5.540e+02 1.050e-09 + 5.550e+02 5.003e-04 + 5.560e+02 1.041e-09 + 5.570e+02 5.018e-04 + 5.585e+02 1.120e-09 + 5.600e+02 5.042e-04 + 5.610e+02 1.005e-09 + 5.620e+02 5.056e-04 + 5.630e+02 1.024e-09 + 5.640e+02 5.071e-04 + 5.655e+02 1.119e-09 + 5.670e+02 5.095e-04 + 5.680e+02 1.079e-09 + 5.690e+02 5.110e-04 + 5.700e+02 1.054e-09 + 5.710e+02 5.125e-04 + 5.725e+02 1.122e-09 + 5.740e+02 5.150e-04 + 5.750e+02 1.084e-09 + 5.760e+02 5.165e-04 + 5.770e+02 1.061e-09 + 5.780e+02 5.180e-04 + 5.795e+02 1.030e-09 + 5.810e+02 5.203e-04 + 5.820e+02 1.070e-09 + 5.830e+02 5.218e-04 + 5.840e+02 1.113e-09 + 5.850e+02 5.234e-04 + 5.865e+02 1.062e-09 + 5.880e+02 5.257e-04 + 5.890e+02 9.930e-10 + 5.900e+02 5.271e-04 + 5.910e+02 1.031e-09 + 5.920e+02 5.286e-04 + 5.935e+02 1.057e-09 + 5.950e+02 5.308e-04 + 5.960e+02 1.051e-09 + 5.970e+02 5.323e-04 + 5.980e+02 1.070e-09 + 5.990e+02 5.339e-04 + 6.005e+02 1.064e-09 + 6.020e+02 5.362e-04 + 6.030e+02 9.560e-10 + 6.040e+02 5.375e-04 + 6.050e+02 9.860e-10 + 6.060e+02 5.390e-04 + 6.075e+02 1.062e-09 + 6.090e+02 5.412e-04 + 6.100e+02 1.000e-09 + 6.110e+02 5.427e-04 + 6.120e+02 1.043e-09 + 6.130e+02 5.442e-04 + 6.145e+02 0.000e+00 + 6.160e+02 5.442e-04 + 6.170e+02 1.055e-09 + 6.180e+02 5.457e-04 + 6.190e+02 9.937e-10 + 6.200e+02 5.471e-04 + 6.215e+02 1.033e-09 + 6.230e+02 5.493e-04 + 6.240e+02 9.149e-10 + 6.250e+02 5.507e-04 + 6.260e+02 8.856e-10 + 6.270e+02 5.519e-04 + 6.285e+02 9.521e-10 + 6.300e+02 5.540e-04 + 6.310e+02 9.365e-10 + 6.320e+02 5.553e-04 + 6.330e+02 9.442e-10 + 6.340e+02 5.567e-04 + 6.355e+02 9.758e-10 + 6.370e+02 5.588e-04 + 6.380e+02 8.835e-10 + 6.390e+02 5.600e-04 + 6.400e+02 9.135e-10 + 6.410e+02 5.613e-04 + 6.425e+02 9.707e-10 + 6.440e+02 5.634e-04 + 6.450e+02 8.445e-10 + 6.460e+02 5.646e-04 + 6.470e+02 9.198e-10 + 6.480e+02 5.660e-04 + 6.495e+02 9.103e-10 + 6.510e+02 5.679e-04 + 6.520e+02 8.444e-10 + 6.530e+02 5.691e-04 + 6.540e+02 8.346e-10 + 6.551e+02 5.703e-04 + 6.565e+02 9.148e-10 + 6.580e+02 5.723e-04 + 6.591e+02 7.726e-10 + 6.602e+02 5.735e-04 + 6.612e+02 8.116e-10 + 6.622e+02 5.747e-04 + 6.636e+02 9.800e-10 + 6.650e+02 5.766e-04 + 6.661e+02 8.068e-10 + 6.671e+02 5.778e-04 + 6.681e+02 8.225e-10 + 6.690e+02 5.790e-04 + 6.705e+02 8.851e-10 + 6.720e+02 5.809e-04 + 6.730e+02 8.040e-10 + 6.740e+02 5.820e-04 + 6.750e+02 8.312e-10 + 6.760e+02 5.832e-04 + 6.775e+02 8.791e-10 + 6.790e+02 5.851e-04 + 6.800e+02 7.942e-10 + 6.810e+02 5.862e-04 + 6.820e+02 7.623e-10 + 6.830e+02 5.873e-04 + 6.845e+02 8.425e-10 + 6.860e+02 5.891e-04 + 6.870e+02 7.929e-10 + 6.880e+02 5.903e-04 + 6.890e+02 0.000e+00 + 6.900e+02 5.903e-04 + 6.915e+02 9.958e-10 + 6.930e+02 5.924e-04 + 6.940e+02 8.249e-10 + 6.950e+02 5.936e-04 + 6.960e+02 7.915e-10 + 6.970e+02 5.947e-04 + 6.985e+02 8.024e-10 + 7.000e+02 5.965e-04 + 7.010e+02 5.139e-10 + 7.020e+02 5.972e-04 + 7.030e+02 7.998e-10 + 7.040e+02 5.983e-04 + 7.055e+02 9.042e-10 + 7.070e+02 6.003e-04 + 7.080e+02 7.971e-10 + 7.090e+02 6.014e-04 + 7.100e+02 7.183e-11 + 7.110e+02 6.015e-04 + 7.125e+02 9.089e-10 + 7.140e+02 6.035e-04 + 7.148e+02 9.950e-10 + 7.157e+02 6.047e-04 + 7.167e+02 8.417e-10 + 7.177e+02 6.059e-04 + 7.192e+02 9.130e-10 + 7.207e+02 6.078e-04 + 7.219e+02 5.306e-11 + 7.231e+02 6.079e-04 + 7.240e+02 9.362e-10 + 7.250e+02 6.092e-04 + 7.265e+02 8.503e-10 + 7.280e+02 6.110e-04 + 7.290e+02 7.859e-10 + 7.300e+02 6.122e-04 + 7.310e+02 7.782e-10 + 7.320e+02 6.133e-04 + 7.335e+02 8.173e-10 + 7.350e+02 6.150e-04 + 7.360e+02 7.887e-10 + 7.370e+02 6.162e-04 + 7.380e+02 6.973e-12 + 7.390e+02 6.162e-04 + 7.405e+02 7.788e-11 + 7.421e+02 6.164e-04 + 7.430e+02 1.005e-09 + 7.440e+02 6.177e-04 + 7.451e+02 7.844e-10 + 7.462e+02 6.190e-04 + 7.481e+02 7.687e-10 + 7.500e+02 6.211e-04 + 7.515e+02 7.647e-10 + 7.530e+02 6.227e-04 + 7.545e+02 7.792e-10 + 7.560e+02 6.244e-04 + 7.570e+02 7.566e-10 + 7.580e+02 6.255e-04 + 7.590e+02 7.818e-10 + 7.600e+02 6.266e-04 + 7.615e+02 7.940e-10 + 7.630e+02 6.283e-04 + 7.640e+02 7.573e-10 + 7.650e+02 6.294e-04 + 7.660e+02 7.782e-10 + 7.670e+02 6.305e-04 + 7.685e+02 7.647e-10 + 7.700e+02 6.321e-04 + 7.710e+02 7.413e-10 + 7.720e+02 6.332e-04 + 7.730e+02 7.231e-10 + 7.740e+02 6.342e-04 + 7.756e+02 7.029e-10 + 7.772e+02 6.359e-04 + 7.781e+02 7.520e-10 + 7.790e+02 6.368e-04 + 7.800e+02 6.869e-10 + 7.810e+02 6.378e-04 + 7.825e+02 7.461e-10 + 7.840e+02 6.394e-04 + 7.850e+02 6.975e-10 + 7.860e+02 6.404e-04 + 7.870e+02 6.722e-10 + 7.880e+02 6.414e-04 + 7.895e+02 7.363e-10 + 7.910e+02 6.430e-04 + 7.920e+02 6.839e-10 + 7.930e+02 6.439e-04 + 7.940e+02 6.736e-10 + 7.950e+02 6.449e-04 + 7.965e+02 7.220e-10 + 7.980e+02 6.465e-04 + 7.990e+02 7.064e-10 + 8.000e+02 6.475e-04 + 8.010e+02 7.008e-10 + 8.020e+02 6.485e-04 + 8.035e+02 7.271e-10 + 8.050e+02 6.500e-04 + 8.060e+02 6.708e-10 + 8.070e+02 6.510e-04 + 8.080e+02 6.771e-10 + 8.090e+02 6.520e-04 + 8.105e+02 7.076e-10 + 8.120e+02 6.535e-04 + 8.135e+02 5.253e-10 + 8.150e+02 6.546e-04 + 8.155e+02 6.667e-10 + 8.160e+02 6.551e-04 + 8.175e+02 6.992e-10 + 8.190e+02 6.566e-04 + 8.200e+02 6.831e-10 + 8.210e+02 6.576e-04 + 8.220e+02 6.753e-10 + 8.230e+02 6.586e-04 + 8.245e+02 6.592e-10 + 8.260e+02 6.600e-04 + 8.280e+02 4.072e-10 + 8.300e+02 6.611e-04 + 8.315e+02 6.773e-10 + 8.330e+02 6.626e-04 + 8.340e+02 6.395e-10 + 8.350e+02 6.635e-04 + 8.360e+02 6.457e-10 + 8.370e+02 6.644e-04 + 8.385e+02 6.736e-10 + 8.400e+02 6.659e-04 + 8.410e+02 6.422e-10 + 8.420e+02 6.668e-04 + 8.430e+02 6.227e-10 + 8.440e+02 6.677e-04 + 8.455e+02 6.350e-10 + 8.470e+02 6.691e-04 + 8.480e+02 6.283e-10 + 8.490e+02 6.700e-04 + 8.500e+02 3.626e-10 + 8.510e+02 6.705e-04 + 8.525e+02 5.025e-10 + 8.540e+02 6.716e-04 + 8.550e+02 5.990e-10 + 8.560e+02 6.724e-04 + 8.570e+02 5.774e-10 + 8.580e+02 6.733e-04 + 8.595e+02 5.927e-10 + 8.610e+02 6.745e-04 + 8.620e+02 5.934e-10 + 8.630e+02 6.754e-04 + 8.640e+02 5.676e-10 + 8.650e+02 6.762e-04 + 8.665e+02 5.997e-10 + 8.680e+02 6.775e-04 + 8.690e+02 5.518e-10 + 8.701e+02 6.783e-04 + 8.710e+02 5.791e-10 + 8.720e+02 6.791e-04 + 8.735e+02 5.713e-10 + 8.750e+02 6.803e-04 + 8.760e+02 6.918e-10 + 8.770e+02 6.813e-04 + 8.780e+02 7.001e-10 + 8.790e+02 6.823e-04 + 8.805e+02 5.806e-10 + 8.820e+02 6.836e-04 + 8.830e+02 5.455e-10 + 8.840e+02 6.844e-04 + 8.850e+02 5.472e-10 + 8.860e+02 6.851e-04 + 8.875e+02 5.444e-10 + 8.890e+02 6.863e-04 + 8.900e+02 5.251e-10 + 8.910e+02 6.871e-04 + 8.920e+02 5.418e-10 + 8.930e+02 6.878e-04 + 8.945e+02 5.286e-10 + 8.960e+02 6.890e-04 + 8.970e+02 5.265e-10 + 8.980e+02 6.897e-04 + 8.990e+02 5.300e-10 + 9.000e+02 6.905e-04 + 9.015e+02 5.255e-10 + 9.030e+02 6.916e-04 + 9.040e+02 5.251e-10 + 9.050e+02 6.924e-04 + 9.060e+02 5.251e-10 + 9.070e+02 6.932e-04 + 9.085e+02 5.402e-10 + 9.100e+02 6.943e-04 + 9.110e+02 5.279e-10 + 9.120e+02 6.951e-04 + 9.130e+02 5.000e-10 + 9.140e+02 6.958e-04 + 9.155e+02 5.272e-10 + 9.170e+02 6.969e-04 + 9.180e+02 5.098e-10 + 9.190e+02 6.977e-04 + 9.200e+02 4.784e-10 + 9.210e+02 6.983e-04 + 9.225e+02 4.932e-10 + 9.240e+02 6.994e-04 + 9.250e+02 4.846e-10 + 9.260e+02 7.001e-04 + 9.270e+02 4.728e-10 + 9.280e+02 7.008e-04 + 9.295e+02 4.993e-10 + 9.310e+02 7.018e-04 + 9.320e+02 4.867e-10 + 9.330e+02 7.025e-04 + 9.340e+02 4.916e-10 + 9.350e+02 7.033e-04 + 9.365e+02 4.960e-10 + 9.380e+02 7.043e-04 + 9.390e+02 4.937e-10 + 9.400e+02 7.050e-04 + 9.410e+02 4.923e-10 + 9.420e+02 7.057e-04 diff --git a/ex21_Na_tr_rad.tsv b/ex21_Na_tr_rad.tsv index 8b61883a..b8afd90b 100644 --- a/ex21_Na_tr_rad.tsv +++ b/ex21_Na_tr_rad.tsv @@ -1,85 +1,85 @@ -Days A_22Na Flux -y_axis 2 1 - 0.000e+00 0.000e+00 - 5.000e-01 2.775e-20 - 1.000e+00 1.990e-17 - 1.500e+00 5.969e-18 - 2.000e+00 4.300e-15 - 2.500e+00 3.793e-17 - 3.000e+00 3.150e-14 - 3.500e+00 9.832e-17 - 4.000e+00 1.020e-13 - 4.500e+00 1.548e-16 - 5.000e+00 2.130e-13 - 5.480e+00 2.048e-16 - 5.960e+00 3.540e-13 - 6.480e+00 2.347e-16 - 7.000e+00 5.290e-13 - 7.500e+00 2.747e-16 - 8.000e+00 7.260e-13 - 8.500e+00 3.068e-16 - 9.000e+00 9.460e-13 - 9.500e+00 3.124e-16 - 1.000e+01 1.170e-12 - 1.050e+01 3.347e-16 - 1.100e+01 1.410e-12 - 1.150e+01 3.487e-16 - 1.200e+01 1.660e-12 - 1.250e+01 3.626e-16 - 1.300e+01 1.920e-12 - 1.350e+01 3.626e-16 - 1.400e+01 2.180e-12 - 1.450e+01 3.626e-16 - 1.500e+01 2.440e-12 - 1.550e+01 3.766e-16 - 1.600e+01 2.710e-12 - 1.650e+01 3.766e-16 - 1.700e+01 2.980e-12 - 1.751e+01 3.314e-16 - 1.801e+01 3.220e-12 - 1.851e+01 4.085e-16 - 1.900e+01 3.510e-12 - 1.950e+01 3.905e-16 - 2.000e+01 3.790e-12 - 2.050e+01 3.905e-16 - 2.100e+01 4.070e-12 - 2.150e+01 3.905e-16 - 2.200e+01 4.350e-12 - 2.250e+01 3.905e-16 - 2.300e+01 4.630e-12 - 2.351e+01 3.866e-16 - 2.401e+01 4.910e-12 - 2.451e+01 3.487e-16 - 2.501e+01 5.160e-12 - 2.551e+01 4.226e-16 - 2.600e+01 5.460e-12 - 2.650e+01 3.766e-16 - 2.700e+01 5.730e-12 - 2.750e+01 3.905e-16 - 2.800e+01 6.010e-12 - 2.850e+01 3.766e-16 - 2.900e+01 6.280e-12 - 2.950e+01 3.766e-16 - 3.000e+01 6.550e-12 - 3.050e+01 3.766e-16 - 3.100e+01 6.820e-12 - 3.150e+01 3.766e-16 - 3.200e+01 7.090e-12 - 3.250e+01 3.347e-16 - 3.300e+01 7.330e-12 - 3.350e+01 4.045e-16 - 3.400e+01 7.620e-12 - 3.450e+01 3.766e-16 - 3.500e+01 7.890e-12 - 3.550e+01 3.766e-16 - 3.600e+01 8.160e-12 - 3.650e+01 3.766e-16 - 3.700e+01 8.430e-12 - 3.750e+01 3.766e-16 - 3.800e+01 8.700e-12 - 3.850e+01 3.766e-16 - 3.900e+01 8.970e-12 - 3.950e+01 3.766e-16 - 4.000e+01 9.240e-12 - 4.050e+01 3.626e-16 - 4.100e+01 9.500e-12 +Days A_22Na Flux +y_axis 2 1 + 0.000e+00 0.000e+00 + 5.000e-01 2.775e-20 + 1.000e+00 1.990e-17 + 1.500e+00 5.969e-18 + 2.000e+00 4.300e-15 + 2.500e+00 3.793e-17 + 3.000e+00 3.150e-14 + 3.500e+00 9.832e-17 + 4.000e+00 1.020e-13 + 4.500e+00 1.548e-16 + 5.000e+00 2.130e-13 + 5.480e+00 2.048e-16 + 5.960e+00 3.540e-13 + 6.480e+00 2.347e-16 + 7.000e+00 5.290e-13 + 7.500e+00 2.747e-16 + 8.000e+00 7.260e-13 + 8.500e+00 3.068e-16 + 9.000e+00 9.460e-13 + 9.500e+00 3.124e-16 + 1.000e+01 1.170e-12 + 1.050e+01 3.347e-16 + 1.100e+01 1.410e-12 + 1.150e+01 3.487e-16 + 1.200e+01 1.660e-12 + 1.250e+01 3.626e-16 + 1.300e+01 1.920e-12 + 1.350e+01 3.626e-16 + 1.400e+01 2.180e-12 + 1.450e+01 3.626e-16 + 1.500e+01 2.440e-12 + 1.550e+01 3.766e-16 + 1.600e+01 2.710e-12 + 1.650e+01 3.766e-16 + 1.700e+01 2.980e-12 + 1.751e+01 3.314e-16 + 1.801e+01 3.220e-12 + 1.851e+01 4.085e-16 + 1.900e+01 3.510e-12 + 1.950e+01 3.905e-16 + 2.000e+01 3.790e-12 + 2.050e+01 3.905e-16 + 2.100e+01 4.070e-12 + 2.150e+01 3.905e-16 + 2.200e+01 4.350e-12 + 2.250e+01 3.905e-16 + 2.300e+01 4.630e-12 + 2.351e+01 3.866e-16 + 2.401e+01 4.910e-12 + 2.451e+01 3.487e-16 + 2.501e+01 5.160e-12 + 2.551e+01 4.226e-16 + 2.600e+01 5.460e-12 + 2.650e+01 3.766e-16 + 2.700e+01 5.730e-12 + 2.750e+01 3.905e-16 + 2.800e+01 6.010e-12 + 2.850e+01 3.766e-16 + 2.900e+01 6.280e-12 + 2.950e+01 3.766e-16 + 3.000e+01 6.550e-12 + 3.050e+01 3.766e-16 + 3.100e+01 6.820e-12 + 3.150e+01 3.766e-16 + 3.200e+01 7.090e-12 + 3.250e+01 3.347e-16 + 3.300e+01 7.330e-12 + 3.350e+01 4.045e-16 + 3.400e+01 7.620e-12 + 3.450e+01 3.766e-16 + 3.500e+01 7.890e-12 + 3.550e+01 3.766e-16 + 3.600e+01 8.160e-12 + 3.650e+01 3.766e-16 + 3.700e+01 8.430e-12 + 3.750e+01 3.766e-16 + 3.800e+01 8.700e-12 + 3.850e+01 3.766e-16 + 3.900e+01 8.970e-12 + 3.950e+01 3.766e-16 + 4.000e+01 9.240e-12 + 4.050e+01 3.626e-16 + 4.100e+01 9.500e-12 diff --git a/ex22.out b/ex22.out index 59687df3..f5e62278 100644 --- a/ex22.out +++ b/ex22.out @@ -71,16 +71,15 @@ Initial solution 1. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89002 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.007e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.217e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 Iterations = 0 @@ -90,7 +89,7 @@ Initial solution 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 @@ -161,16 +160,15 @@ H2O(g) -1.50 3.143e-02 1.000 0.000e+00 1.285e-03 1.285e-03 pH = 7.000 Charge balance pe = 11.047 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99700 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99700 Volume (L) = 1.00299 + Viscosity (mPa s) = 0.89004 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.006e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.217e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 0.03 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 @@ -181,7 +179,7 @@ H2O(g) -1.50 3.143e-02 1.000 0.000e+00 1.285e-03 1.285e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 @@ -245,52 +243,53 @@ H2O(g) -1.45 3.586e-02 0.878 1.285e-03 1.587e-03 3.014e-04 ----------------------------Description of solution---------------------------- pH = 3.368 Charge balance - pe = 14.672 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 171 - Density (g/cm³) = 1.00156 + pe = 14.674 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 171 + Density (g/cm³) = 1.00156 Volume (L) = 1.01670 + Viscosity (mPa s) = 0.89000 Activity of water = 0.993 Ionic strength (mol/kgw) = 4.384e-04 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 4.161e-01 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 13.23 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 Total H = 1.110093e+02 - Total O = 5.633686e+01 + Total O = 5.633688e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 4.384e-04 4.284e-04 -3.358 -3.368 -0.010 0.00 OH- 2.430e-11 2.372e-11 -10.614 -10.625 -0.010 -4.07 H2O 5.551e+01 9.930e-01 1.744 -0.003 0.000 18.06 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.320 -120.320 0.000 35.47 + CH4 0.000e+00 0.000e+00 -120.338 -120.338 0.000 35.47 C(4) 4.161e-01 CO2 4.095e-01 4.096e-01 -0.388 -0.388 0.000 34.43 (CO2)2 3.079e-03 3.079e-03 -2.512 -2.512 0.000 68.85 - HCO3- 4.384e-04 4.282e-04 -3.358 -3.368 -0.010 24.68 - CO3-2 5.231e-11 4.758e-11 -10.281 -10.323 -0.041 -5.20 -H(0) 1.160e-39 - H2 5.802e-40 5.803e-40 -39.236 -39.236 0.000 28.60 -O(0) 2.379e-14 - O2 1.190e-14 1.190e-14 -13.925 -13.925 0.000 30.38 + HCO3- 4.384e-04 4.282e-04 -3.358 -3.368 -0.010 24.55 + CO3-2 5.227e-11 4.755e-11 -10.282 -10.323 -0.041 -4.00 +H(0) 1.149e-39 + H2 5.743e-40 5.743e-40 -39.241 -39.241 0.000 28.60 +O(0) 2.429e-14 + O2 1.214e-14 1.214e-14 -13.916 -13.916 0.000 30.38 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 13 atm) - CH4(g) -117.51 -120.32 -2.81 CH4 + CH4(g) -117.53 -120.34 -2.81 CH4 CO2(g) 1.09 -0.39 -1.48 CO2 Pressure 13.2 atm, phi 0.928 H2(g) -36.13 -39.24 -3.11 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878 - O2(g) -11.03 -13.92 -2.90 O2 + O2(g) -11.02 -13.92 -2.90 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -326,64 +325,65 @@ Total pressure: 25.84 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.41 2.580e+01 0.862 5.839e-01 1.250e+00 6.656e-01 +CO2(g) 1.41 2.580e+01 0.862 5.839e-01 1.249e+00 6.656e-01 H2O(g) -1.38 4.125e-02 0.766 1.587e-03 1.998e-03 4.108e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.505e-01 7.505e-01 + C 7.506e-01 7.505e-01 ----------------------------Description of solution---------------------------- pH = 3.241 Charge balance - pe = 14.782 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 230 - Density (g/cm³) = 1.00523 + pe = 14.739 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 231 + Density (g/cm³) = 1.00523 Volume (L) = 1.02762 + Viscosity (mPa s) = 0.88987 Activity of water = 0.987 - Ionic strength (mol/kgw) = 5.901e-04 + Ionic strength (mol/kgw) = 5.902e-04 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 7.505e-01 - Temperature (°C) = 25.00 + Total CO2 (mol/kg) = 7.506e-01 + Temperature (°C) = 25.00 Pressure (atm) = 25.84 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.110084e+02 - Total O = 5.700522e+01 + Total O = 5.700527e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.901e-04 5.746e-04 -3.229 -3.241 -0.012 0.00 - OH- 1.829e-11 1.779e-11 -10.738 -10.750 -0.012 -4.02 + H+ 5.902e-04 5.747e-04 -3.229 -3.241 -0.012 0.00 + OH- 1.828e-11 1.779e-11 -10.738 -10.750 -0.012 -4.02 H2O 5.551e+01 9.874e-01 1.744 -0.006 0.000 18.05 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.930 -119.930 0.000 35.49 -C(4) 7.505e-01 - CO2 7.304e-01 7.305e-01 -0.136 -0.136 0.000 34.42 + CH4 0.000e+00 0.000e+00 -119.592 -119.592 0.000 35.49 +C(4) 7.506e-01 + CO2 7.304e-01 7.304e-01 -0.136 -0.136 0.000 34.42 (CO2)2 9.792e-03 9.794e-03 -2.009 -2.009 0.000 68.84 - HCO3- 5.901e-04 5.742e-04 -3.229 -3.241 -0.012 24.70 - CO3-2 5.388e-11 4.830e-11 -10.269 -10.316 -0.047 -5.07 -H(0) 1.241e-39 - H2 6.204e-40 6.205e-40 -39.207 -39.207 0.000 28.59 -O(0) 2.004e-14 - O2 1.002e-14 1.002e-14 -13.999 -13.999 0.000 30.36 + HCO3- 5.902e-04 5.742e-04 -3.229 -3.241 -0.012 24.57 + CO3-2 5.381e-11 4.824e-11 -10.269 -10.317 -0.047 -3.87 +H(0) 1.508e-39 + H2 7.538e-40 7.539e-40 -39.123 -39.123 0.000 28.59 +O(0) 1.357e-14 + O2 6.786e-15 6.787e-15 -14.168 -14.168 0.000 30.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 26 atm) - CH4(g) -117.11 -119.93 -2.82 CH4 + CH4(g) -116.77 -119.59 -2.82 CH4 CO2(g) 1.35 -0.14 -1.48 CO2 Pressure 25.8 atm, phi 0.862 - H2(g) -36.09 -39.21 -3.11 H2 + H2(g) -36.01 -39.12 -3.11 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766 - O2(g) -11.09 -14.00 -2.91 O2 + O2(g) -11.26 -14.17 -2.91 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -419,8 +419,8 @@ Total pressure: 37.31 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.57 3.727e+01 0.803 1.250e+00 1.998e+00 7.486e-01 -H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.570e-04 +CO2(g) 1.57 3.726e+01 0.803 1.249e+00 1.998e+00 7.486e-01 +H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.569e-04 -----------------------------Solution composition------------------------------ @@ -431,52 +431,53 @@ H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.570e-04 ----------------------------Description of solution---------------------------- pH = 3.178 Charge balance - pe = 14.823 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 267 - Density (g/cm³) = 1.00802 + pe = 2.399 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 267 + Density (g/cm³) = 1.00802 Volume (L) = 1.03574 + Viscosity (mPa s) = 0.88974 Activity of water = 0.983 Ionic strength (mol/kgw) = 6.833e-04 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.002e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 37.31 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 + Iterations = 37 Total H = 1.110073e+02 - Total O = 5.750738e+01 + Total O = 5.750746e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.833e-04 6.641e-04 -3.165 -3.178 -0.012 0.00 + H+ 6.833e-04 6.642e-04 -3.165 -3.178 -0.012 0.00 OH- 1.595e-11 1.548e-11 -10.797 -10.810 -0.013 -3.98 H2O 5.551e+01 9.832e-01 1.744 -0.007 0.000 18.04 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.641 -119.641 0.000 35.51 +C(-4) 5.646e-21 + CH4 5.646e-21 5.647e-21 -20.248 -20.248 0.000 35.51 C(4) 1.002e+00 - CO2 9.669e-01 9.671e-01 -0.015 -0.015 0.000 34.42 + CO2 9.669e-01 9.670e-01 -0.015 -0.015 0.000 34.42 (CO2)2 1.716e-02 1.717e-02 -1.765 -1.765 0.000 68.83 - HCO3- 6.833e-04 6.636e-04 -3.165 -3.178 -0.013 24.71 - CO3-2 5.505e-11 4.897e-11 -10.259 -10.310 -0.051 -4.96 -H(0) 1.351e-39 - H2 6.754e-40 6.755e-40 -39.170 -39.170 0.000 28.59 -O(0) 1.636e-14 - O2 8.182e-15 8.183e-15 -14.087 -14.087 0.000 30.35 + HCO3- 6.833e-04 6.636e-04 -3.165 -3.178 -0.013 24.59 + CO3-2 5.495e-11 4.887e-11 -10.260 -10.311 -0.051 -3.76 +H(0) 9.525e-15 + H2 4.763e-15 4.763e-15 -14.322 -14.322 0.000 28.59 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.784 -63.784 0.000 30.35 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 37 atm) - CH4(g) -116.82 -119.64 -2.82 CH4 + CH4(g) -17.42 -20.25 -2.82 CH4 CO2(g) 1.48 -0.01 -1.49 CO2 Pressure 37.3 atm, phi 0.803 - H2(g) -36.05 -39.17 -3.12 H2 + H2(g) -11.20 -14.32 -3.12 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.666 - O2(g) -11.18 -14.09 -2.91 O2 + O2(g) -60.87 -63.78 -2.91 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -506,14 +507,14 @@ Reaction 1. Total pressure: 47.10 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.54e-01 liters/mole - P * Vm / RT: 0.68100 (Compressibility Factor Z) + P * Vm / RT: 0.68101 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.67 4.704e+01 0.753 1.998e+00 2.823e+00 8.252e-01 -H2O(g) -1.26 5.499e-02 0.580 2.555e-03 3.300e-03 7.456e-04 +H2O(g) -1.26 5.498e-02 0.580 2.555e-03 3.300e-03 7.455e-04 -----------------------------Solution composition------------------------------ @@ -524,52 +525,53 @@ H2O(g) -1.26 5.499e-02 0.580 2.555e-03 3.300e-03 7.456e-04 ----------------------------Description of solution---------------------------- pH = 3.142 Charge balance - pe = 14.932 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 290 - Density (g/cm³) = 1.01002 - Volume (L) = 1.04129 + pe = 2.323 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 290 + Density (g/cm³) = 1.01002 + Volume (L) = 1.04130 + Viscosity (mPa s) = 0.88964 Activity of water = 0.980 - Ionic strength (mol/kgw) = 7.422e-04 + Ionic strength (mol/kgw) = 7.423e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.177e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 47.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.110058e+02 - Total O = 5.785615e+01 + Total O = 5.785627e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.422e-04 7.206e-04 -3.129 -3.142 -0.013 0.00 + H+ 7.423e-04 7.207e-04 -3.129 -3.142 -0.013 0.00 OH- 1.480e-11 1.435e-11 -10.830 -10.843 -0.013 -3.94 H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.03 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.164 -120.163 0.000 35.52 +C(-4) 5.128e-20 + CH4 5.128e-20 5.129e-20 -19.290 -19.290 0.000 35.52 C(4) 1.177e+00 CO2 1.129e+00 1.129e+00 0.053 0.053 0.000 34.41 (CO2)2 2.341e-02 2.341e-02 -1.631 -1.631 0.000 68.82 - HCO3- 7.422e-04 7.200e-04 -3.129 -3.143 -0.013 24.72 - CO3-2 5.596e-11 4.954e-11 -10.252 -10.305 -0.053 -4.87 -H(0) 9.533e-40 - H2 4.767e-40 4.767e-40 -39.322 -39.322 0.000 28.58 -O(0) 3.200e-14 - O2 1.600e-14 1.600e-14 -13.796 -13.796 0.000 30.33 + HCO3- 7.423e-04 7.201e-04 -3.129 -3.143 -0.013 24.61 + CO3-2 5.582e-11 4.942e-11 -10.253 -10.306 -0.053 -3.66 +H(0) 1.576e-14 + H2 7.881e-15 7.882e-15 -14.103 -14.103 0.000 28.58 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.233 -64.233 0.000 30.33 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 47 atm) - CH4(g) -117.33 -120.16 -2.83 CH4 + CH4(g) -16.46 -19.29 -2.83 CH4 CO2(g) 1.55 0.05 -1.50 CO2 Pressure 47.0 atm, phi 0.753 - H2(g) -36.20 -39.32 -3.12 H2 + H2(g) -10.98 -14.10 -3.12 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.580 - O2(g) -10.88 -13.80 -2.92 O2 + O2(g) -61.32 -64.23 -2.92 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -599,14 +601,14 @@ Reaction 1. Total pressure: 54.79 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.69e-01 liters/mole - P * Vm / RT: 0.60259 (Compressibility Factor Z) + P * Vm / RT: 0.60260 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.74 5.473e+01 0.713 2.823e+00 3.712e+00 8.887e-01 -H2O(g) -1.20 6.307e-02 0.507 3.300e-03 4.278e-03 9.776e-04 +H2O(g) -1.20 6.307e-02 0.507 3.300e-03 4.278e-03 9.775e-04 -----------------------------Solution composition------------------------------ @@ -617,52 +619,53 @@ H2O(g) -1.20 6.307e-02 0.507 3.300e-03 4.278e-03 9.776e-04 ----------------------------Description of solution---------------------------- pH = 3.122 Charge balance - pe = 14.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 304 - Density (g/cm³) = 1.01134 - Volume (L) = 1.04475 + pe = 2.189 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 304 + Density (g/cm³) = 1.01134 + Volume (L) = 1.04476 + Viscosity (mPa s) = 0.88955 Activity of water = 0.979 - Ionic strength (mol/kgw) = 7.783e-04 + Ionic strength (mol/kgw) = 7.784e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.288e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 54.79 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110039e+02 - Total O = 5.807770e+01 + Total O = 5.807783e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.783e-04 7.552e-04 -3.109 -3.122 -0.013 0.00 - OH- 1.421e-11 1.376e-11 -10.848 -10.861 -0.014 -3.91 + H+ 7.784e-04 7.553e-04 -3.109 -3.122 -0.013 0.00 + OH- 1.420e-11 1.376e-11 -10.848 -10.861 -0.014 -3.91 H2O 5.551e+01 9.786e-01 1.744 -0.009 0.000 18.03 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.170 -120.170 0.000 35.53 +C(-4) 9.496e-19 + CH4 9.496e-19 9.498e-19 -18.022 -18.022 0.000 35.53 C(4) 1.288e+00 CO2 1.232e+00 1.232e+00 0.090 0.091 0.000 34.41 (CO2)2 2.784e-02 2.785e-02 -1.555 -1.555 0.000 68.82 - HCO3- 7.783e-04 7.545e-04 -3.109 -3.122 -0.014 24.73 - CO3-2 5.663e-11 4.999e-11 -10.247 -10.301 -0.054 -4.79 -H(0) 9.229e-40 - H2 4.615e-40 4.615e-40 -39.336 -39.336 0.000 28.58 -O(0) 3.347e-14 - O2 1.673e-14 1.674e-14 -13.776 -13.776 0.000 30.32 + HCO3- 7.784e-04 7.546e-04 -3.109 -3.122 -0.014 24.62 + CO3-2 5.646e-11 4.985e-11 -10.248 -10.302 -0.054 -3.59 +H(0) 3.177e-14 + H2 1.589e-14 1.589e-14 -13.799 -13.799 0.000 28.58 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.850 -64.850 0.000 30.32 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 55 atm) - CH4(g) -117.33 -120.17 -2.84 CH4 + CH4(g) -15.19 -18.02 -2.84 CH4 CO2(g) 1.59 0.09 -1.50 CO2 Pressure 54.7 atm, phi 0.713 - H2(g) -36.21 -39.34 -3.13 H2 + H2(g) -10.67 -13.80 -3.13 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.507 - O2(g) -10.86 -13.78 -2.92 O2 + O2(g) -61.93 -64.85 -2.92 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -710,52 +713,53 @@ H2O(g) -1.15 7.157e-02 0.448 4.278e-03 5.528e-03 1.251e-03 ----------------------------Description of solution---------------------------- pH = 3.111 Charge balance - pe = 14.963 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 312 - Density (g/cm³) = 1.01214 + pe = 2.270 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 313 + Density (g/cm³) = 1.01215 Volume (L) = 1.04668 + Viscosity (mPa s) = 0.88949 Activity of water = 0.978 - Ionic strength (mol/kgw) = 7.989e-04 + Ionic strength (mol/kgw) = 7.990e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.352e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 60.25 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.110014e+02 - Total O = 5.820410e+01 + Total O = 5.820425e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.989e-04 7.749e-04 -3.098 -3.111 -0.013 0.00 + H+ 7.990e-04 7.750e-04 -3.097 -3.111 -0.013 0.00 OH- 1.390e-11 1.346e-11 -10.857 -10.871 -0.014 -3.89 H2O 5.551e+01 9.775e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.109 -120.109 0.000 35.54 +C(-4) 2.711e-19 + CH4 2.711e-19 2.712e-19 -18.567 -18.567 0.000 35.54 C(4) 1.352e+00 CO2 1.290e+00 1.290e+00 0.111 0.111 0.000 34.40 (CO2)2 3.055e-02 3.055e-02 -1.515 -1.515 0.000 68.81 - HCO3- 7.989e-04 7.741e-04 -3.098 -3.111 -0.014 24.74 - CO3-2 5.708e-11 5.032e-11 -10.244 -10.298 -0.055 -4.74 -H(0) 9.402e-40 - H2 4.701e-40 4.702e-40 -39.328 -39.328 0.000 28.58 -O(0) 3.181e-14 - O2 1.591e-14 1.591e-14 -13.798 -13.798 0.000 30.31 + HCO3- 7.990e-04 7.742e-04 -3.097 -3.111 -0.014 24.62 + CO3-2 5.690e-11 5.016e-11 -10.245 -10.300 -0.055 -3.54 +H(0) 2.285e-14 + H2 1.142e-14 1.143e-14 -13.942 -13.942 0.000 28.58 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.570 -64.570 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 60 atm) - CH4(g) -117.27 -120.11 -2.84 CH4 + CH4(g) -15.73 -18.57 -2.84 CH4 CO2(g) 1.62 0.11 -1.50 CO2 Pressure 60.2 atm, phi 0.685 - H2(g) -36.20 -39.33 -3.13 H2 + H2(g) -10.81 -13.94 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.448 - O2(g) -10.87 -13.80 -2.92 O2 + O2(g) -61.65 -64.57 -2.92 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -785,70 +789,71 @@ Reaction 1. Total pressure: 63.57 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.78e-01 liters/mole - P * Vm / RT: 0.46201 (Compressibility Factor Z) + P * Vm / RT: 0.46202 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.80 6.349e+01 0.667 4.648e+00 5.617e+00 9.684e-01 -H2O(g) -1.10 8.014e-02 0.401 5.528e-03 7.090e-03 1.561e-03 +H2O(g) -1.10 8.014e-02 0.401 5.528e-03 7.089e-03 1.561e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.383e+00 1.383e+00 + C 1.384e+00 1.383e+00 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance - pe = 14.952 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 316 - Density (g/cm³) = 1.01257 + pe = 2.328 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 317 + Density (g/cm³) = 1.01257 Volume (L) = 1.04759 + Viscosity (mPa s) = 0.88945 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.092e-04 + Ionic strength (mol/kgw) = 8.094e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.383e+00 - Temperature (°C) = 25.00 + Total CO2 (mol/kg) = 1.384e+00 + Temperature (°C) = 25.00 Pressure (atm) = 63.57 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 Total H = 1.109983e+02 - Total O = 5.826571e+01 + Total O = 5.826587e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.092e-04 7.848e-04 -3.092 -3.105 -0.013 0.00 + H+ 8.094e-04 7.849e-04 -3.092 -3.105 -0.013 0.00 OH- 1.376e-11 1.333e-11 -10.861 -10.875 -0.014 -3.88 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.968 -119.968 0.000 35.54 -C(4) 1.383e+00 +C(-4) 1.054e-19 + CH4 1.054e-19 1.055e-19 -18.977 -18.977 0.000 35.54 +C(4) 1.384e+00 CO2 1.319e+00 1.319e+00 0.120 0.120 0.000 34.40 (CO2)2 3.193e-02 3.194e-02 -1.496 -1.496 0.000 68.81 - HCO3- 8.092e-04 7.840e-04 -3.092 -3.106 -0.014 24.74 - CO3-2 5.735e-11 5.052e-11 -10.241 -10.297 -0.055 -4.71 -H(0) 1.011e-39 - H2 5.055e-40 5.056e-40 -39.296 -39.296 0.000 28.58 -O(0) 2.729e-14 - O2 1.364e-14 1.365e-14 -13.865 -13.865 0.000 30.31 + HCO3- 8.094e-04 7.841e-04 -3.092 -3.106 -0.014 24.63 + CO3-2 5.715e-11 5.035e-11 -10.243 -10.298 -0.055 -3.51 +H(0) 1.789e-14 + H2 8.945e-15 8.947e-15 -14.048 -14.048 0.000 28.58 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.361 -64.361 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 64 atm) - CH4(g) -117.13 -119.97 -2.84 CH4 + CH4(g) -16.14 -18.98 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 63.5 atm, phi 0.667 - H2(g) -36.16 -39.30 -3.13 H2 + H2(g) -10.92 -14.05 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.401 - O2(g) -10.94 -13.87 -2.93 O2 + O2(g) -61.43 -64.36 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -878,14 +883,14 @@ Reaction 1. Total pressure: 65.04 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.51e-01 liters/mole - P * Vm / RT: 0.40193 (Compressibility Factor Z) + P * Vm / RT: 0.40194 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.81 6.495e+01 0.658 5.617e+00 6.605e+00 9.885e-01 -H2O(g) -1.05 8.845e-02 0.364 7.090e-03 8.995e-03 1.905e-03 +H2O(g) -1.05 8.845e-02 0.364 7.089e-03 8.995e-03 1.905e-03 -----------------------------Solution composition------------------------------ @@ -896,52 +901,53 @@ H2O(g) -1.05 8.845e-02 0.364 7.090e-03 8.995e-03 1.905e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 14.979 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 318 - Density (g/cm³) = 1.01273 + pe = 2.504 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 318 + Density (g/cm³) = 1.01273 Volume (L) = 1.04788 + Viscosity (mPa s) = 0.88943 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.131e-04 + Ionic strength (mol/kgw) = 8.132e-04 Mass of water (kg) = 9.998e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.395e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 65.04 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 40 Total H = 1.109944e+02 - Total O = 5.828682e+01 + Total O = 5.828699e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.131e-04 7.885e-04 -3.090 -3.103 -0.013 0.00 - OH- 1.372e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 + H+ 8.132e-04 7.886e-04 -3.090 -3.103 -0.013 0.00 + OH- 1.371e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.169 -120.169 0.000 35.54 +C(-4) 4.274e-21 + CH4 4.274e-21 4.275e-21 -20.369 -20.369 0.000 35.54 C(4) 1.395e+00 CO2 1.329e+00 1.330e+00 0.124 0.124 0.000 34.40 (CO2)2 3.244e-02 3.245e-02 -1.489 -1.489 0.000 68.81 - HCO3- 8.131e-04 7.877e-04 -3.090 -3.104 -0.014 24.74 - CO3-2 5.746e-11 5.060e-11 -10.241 -10.296 -0.055 -4.70 -H(0) 8.981e-40 - H2 4.490e-40 4.491e-40 -39.348 -39.348 0.000 28.58 -O(0) 3.447e-14 - O2 1.723e-14 1.724e-14 -13.764 -13.764 0.000 30.31 + HCO3- 8.132e-04 7.878e-04 -3.090 -3.104 -0.014 24.63 + CO3-2 5.727e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49 +H(0) 8.001e-15 + H2 4.001e-15 4.001e-15 -14.398 -14.398 0.000 28.58 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.663 -63.663 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.33 -120.17 -2.84 CH4 + CH4(g) -17.53 -20.37 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.658 - H2(g) -36.21 -39.35 -3.13 H2 + H2(g) -11.26 -14.40 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.364 - O2(g) -10.84 -13.76 -2.93 O2 + O2(g) -60.74 -63.66 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -989,52 +995,53 @@ H2O(g) -1.02 9.646e-02 0.334 8.995e-03 1.127e-02 2.272e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 15.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 318 - Density (g/cm³) = 1.01275 + pe = 2.558 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 318 + Density (g/cm³) = 1.01275 Volume (L) = 1.04787 + Viscosity (mPa s) = 0.88943 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.135e-04 + Ionic strength (mol/kgw) = 8.136e-04 Mass of water (kg) = 9.998e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.396e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 65.20 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 44 + Iterations = 39 Total H = 1.109899e+02 - Total O = 5.828652e+01 + Total O = 5.828669e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.135e-04 7.888e-04 -3.090 -3.103 -0.013 0.00 + H+ 8.136e-04 7.889e-04 -3.090 -3.103 -0.013 0.00 OH- 1.371e-11 1.327e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.330 -120.330 0.000 35.54 +C(-4) 1.609e-21 + CH4 1.609e-21 1.610e-21 -20.793 -20.793 0.000 35.54 C(4) 1.396e+00 CO2 1.330e+00 1.331e+00 0.124 0.124 0.000 34.40 (CO2)2 3.249e-02 3.250e-02 -1.488 -1.488 0.000 68.81 - HCO3- 8.135e-04 7.880e-04 -3.090 -3.103 -0.014 24.74 - CO3-2 5.747e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 -H(0) 8.179e-40 - H2 4.090e-40 4.090e-40 -39.388 -39.388 0.000 28.58 -O(0) 4.154e-14 - O2 2.077e-14 2.077e-14 -13.683 -13.683 0.000 30.31 + HCO3- 8.136e-04 7.881e-04 -3.090 -3.103 -0.014 24.63 + CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 +H(0) 6.266e-15 + H2 3.133e-15 3.134e-15 -14.504 -14.504 0.000 28.58 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.451 -63.451 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.49 -120.33 -2.84 CH4 + CH4(g) -17.95 -20.79 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 - H2(g) -36.25 -39.39 -3.13 H2 + H2(g) -11.37 -14.50 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.334 - O2(g) -10.76 -13.68 -2.93 O2 + O2(g) -60.52 -63.45 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1071,7 +1078,7 @@ Total pressure: 65.19 atmospheres (Peng-Robinson calculation) Component log P P phi Initial Final Delta CO2(g) 1.81 6.508e+01 0.657 7.604e+00 8.605e+00 1.001e+00 -H2O(g) -0.98 1.051e-01 0.306 1.127e-02 1.390e-02 2.628e-03 +H2O(g) -0.98 1.051e-01 0.306 1.127e-02 1.389e-02 2.628e-03 -----------------------------Solution composition------------------------------ @@ -1082,52 +1089,53 @@ H2O(g) -0.98 1.051e-01 0.306 1.127e-02 1.390e-02 2.628e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 15.010 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 318 - Density (g/cm³) = 1.01274 + pe = 14.740 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 318 + Density (g/cm³) = 1.01275 Volume (L) = 1.04780 + Viscosity (mPa s) = 0.88943 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.133e-04 + Ionic strength (mol/kgw) = 8.134e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.396e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 65.19 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 43 + Iterations = 56 Total H = 1.109846e+02 - Total O = 5.828263e+01 + Total O = 5.828280e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.133e-04 7.887e-04 -3.090 -3.103 -0.013 0.00 + H+ 8.134e-04 7.888e-04 -3.090 -3.103 -0.013 0.00 OH- 1.371e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.413 -120.413 0.000 35.54 + CH4 0.000e+00 0.000e+00 -118.250 -118.250 0.000 35.54 C(4) 1.396e+00 CO2 1.330e+00 1.330e+00 0.124 0.124 0.000 34.40 (CO2)2 3.246e-02 3.247e-02 -1.489 -1.489 0.000 68.81 - HCO3- 8.133e-04 7.879e-04 -3.090 -3.104 -0.014 24.74 - CO3-2 5.747e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 -H(0) 7.801e-40 - H2 3.900e-40 3.901e-40 -39.409 -39.409 0.000 28.58 -O(0) 4.567e-14 - O2 2.283e-14 2.284e-14 -13.641 -13.641 0.000 30.31 + HCO3- 8.134e-04 7.880e-04 -3.090 -3.103 -0.014 24.63 + CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 +H(0) 2.709e-39 + H2 1.355e-39 1.355e-39 -38.868 -38.868 0.000 28.58 +O(0) 3.786e-15 + O2 1.893e-15 1.893e-15 -14.723 -14.723 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.57 -120.41 -2.84 CH4 + CH4(g) -115.41 -118.25 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 - H2(g) -36.28 -39.41 -3.13 H2 + H2(g) -35.73 -38.87 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306 - O2(g) -10.71 -13.64 -2.93 O2 + O2(g) -11.80 -14.72 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1164,7 +1172,7 @@ Total pressure: 65.17 atmospheres (Peng-Robinson calculation) Component log P P phi Initial Final Delta CO2(g) 1.81 6.506e+01 0.657 8.605e+00 9.606e+00 1.001e+00 -H2O(g) -0.94 1.145e-01 0.281 1.390e-02 1.691e-02 3.018e-03 +H2O(g) -0.94 1.145e-01 0.281 1.389e-02 1.691e-02 3.018e-03 -----------------------------Solution composition------------------------------ @@ -1175,52 +1183,53 @@ H2O(g) -0.94 1.145e-01 0.281 1.390e-02 1.691e-02 3.018e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 15.030 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 317 - Density (g/cm³) = 1.01273 - Volume (L) = 1.04769 + pe = 14.912 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 318 + Density (g/cm³) = 1.01273 + Volume (L) = 1.04770 + Viscosity (mPa s) = 0.88943 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.129e-04 + Ionic strength (mol/kgw) = 8.130e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.394e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 65.17 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 46 Total H = 1.109786e+02 - Total O = 5.827670e+01 + Total O = 5.827687e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.129e-04 7.883e-04 -3.090 -3.103 -0.013 0.00 + H+ 8.130e-04 7.884e-04 -3.090 -3.103 -0.013 0.00 OH- 1.372e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.573 -120.573 0.000 35.54 + CH4 0.000e+00 0.000e+00 -119.630 -119.630 0.000 35.54 C(4) 1.394e+00 CO2 1.329e+00 1.329e+00 0.123 0.123 0.000 34.40 (CO2)2 3.240e-02 3.241e-02 -1.489 -1.489 0.000 68.81 - HCO3- 8.129e-04 7.875e-04 -3.090 -3.104 -0.014 24.74 - CO3-2 5.747e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 -H(0) 7.117e-40 - H2 3.558e-40 3.559e-40 -39.449 -39.449 0.000 28.58 -O(0) 5.487e-14 - O2 2.743e-14 2.744e-14 -13.562 -13.562 0.000 30.31 + HCO3- 8.130e-04 7.876e-04 -3.090 -3.104 -0.014 24.63 + CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 +H(0) 1.224e-39 + H2 6.122e-40 6.123e-40 -39.213 -39.213 0.000 28.58 +O(0) 1.854e-14 + O2 9.269e-15 9.271e-15 -14.033 -14.033 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.73 -120.57 -2.84 CH4 + CH4(g) -116.79 -119.63 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 - H2(g) -36.32 -39.45 -3.13 H2 + H2(g) -36.08 -39.21 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.281 - O2(g) -10.63 -13.56 -2.93 O2 + O2(g) -11.11 -14.03 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1268,52 +1277,53 @@ H2O(g) -0.90 1.248e-01 0.258 1.691e-02 2.036e-02 3.449e-03 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance - pe = 15.015 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 317 - Density (g/cm³) = 1.01271 + pe = 14.963 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 318 + Density (g/cm³) = 1.01271 Volume (L) = 1.04756 + Viscosity (mPa s) = 0.88943 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.124e-04 + Ionic strength (mol/kgw) = 8.125e-04 Mass of water (kg) = 9.996e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.392e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 65.15 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 46 Total H = 1.109717e+02 - Total O = 5.826897e+01 + Total O = 5.826914e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.124e-04 7.877e-04 -3.090 -3.104 -0.013 0.00 + H+ 8.125e-04 7.878e-04 -3.090 -3.104 -0.013 0.00 OH- 1.373e-11 1.329e-11 -10.862 -10.876 -0.014 -3.87 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.462 -120.461 0.000 35.54 + CH4 0.000e+00 0.000e+00 -120.042 -120.042 0.000 35.54 C(4) 1.392e+00 CO2 1.327e+00 1.327e+00 0.123 0.123 0.000 34.40 (CO2)2 3.231e-02 3.232e-02 -1.491 -1.491 0.000 68.81 - HCO3- 8.124e-04 7.870e-04 -3.090 -3.104 -0.014 24.74 - CO3-2 5.747e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 -H(0) 7.590e-40 - H2 3.795e-40 3.796e-40 -39.421 -39.421 0.000 28.58 -O(0) 4.824e-14 - O2 2.412e-14 2.413e-14 -13.618 -13.618 0.000 30.31 + HCO3- 8.125e-04 7.871e-04 -3.090 -3.104 -0.014 24.63 + CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 +H(0) 9.664e-40 + H2 4.832e-40 4.833e-40 -39.316 -39.316 0.000 28.58 +O(0) 2.976e-14 + O2 1.488e-14 1.488e-14 -13.827 -13.827 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.62 -120.46 -2.84 CH4 + CH4(g) -117.20 -120.04 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.656 - H2(g) -36.29 -39.42 -3.13 H2 + H2(g) -36.18 -39.32 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.258 - O2(g) -10.69 -13.62 -2.93 O2 + O2(g) -10.90 -13.83 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1361,52 +1371,53 @@ H2O(g) -0.87 1.359e-01 0.237 2.036e-02 2.428e-02 3.919e-03 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance - pe = 15.017 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 317 - Density (g/cm³) = 1.01269 - Volume (L) = 1.04740 + pe = 14.958 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 318 + Density (g/cm³) = 1.01269 + Volume (L) = 1.04741 + Viscosity (mPa s) = 0.88943 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.117e-04 + Ionic strength (mol/kgw) = 8.118e-04 Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.390e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 65.14 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 45 Total H = 1.109639e+02 - Total O = 5.826007e+01 + Total O = 5.826024e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.117e-04 7.871e-04 -3.091 -3.104 -0.013 0.00 + H+ 8.118e-04 7.872e-04 -3.091 -3.104 -0.013 0.00 OH- 1.374e-11 1.330e-11 -10.862 -10.876 -0.014 -3.87 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.480 -120.480 0.000 35.54 + CH4 0.000e+00 0.000e+00 -120.006 -120.006 0.000 35.54 C(4) 1.390e+00 - CO2 1.324e+00 1.325e+00 0.122 0.122 0.000 34.40 + CO2 1.325e+00 1.325e+00 0.122 0.122 0.000 34.40 (CO2)2 3.221e-02 3.221e-02 -1.492 -1.492 0.000 68.81 - HCO3- 8.117e-04 7.863e-04 -3.091 -3.104 -0.014 24.74 - CO3-2 5.746e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 -H(0) 7.512e-40 - H2 3.756e-40 3.757e-40 -39.425 -39.425 0.000 28.58 -O(0) 4.926e-14 - O2 2.463e-14 2.463e-14 -13.609 -13.608 0.000 30.31 + HCO3- 8.118e-04 7.864e-04 -3.091 -3.104 -0.014 24.63 + CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 +H(0) 9.870e-40 + H2 4.935e-40 4.936e-40 -39.307 -39.307 0.000 28.58 +O(0) 2.853e-14 + O2 1.427e-14 1.427e-14 -13.846 -13.846 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.64 -120.48 -2.84 CH4 + CH4(g) -117.16 -120.01 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655 - H2(g) -36.29 -39.43 -3.13 H2 + H2(g) -36.17 -39.31 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.237 - O2(g) -10.68 -13.61 -2.93 O2 + O2(g) -10.92 -13.85 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1454,52 +1465,53 @@ H2O(g) -0.83 1.479e-01 0.218 2.428e-02 2.871e-02 4.427e-03 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance - pe = 15.005 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 317 - Density (g/cm³) = 1.01267 + pe = 14.991 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 317 + Density (g/cm³) = 1.01267 Volume (L) = 1.04724 + Viscosity (mPa s) = 0.88943 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.110e-04 + Ionic strength (mol/kgw) = 8.112e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.387e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 65.12 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 48 Total H = 1.109550e+02 - Total O = 5.825079e+01 + Total O = 5.825096e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.110e-04 7.865e-04 -3.091 -3.104 -0.013 0.00 - OH- 1.375e-11 1.332e-11 -10.862 -10.876 -0.014 -3.87 + H+ 8.112e-04 7.866e-04 -3.091 -3.104 -0.013 0.00 + OH- 1.375e-11 1.331e-11 -10.862 -10.876 -0.014 -3.87 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.387 -120.387 0.000 35.54 + CH4 0.000e+00 0.000e+00 -120.273 -120.273 0.000 35.54 C(4) 1.387e+00 CO2 1.322e+00 1.323e+00 0.121 0.121 0.000 34.40 (CO2)2 3.210e-02 3.211e-02 -1.493 -1.493 0.000 68.81 - HCO3- 8.110e-04 7.857e-04 -3.091 -3.105 -0.014 24.74 - CO3-2 5.746e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 -H(0) 7.931e-40 - H2 3.965e-40 3.966e-40 -39.402 -39.402 0.000 28.58 -O(0) 4.420e-14 - O2 2.210e-14 2.210e-14 -13.656 -13.656 0.000 30.31 + HCO3- 8.112e-04 7.858e-04 -3.091 -3.105 -0.014 24.63 + CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49 +H(0) 8.470e-40 + H2 4.235e-40 4.236e-40 -39.373 -39.373 0.000 28.58 +O(0) 3.876e-14 + O2 1.938e-14 1.938e-14 -13.713 -13.713 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.54 -120.39 -2.84 CH4 + CH4(g) -117.43 -120.27 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655 - H2(g) -36.27 -39.40 -3.13 H2 + H2(g) -36.24 -39.37 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.218 - O2(g) -10.73 -13.66 -2.93 O2 + O2(g) -10.79 -13.71 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1529,7 +1541,7 @@ Reaction 1. Total pressure: 65.10 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.33e-02 liters/mole - P * Vm / RT: 0.19493 (Compressibility Factor Z) + P * Vm / RT: 0.19494 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -1547,52 +1559,53 @@ H2O(g) -0.79 1.606e-01 0.200 2.871e-02 3.368e-02 4.970e-03 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance - pe = 14.969 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 317 - Density (g/cm³) = 1.01265 + pe = 14.960 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 317 + Density (g/cm³) = 1.01265 Volume (L) = 1.04709 + Viscosity (mPa s) = 0.88943 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.105e-04 + Ionic strength (mol/kgw) = 8.106e-04 Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.386e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 65.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 46 Total H = 1.109451e+02 - Total O = 5.824194e+01 + Total O = 5.824211e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.105e-04 7.860e-04 -3.091 -3.105 -0.013 0.00 + H+ 8.106e-04 7.861e-04 -3.091 -3.105 -0.013 0.00 OH- 1.376e-11 1.332e-11 -10.861 -10.875 -0.014 -3.87 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.101 -120.101 0.000 35.54 + CH4 0.000e+00 0.000e+00 -120.031 -120.031 0.000 35.54 C(4) 1.386e+00 CO2 1.321e+00 1.321e+00 0.121 0.121 0.000 34.40 (CO2)2 3.202e-02 3.203e-02 -1.495 -1.494 0.000 68.81 - HCO3- 8.105e-04 7.852e-04 -3.091 -3.105 -0.014 24.74 - CO3-2 5.746e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 -H(0) 9.354e-40 - H2 4.677e-40 4.678e-40 -39.330 -39.330 0.000 28.58 -O(0) 3.178e-14 - O2 1.589e-14 1.589e-14 -13.799 -13.799 0.000 30.31 + HCO3- 8.106e-04 7.853e-04 -3.091 -3.105 -0.014 24.63 + CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49 +H(0) 9.736e-40 + H2 4.868e-40 4.869e-40 -39.313 -39.313 0.000 28.58 +O(0) 2.933e-14 + O2 1.466e-14 1.467e-14 -13.834 -13.834 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.26 -120.10 -2.84 CH4 + CH4(g) -117.19 -120.03 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654 - H2(g) -36.20 -39.33 -3.13 H2 + H2(g) -36.18 -39.31 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200 - O2(g) -10.87 -13.80 -2.93 O2 + O2(g) -10.91 -13.83 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1622,7 +1635,7 @@ Reaction 1. Total pressure: 65.07 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.82e-02 liters/mole - P * Vm / RT: 0.18148 (Compressibility Factor Z) + P * Vm / RT: 0.18149 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -1640,52 +1653,53 @@ H2O(g) -0.76 1.742e-01 0.185 3.368e-02 3.922e-02 5.546e-03 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance - pe = 14.928 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 316 - Density (g/cm³) = 1.01264 + pe = 14.925 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 317 + Density (g/cm³) = 1.01265 Volume (L) = 1.04695 + Viscosity (mPa s) = 0.88943 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.103e-04 + Ionic strength (mol/kgw) = 8.104e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.385e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 65.07 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 Total H = 1.109340e+02 - Total O = 5.823435e+01 + Total O = 5.823451e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.103e-04 7.857e-04 -3.091 -3.105 -0.013 0.00 + H+ 8.104e-04 7.859e-04 -3.091 -3.105 -0.013 0.00 OH- 1.376e-11 1.333e-11 -10.861 -10.875 -0.014 -3.87 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.773 -119.773 0.000 35.54 + CH4 0.000e+00 0.000e+00 -119.745 -119.744 0.000 35.54 C(4) 1.385e+00 CO2 1.320e+00 1.320e+00 0.121 0.121 0.000 34.40 (CO2)2 3.198e-02 3.199e-02 -1.495 -1.495 0.000 68.81 - HCO3- 8.103e-04 7.850e-04 -3.091 -3.105 -0.014 24.74 - CO3-2 5.745e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 -H(0) 1.130e-39 - H2 5.648e-40 5.649e-40 -39.248 -39.248 0.000 28.58 -O(0) 2.180e-14 - O2 1.090e-14 1.090e-14 -13.963 -13.963 0.000 30.31 + HCO3- 8.104e-04 7.851e-04 -3.091 -3.105 -0.014 24.63 + CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49 +H(0) 1.148e-39 + H2 5.742e-40 5.744e-40 -39.241 -39.241 0.000 28.58 +O(0) 2.108e-14 + O2 1.054e-14 1.054e-14 -13.977 -13.977 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -116.93 -119.77 -2.84 CH4 + CH4(g) -116.90 -119.74 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654 - H2(g) -36.11 -39.25 -3.13 H2 + H2(g) -36.11 -39.24 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.185 - O2(g) -11.04 -13.96 -2.93 O2 + O2(g) -11.05 -13.98 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1728,57 +1742,58 @@ H2O(g) -0.69 2.026e-01 0.159 3.922e-02 4.502e-02 5.801e-03 Elements Molality Moles - C 1.395e+00 1.393e+00 + C 1.395e+00 1.394e+00 ----------------------------Description of solution---------------------------- pH = 3.102 Charge balance - pe = 14.909 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 318 - Density (g/cm³) = 1.01297 + pe = 14.876 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 319 + Density (g/cm³) = 1.01297 Volume (L) = 1.04694 + Viscosity (mPa s) = 0.88937 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.155e-04 + Ionic strength (mol/kgw) = 8.156e-04 Mass of water (kg) = 9.992e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.395e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 70.42 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 38 Total H = 1.109224e+02 - Total O = 5.824807e+01 + Total O = 5.824824e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.155e-04 7.907e-04 -3.089 -3.102 -0.013 0.00 + H+ 8.156e-04 7.909e-04 -3.089 -3.102 -0.013 0.00 OH- 1.374e-11 1.330e-11 -10.862 -10.876 -0.014 -3.86 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.01 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.601 -119.601 0.000 35.55 + CH4 0.000e+00 0.000e+00 -119.338 -119.338 0.000 35.55 C(4) 1.395e+00 CO2 1.329e+00 1.329e+00 0.124 0.124 0.000 34.40 (CO2)2 3.242e-02 3.243e-02 -1.489 -1.489 0.000 68.80 - HCO3- 8.155e-04 7.900e-04 -3.089 -3.102 -0.014 24.75 - CO3-2 5.784e-11 5.093e-11 -10.238 -10.293 -0.055 -4.65 -H(0) 1.240e-39 - H2 6.199e-40 6.200e-40 -39.208 -39.208 0.000 28.57 -O(0) 1.788e-14 - O2 8.941e-15 8.943e-15 -14.049 -14.049 0.000 30.30 + HCO3- 8.156e-04 7.901e-04 -3.089 -3.102 -0.014 24.64 + CO3-2 5.762e-11 5.074e-11 -10.239 -10.295 -0.055 -3.45 +H(0) 1.443e-39 + H2 7.215e-40 7.216e-40 -39.142 -39.142 0.000 28.57 +O(0) 1.320e-14 + O2 6.601e-15 6.602e-15 -14.180 -14.180 0.000 30.30 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 70 atm) - CH4(g) -116.76 -119.60 -2.85 CH4 + CH4(g) -116.49 -119.34 -2.85 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 70.2 atm, phi 0.613 - H2(g) -36.07 -39.21 -3.14 H2 + H2(g) -36.01 -39.14 -3.14 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159 - O2(g) -11.12 -14.05 -2.93 O2 + O2(g) -11.25 -14.18 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1805,7 +1820,7 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 80.19 atmospheres (Peng-Robinson calculation) +Total pressure: 80.18 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.01e-02 liters/mole P * Vm / RT: 0.19694 (Compressibility Factor Z) @@ -1821,57 +1836,58 @@ H2O(g) -0.61 2.464e-01 0.132 4.502e-02 5.114e-02 6.118e-03 Elements Molality Moles - C 1.411e+00 1.409e+00 + C 1.411e+00 1.410e+00 ----------------------------Description of solution---------------------------- pH = 3.097 Charge balance - pe = 14.943 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 322 - Density (g/cm³) = 1.01354 + pe = 14.946 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 323 + Density (g/cm³) = 1.01354 Volume (L) = 1.04694 + Viscosity (mPa s) = 0.88926 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.245e-04 + Ionic strength (mol/kgw) = 8.247e-04 Mass of water (kg) = 9.991e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.411e+00 - Temperature (°C) = 25.00 - Pressure (atm) = 80.19 + Temperature (°C) = 25.00 + Pressure (atm) = 80.18 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 44 Total H = 1.109101e+02 - Total O = 5.827394e+01 + Total O = 5.827411e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.245e-04 7.994e-04 -3.084 -3.097 -0.013 0.00 + H+ 8.247e-04 7.995e-04 -3.084 -3.097 -0.013 0.00 OH- 1.371e-11 1.327e-11 -10.863 -10.877 -0.014 -3.82 H2O 5.551e+01 9.766e-01 1.744 -0.010 0.000 18.01 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.838 -119.838 0.000 35.56 + CH4 0.000e+00 0.000e+00 -119.859 -119.859 0.000 35.56 C(4) 1.411e+00 CO2 1.344e+00 1.344e+00 0.128 0.128 0.000 34.40 (CO2)2 3.314e-02 3.315e-02 -1.480 -1.480 0.000 68.79 - HCO3- 8.245e-04 7.986e-04 -3.084 -3.098 -0.014 24.76 - CO3-2 5.854e-11 5.151e-11 -10.233 -10.288 -0.056 -4.57 -H(0) 1.070e-39 - H2 5.352e-40 5.353e-40 -39.271 -39.271 0.000 28.57 -O(0) 2.349e-14 - O2 1.174e-14 1.175e-14 -13.930 -13.930 0.000 30.29 + HCO3- 8.247e-04 7.987e-04 -3.084 -3.098 -0.014 24.65 + CO3-2 5.829e-11 5.130e-11 -10.234 -10.290 -0.056 -3.36 +H(0) 1.058e-39 + H2 5.289e-40 5.290e-40 -39.277 -39.277 0.000 28.57 +O(0) 2.406e-14 + O2 1.203e-14 1.203e-14 -13.920 -13.920 0.000 30.29 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 80 atm) - CH4(g) -116.99 -119.84 -2.85 CH4 + CH4(g) -117.01 -119.86 -2.85 CH4 CO2(g) 1.64 0.13 -1.52 CO2 Pressure 79.9 atm, phi 0.552 - H2(g) -36.13 -39.27 -3.14 H2 + H2(g) -36.14 -39.28 -3.14 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.132 - O2(g) -11.00 -13.93 -2.93 O2 + O2(g) -10.98 -13.92 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1919,52 +1935,53 @@ H2O(g) -0.51 3.084e-01 0.107 5.114e-02 5.758e-02 6.433e-03 ----------------------------Description of solution---------------------------- pH = 3.091 Charge balance - pe = 14.947 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 327 - Density (g/cm³) = 1.01434 + pe = 14.965 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 328 + Density (g/cm³) = 1.01434 Volume (L) = 1.04689 + Viscosity (mPa s) = 0.88911 Activity of water = 0.976 - Ionic strength (mol/kgw) = 8.370e-04 + Ionic strength (mol/kgw) = 8.371e-04 Mass of water (kg) = 9.989e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.432e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 94.41 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 50 + Iterations = 49 Total H = 1.108973e+02 - Total O = 5.830878e+01 + Total O = 5.830896e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.370e-04 8.113e-04 -3.077 -3.091 -0.014 0.00 + H+ 8.371e-04 8.115e-04 -3.077 -3.091 -0.014 0.00 OH- 1.367e-11 1.323e-11 -10.864 -10.878 -0.014 -3.77 H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 17.99 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.815 -119.815 0.000 35.58 + CH4 0.000e+00 0.000e+00 -119.965 -119.965 0.000 35.58 C(4) 1.432e+00 CO2 1.363e+00 1.363e+00 0.134 0.134 0.000 34.39 (CO2)2 3.408e-02 3.409e-02 -1.467 -1.467 0.000 68.78 - HCO3- 8.370e-04 8.105e-04 -3.077 -3.091 -0.014 24.77 - CO3-2 5.957e-11 5.238e-11 -10.225 -10.281 -0.056 -4.44 -H(0) 1.069e-39 - H2 5.343e-40 5.344e-40 -39.272 -39.272 0.000 28.56 -O(0) 2.286e-14 - O2 1.143e-14 1.143e-14 -13.942 -13.942 0.000 30.26 + HCO3- 8.371e-04 8.106e-04 -3.077 -3.091 -0.014 24.67 + CO3-2 5.927e-11 5.212e-11 -10.227 -10.283 -0.056 -3.23 +H(0) 9.805e-40 + H2 4.902e-40 4.903e-40 -39.310 -39.310 0.000 28.56 +O(0) 2.715e-14 + O2 1.358e-14 1.358e-14 -13.867 -13.867 0.000 30.26 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 94 atm) - CH4(g) -116.95 -119.82 -2.86 CH4 + CH4(g) -117.10 -119.96 -2.86 CH4 CO2(g) 1.66 0.13 -1.53 CO2 Pressure 94.1 atm, phi 0.485 - H2(g) -36.12 -39.27 -3.15 H2 + H2(g) -36.16 -39.31 -3.15 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.107 - O2(g) -11.00 -13.94 -2.94 O2 + O2(g) -10.92 -13.87 -2.94 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2007,57 +2024,58 @@ H2O(g) -0.40 3.942e-01 0.085 5.758e-02 6.425e-02 6.677e-03 Elements Molality Moles - C 1.457e+00 1.455e+00 + C 1.457e+00 1.456e+00 ----------------------------Description of solution---------------------------- pH = 3.082 Charge balance - pe = 14.973 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 333 - Density (g/cm³) = 1.01543 + pe = 15.021 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 334 + Density (g/cm³) = 1.01543 Volume (L) = 1.04675 + Viscosity (mPa s) = 0.88890 Activity of water = 0.976 - Ionic strength (mol/kgw) = 8.535e-04 + Ionic strength (mol/kgw) = 8.537e-04 Mass of water (kg) = 9.988e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.457e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 114.16 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 62 Total H = 1.108839e+02 - Total O = 5.835282e+01 + Total O = 5.835300e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.535e-04 8.271e-04 -3.069 -3.082 -0.014 0.00 + H+ 8.537e-04 8.273e-04 -3.069 -3.082 -0.014 0.00 OH- 1.364e-11 1.320e-11 -10.865 -10.879 -0.014 -3.70 H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 17.98 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.963 -119.962 0.000 35.61 + CH4 0.000e+00 0.000e+00 -120.347 -120.347 0.000 35.61 C(4) 1.457e+00 CO2 1.386e+00 1.386e+00 0.142 0.142 0.000 34.38 (CO2)2 3.526e-02 3.526e-02 -1.453 -1.453 0.000 68.76 - HCO3- 8.535e-04 8.262e-04 -3.069 -3.083 -0.014 24.79 - CO3-2 6.101e-11 5.359e-11 -10.215 -10.271 -0.056 -4.27 -H(0) 9.623e-40 - H2 4.812e-40 4.813e-40 -39.318 -39.318 0.000 28.55 -O(0) 2.702e-14 - O2 1.351e-14 1.351e-14 -13.869 -13.869 0.000 30.24 + HCO3- 8.537e-04 8.264e-04 -3.069 -3.083 -0.014 24.69 + CO3-2 6.065e-11 5.326e-11 -10.217 -10.274 -0.056 -3.06 +H(0) 7.714e-40 + H2 3.857e-40 3.858e-40 -39.414 -39.414 0.000 28.55 +O(0) 4.206e-14 + O2 2.103e-14 2.103e-14 -13.677 -13.677 0.000 30.24 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 114 atm) - CH4(g) -117.09 -119.96 -2.87 CH4 + CH4(g) -117.47 -120.35 -2.87 CH4 CO2(g) 1.68 0.14 -1.54 CO2 Pressure 113.8 atm, phi 0.420 - H2(g) -36.16 -39.32 -3.16 H2 + H2(g) -36.26 -39.41 -3.16 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.085 - O2(g) -10.92 -13.87 -2.95 O2 + O2(g) -10.72 -13.68 -2.95 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2087,7 +2105,7 @@ Reaction 1. Total pressure: 140.69 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.11e-02 liters/mole - P * Vm / RT: 0.29361 (Compressibility Factor Z) + P * Vm / RT: 0.29360 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -2100,57 +2118,58 @@ H2O(g) -0.29 5.106e-01 0.066 6.425e-02 7.108e-02 6.829e-03 Elements Molality Moles - C 1.487e+00 1.486e+00 + C 1.488e+00 1.486e+00 ----------------------------Description of solution---------------------------- pH = 3.072 Charge balance - pe = 14.984 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 342 - Density (g/cm³) = 1.01684 - Volume (L) = 1.04647 + pe = 15.060 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 343 + Density (g/cm³) = 1.01684 + Volume (L) = 1.04648 + Viscosity (mPa s) = 0.88865 Activity of water = 0.975 - Ionic strength (mol/kgw) = 8.748e-04 + Ionic strength (mol/kgw) = 8.750e-04 Mass of water (kg) = 9.987e-01 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.487e+00 - Temperature (°C) = 25.00 + Total CO2 (mol/kg) = 1.488e+00 + Temperature (°C) = 25.00 Pressure (atm) = 140.69 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 75 + Iterations = 74 Total H = 1.108703e+02 - Total O = 5.840622e+01 + Total O = 5.840641e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.748e-04 8.475e-04 -3.058 -3.072 -0.014 0.00 + H+ 8.750e-04 8.477e-04 -3.058 -3.072 -0.014 0.00 OH- 1.362e-11 1.317e-11 -10.866 -10.880 -0.014 -3.61 H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 17.96 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.975 -119.975 0.000 35.64 -C(4) 1.487e+00 + CH4 0.000e+00 0.000e+00 -120.580 -120.580 0.000 35.64 +C(4) 1.488e+00 CO2 1.413e+00 1.414e+00 0.150 0.150 0.000 34.37 (CO2)2 3.667e-02 3.668e-02 -1.436 -1.436 0.000 68.73 - HCO3- 8.748e-04 8.466e-04 -3.058 -3.072 -0.014 24.81 - CO3-2 6.297e-11 5.524e-11 -10.201 -10.258 -0.057 -4.04 -H(0) 9.311e-40 - H2 4.655e-40 4.656e-40 -39.332 -39.332 0.000 28.54 -O(0) 2.728e-14 - O2 1.364e-14 1.364e-14 -13.865 -13.865 0.000 30.20 + HCO3- 8.750e-04 8.468e-04 -3.058 -3.072 -0.014 24.73 + CO3-2 6.251e-11 5.483e-11 -10.204 -10.261 -0.057 -2.83 +H(0) 6.571e-40 + H2 3.285e-40 3.286e-40 -39.483 -39.483 0.000 28.54 +O(0) 5.476e-14 + O2 2.738e-14 2.739e-14 -13.563 -13.562 0.000 30.20 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 141 atm) - CH4(g) -117.08 -119.97 -2.89 CH4 + CH4(g) -117.69 -120.58 -2.89 CH4 CO2(g) 1.70 0.15 -1.55 CO2 Pressure 140.2 atm, phi 0.361 - H2(g) -36.16 -39.33 -3.17 H2 + H2(g) -36.31 -39.48 -3.17 H2 H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066 - O2(g) -10.90 -13.87 -2.97 O2 + O2(g) -10.60 -13.56 -2.97 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2184,10 +2203,10 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 175.51 atmospheres (Peng-Robinson calculation) +Total pressure: 175.50 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.86e-02 liters/mole - P * Vm / RT: 0.34895 (Compressibility Factor Z) + P * Vm / RT: 0.34894 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -2200,57 +2219,58 @@ H2O(g) -0.18 6.655e-01 0.052 7.108e-02 7.795e-02 6.869e-03 Elements Molality Moles - C 1.523e+00 1.520e+00 + C 1.523e+00 1.521e+00 ----------------------------Description of solution---------------------------- pH = 3.059 Charge balance - pe = 16.042 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 353 - Density (g/cm³) = 1.01865 + pe = 16.076 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 353 + Density (g/cm³) = 1.01866 Volume (L) = 1.04600 + Viscosity (mPa s) = 0.88835 Activity of water = 0.975 - Ionic strength (mol/kgw) = 9.019e-04 + Ionic strength (mol/kgw) = 9.022e-04 Mass of water (kg) = 9.986e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.523e+00 - Temperature (°C) = 25.00 - Pressure (atm) = 175.51 - Electrical balance (eq) = -1.214e-09 + Temperature (°C) = 25.00 + Pressure (atm) = 175.50 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 + Iterations = 40 (141 overall) Total H = 1.108565e+02 - Total O = 5.846909e+01 + Total O = 5.846928e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.019e-04 8.734e-04 -3.045 -3.059 -0.014 0.00 + H+ 9.022e-04 8.736e-04 -3.045 -3.059 -0.014 0.00 OH- 1.361e-11 1.316e-11 -10.866 -10.881 -0.015 -3.49 H2O 5.551e+01 9.748e-01 1.744 -0.011 0.000 17.93 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.346 -128.346 0.000 35.68 + CH4 0.000e+00 0.000e+00 -128.619 -128.619 0.000 35.68 C(4) 1.523e+00 CO2 1.445e+00 1.445e+00 0.160 0.160 0.000 34.35 (CO2)2 3.833e-02 3.834e-02 -1.416 -1.416 0.000 68.70 - HCO3- 9.019e-04 8.725e-04 -3.045 -3.059 -0.014 24.84 - CO3-2 6.560e-11 5.744e-11 -10.183 -10.241 -0.058 -3.74 + HCO3- 9.022e-04 8.727e-04 -3.045 -3.059 -0.014 24.77 + CO3-2 6.500e-11 5.692e-11 -10.187 -10.245 -0.058 -2.53 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.439 -41.439 0.000 28.53 -O(0) 4.150e-10 - O2 2.075e-10 2.075e-10 -9.683 -9.683 0.000 30.15 + H2 0.000e+00 0.000e+00 -41.508 -41.507 0.000 28.53 +O(0) 5.684e-10 + O2 2.842e-10 2.842e-10 -9.546 -9.546 0.000 30.15 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 176 atm) - CH4(g) -125.43 -128.35 -2.91 CH4 + CH4(g) -125.71 -128.62 -2.91 CH4 CO2(g) 1.73 0.16 -1.57 CO2 Pressure 174.8 atm, phi 0.310 - H2(g) -38.25 -41.44 -3.19 H2 + H2(g) -38.32 -41.51 -3.19 H2 H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052 - O2(g) -6.70 -9.68 -2.99 O2 + O2(g) -6.56 -9.55 -2.99 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2284,73 +2304,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 220.38 atmospheres (Peng-Robinson calculation) +Total pressure: 220.47 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.65e-02 liters/mole - P * Vm / RT: 0.41878 (Compressibility Factor Z) + P * Vm / RT: 0.41865 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.34 2.197e+02 0.270 2.048e+01 2.144e+01 9.591e-01 -H2O(g) -0.14 7.217e-01 0.050 7.795e-02 7.044e-02 -7.514e-03 +CO2(g) 2.34 2.196e+02 0.270 2.048e+01 2.144e+01 9.605e-01 +H2O(g) -0.06 8.678e-01 0.041 7.795e-02 8.472e-02 6.772e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.563e+00 1.561e+00 + C 1.562e+00 1.560e+00 ----------------------------Description of solution---------------------------- pH = 3.043 Charge balance - pe = 16.057 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 366 - Density (g/cm³) = 1.02094 - Volume (L) = 1.04556 + pe = 16.091 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 367 + Density (g/cm³) = 1.02093 + Volume (L) = 1.04525 + Viscosity (mPa s) = 0.88802 Activity of water = 0.974 Ionic strength (mol/kgw) = 9.364e-04 - Mass of water (kg) = 9.987e-01 + Mass of water (kg) = 9.985e-01 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.563e+00 - Temperature (°C) = 25.00 - Pressure (atm) = 220.38 - Electrical balance (eq) = -1.214e-09 + Total CO2 (mol/kg) = 1.562e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 220.47 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.108716e+02 - Total O = 5.855845e+01 + Iterations = 35 (136 overall) + Total H = 1.108430e+02 + Total O = 5.854161e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.364e-04 9.063e-04 -3.029 -3.043 -0.014 0.00 OH- 1.362e-11 1.316e-11 -10.866 -10.881 -0.015 -3.34 H2O 5.551e+01 9.741e-01 1.744 -0.011 0.000 17.89 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.356 -128.356 0.000 35.73 -C(4) 1.563e+00 - CO2 1.482e+00 1.482e+00 0.171 0.171 0.000 34.33 - (CO2)2 4.031e-02 4.032e-02 -1.395 -1.394 0.000 68.66 - HCO3- 9.364e-04 9.053e-04 -3.029 -3.043 -0.015 24.88 - CO3-2 6.907e-11 6.035e-11 -10.161 -10.219 -0.059 -3.37 + CH4 0.000e+00 0.000e+00 -128.630 -128.630 0.000 35.73 +C(4) 1.562e+00 + CO2 1.481e+00 1.481e+00 0.171 0.171 0.000 34.33 + (CO2)2 4.026e-02 4.027e-02 -1.395 -1.395 0.000 68.66 + HCO3- 9.364e-04 9.053e-04 -3.029 -3.043 -0.015 24.82 + CO3-2 6.829e-11 5.967e-11 -10.166 -10.224 -0.059 -2.16 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.460 -41.460 0.000 28.51 -O(0) 4.149e-10 - O2 2.075e-10 2.075e-10 -9.683 -9.683 0.000 30.09 + H2 0.000e+00 0.000e+00 -41.528 -41.528 0.000 28.51 +O(0) 5.685e-10 + O2 2.842e-10 2.843e-10 -9.546 -9.546 0.000 30.09 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 220 atm) - CH4(g) -125.42 -128.36 -2.94 CH4 - CO2(g) 1.77 0.17 -1.60 CO2 Pressure 219.7 atm, phi 0.270 - H2(g) -38.25 -41.46 -3.21 H2 - H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.7 atm, phi 0.050 - O2(g) -6.67 -9.68 -3.01 O2 + CH4(g) -125.69 -128.63 -2.94 CH4 + CO2(g) 1.77 0.17 -1.60 CO2 Pressure 219.6 atm, phi 0.270 + H2(g) -38.32 -41.53 -3.21 H2 + H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041 + O2(g) -6.54 -9.55 -3.01 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2384,73 +2405,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 277.37 atmospheres (Peng-Robinson calculation) +Total pressure: 277.89 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.45e-02 liters/mole - P * Vm / RT: 0.50490 (Compressibility Factor Z) + P * Vm / RT: 0.50510 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.44 2.766e+02 0.238 2.144e+01 2.239e+01 9.546e-01 -H2O(g) -0.12 7.515e-01 0.050 7.044e-02 6.083e-02 -9.604e-03 +CO2(g) 2.44 2.768e+02 0.238 2.144e+01 2.240e+01 9.560e-01 +H2O(g) 0.05 1.127e+00 0.033 8.472e-02 9.124e-02 6.514e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.609e+00 1.607e+00 + C 1.607e+00 1.604e+00 ----------------------------Description of solution---------------------------- pH = 3.023 Charge balance - pe = 16.075 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 383 - Density (g/cm³) = 1.02375 - Volume (L) = 1.04480 + pe = 16.109 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 384 + Density (g/cm³) = 1.02376 + Volume (L) = 1.04415 + Viscosity (mPa s) = 0.88771 Activity of water = 0.973 Ionic strength (mol/kgw) = 9.794e-04 - Mass of water (kg) = 9.989e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.609e+00 - Temperature (°C) = 25.00 - Pressure (atm) = 277.37 + Mass of water (kg) = 9.983e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.607e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 277.89 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.108908e+02 - Total O = 5.865883e+01 + Iterations = 36 (137 overall) + Total H = 1.108300e+02 + Total O = 5.862319e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.794e-04 9.474e-04 -3.009 -3.023 -0.014 0.00 - OH- 1.365e-11 1.318e-11 -10.865 -10.880 -0.015 -3.15 + OH- 1.366e-11 1.319e-11 -10.865 -10.880 -0.015 -3.15 H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 17.85 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.371 -128.371 0.000 35.80 -C(4) 1.609e+00 - CO2 1.522e+00 1.523e+00 0.183 0.183 0.000 34.30 - (CO2)2 4.255e-02 4.256e-02 -1.371 -1.371 0.000 68.61 - HCO3- 9.794e-04 9.463e-04 -3.009 -3.024 -0.015 24.93 - CO3-2 7.361e-11 6.415e-11 -10.133 -10.193 -0.060 -2.91 + CH4 0.000e+00 0.000e+00 -128.646 -128.646 0.000 35.80 +C(4) 1.607e+00 + CO2 1.521e+00 1.521e+00 0.182 0.182 0.000 34.30 + (CO2)2 4.246e-02 4.247e-02 -1.372 -1.372 0.000 68.61 + HCO3- 9.794e-04 9.463e-04 -3.009 -3.024 -0.015 24.89 + CO3-2 7.261e-11 6.329e-11 -10.139 -10.199 -0.060 -1.70 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.486 -41.486 0.000 28.48 -O(0) 4.148e-10 - O2 2.074e-10 2.075e-10 -9.683 -9.683 0.000 30.02 + H2 0.000e+00 0.000e+00 -41.555 -41.555 0.000 28.48 +O(0) 5.685e-10 + O2 2.843e-10 2.843e-10 -9.546 -9.546 0.000 30.02 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(298 K, 277 atm) + Phase SI** log IAP log K(298 K, 278 atm) - CH4(g) -125.39 -128.37 -2.98 CH4 - CO2(g) 1.82 0.18 -1.64 CO2 Pressure 276.6 atm, phi 0.238 - H2(g) -38.25 -41.49 -3.24 H2 - H2O(g) -1.43 -0.01 1.42 H2O Pressure 0.8 atm, phi 0.050 - O2(g) -6.64 -9.68 -3.04 O2 + CH4(g) -125.67 -128.65 -2.98 CH4 + CO2(g) 1.82 0.18 -1.64 CO2 Pressure 276.8 atm, phi 0.238 + H2(g) -38.31 -41.55 -3.24 H2 + H2O(g) -1.43 -0.01 1.42 H2O Pressure 1.1 atm, phi 0.033 + O2(g) -6.51 -9.55 -3.04 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2484,73 +2506,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 349.34 atmospheres (Peng-Robinson calculation) +Total pressure: 350.70 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.27e-02 liters/mole - P * Vm / RT: 0.61027 (Compressibility Factor Z) + P * Vm / RT: 0.61139 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.54 3.486e+02 0.215 2.239e+01 2.334e+01 9.508e-01 -H2O(g) -0.10 7.907e-01 0.050 6.083e-02 5.296e-02 -7.875e-03 +CO2(g) 2.54 3.492e+02 0.215 2.240e+01 2.335e+01 9.518e-01 +H2O(g) 0.16 1.455e+00 0.027 9.124e-02 9.730e-02 6.064e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.658e+00 1.656e+00 + C 1.655e+00 1.652e+00 ----------------------------Description of solution---------------------------- - pH = 3.001 Charge balance - pe = 16.096 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 404 - Density (g/cm³) = 1.02719 - Volume (L) = 1.04355 + pH = 3.000 Charge balance + pe = 16.130 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 405 + Density (g/cm³) = 1.02723 + Volume (L) = 1.04258 + Viscosity (mPa s) = 0.88747 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.033e-03 - Mass of water (kg) = 9.990e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.658e+00 - Temperature (°C) = 25.00 - Pressure (atm) = 349.34 - Electrical balance (eq) = -1.213e-09 + Mass of water (kg) = 9.982e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.655e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 350.70 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.109065e+02 - Total O = 5.876506e+01 + Iterations = 35 (136 overall) + Total H = 1.108178e+02 + Total O = 5.871355e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.033e-03 9.988e-04 -2.986 -3.001 -0.015 0.00 - OH- 1.372e-11 1.324e-11 -10.863 -10.878 -0.016 -2.93 - H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.80 + H+ 1.033e-03 9.990e-04 -2.986 -3.000 -0.015 0.00 + OH- 1.373e-11 1.325e-11 -10.862 -10.878 -0.016 -2.93 + H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.79 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.393 -128.393 0.000 35.87 -C(4) 1.658e+00 - CO2 1.566e+00 1.567e+00 0.195 0.195 0.000 34.27 - (CO2)2 4.505e-02 4.506e-02 -1.346 -1.346 0.000 68.54 - HCO3- 1.033e-03 9.976e-04 -2.986 -3.001 -0.015 25.00 - CO3-2 7.956e-11 6.913e-11 -10.099 -10.160 -0.061 -2.35 + CH4 0.000e+00 0.000e+00 -128.668 -128.668 0.000 35.87 +C(4) 1.655e+00 + CO2 1.564e+00 1.565e+00 0.194 0.194 0.000 34.27 + (CO2)2 4.492e-02 4.493e-02 -1.348 -1.347 0.000 68.54 + HCO3- 1.033e-03 9.978e-04 -2.986 -3.001 -0.015 24.98 + CO3-2 7.829e-11 6.803e-11 -10.106 -10.167 -0.061 -1.13 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.519 -41.519 0.000 28.46 -O(0) 4.148e-10 - O2 2.074e-10 2.074e-10 -9.683 -9.683 0.000 29.93 + H2 0.000e+00 0.000e+00 -41.588 -41.588 0.000 28.46 +O(0) 5.686e-10 + O2 2.843e-10 2.844e-10 -9.546 -9.546 0.000 29.93 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(298 K, 349 atm) + Phase SI** log IAP log K(298 K, 351 atm) - CH4(g) -125.37 -128.39 -3.02 CH4 - CO2(g) 1.88 0.20 -1.68 CO2 Pressure 348.6 atm, phi 0.215 - H2(g) -38.24 -41.52 -3.28 H2 - H2O(g) -1.40 -0.01 1.39 H2O Pressure 0.8 atm, phi 0.050 - O2(g) -6.61 -9.68 -3.08 O2 + CH4(g) -125.64 -128.67 -3.02 CH4 + CO2(g) 1.88 0.19 -1.68 CO2 Pressure 349.2 atm, phi 0.215 + H2(g) -38.31 -41.59 -3.28 H2 + H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027 + O2(g) -6.47 -9.55 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2584,73 +2607,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 439.98 atmospheres (Peng-Robinson calculation) +Total pressure: 442.66 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.11e-02 liters/mole - P * Vm / RT: 0.73890 (Compressibility Factor Z) + Molar volume: 4.10e-02 liters/mole + P * Vm / RT: 0.74155 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.64 4.391e+02 0.200 2.334e+01 2.429e+01 9.475e-01 -H2O(g) -0.07 8.428e-01 0.050 5.296e-02 4.662e-02 -6.335e-03 +CO2(g) 2.64 4.408e+02 0.199 2.335e+01 2.430e+01 9.482e-01 +H2O(g) 0.27 1.863e+00 0.023 9.730e-02 1.027e-01 5.386e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.710e+00 1.708e+00 + C 1.707e+00 1.704e+00 ----------------------------Description of solution---------------------------- pH = 2.973 Charge balance - pe = 16.121 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 431 - Density (g/cm³) = 1.03139 - Volume (L) = 1.04165 + pe = 16.156 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 432 + Density (g/cm³) = 1.03147 + Volume (L) = 1.04040 + Viscosity (mPa s) = 0.88743 Activity of water = 0.972 - Ionic strength (mol/kgw) = 1.101e-03 - Mass of water (kg) = 9.991e-01 - Total alkalinity (eq/kg) = 1.214e-09 - Total CO2 (mol/kg) = 1.710e+00 - Temperature (°C) = 25.00 - Pressure (atm) = 439.98 - Electrical balance (eq) = -1.213e-09 + Ionic strength (mol/kgw) = 1.102e-03 + Mass of water (kg) = 9.981e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.707e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 442.66 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.109192e+02 - Total O = 5.887637e+01 + Iterations = 36 (137 overall) + Total H = 1.108071e+02 + Total O = 5.881181e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.101e-03 1.064e-03 -2.958 -2.973 -0.015 0.00 - OH- 1.383e-11 1.333e-11 -10.859 -10.875 -0.016 -2.66 - H2O 5.551e+01 9.717e-01 1.744 -0.012 0.000 17.73 + H+ 1.102e-03 1.064e-03 -2.958 -2.973 -0.015 0.00 + OH- 1.385e-11 1.335e-11 -10.858 -10.874 -0.016 -2.66 + H2O 5.551e+01 9.718e-01 1.744 -0.012 0.000 17.73 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.423 -128.423 0.000 35.96 -C(4) 1.710e+00 - CO2 1.613e+00 1.614e+00 0.208 0.208 0.000 34.23 - (CO2)2 4.778e-02 4.779e-02 -1.321 -1.321 0.000 68.46 - HCO3- 1.101e-03 1.062e-03 -2.958 -2.974 -0.016 25.07 - CO3-2 8.742e-11 7.568e-11 -10.058 -10.121 -0.063 -1.67 + CH4 0.000e+00 0.000e+00 -128.699 -128.699 0.000 35.96 +C(4) 1.707e+00 + CO2 1.611e+00 1.611e+00 0.207 0.207 0.000 34.23 + (CO2)2 4.764e-02 4.765e-02 -1.322 -1.322 0.000 68.46 + HCO3- 1.102e-03 1.063e-03 -2.958 -2.974 -0.016 25.08 + CO3-2 8.579e-11 7.426e-11 -10.067 -10.129 -0.063 -0.45 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.561 -41.560 0.000 28.42 -O(0) 4.147e-10 - O2 2.074e-10 2.074e-10 -9.683 -9.683 0.000 29.83 + H2 0.000e+00 0.000e+00 -41.630 -41.630 0.000 28.42 +O(0) 5.686e-10 + O2 2.843e-10 2.844e-10 -9.546 -9.546 0.000 29.83 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(298 K, 440 atm) + Phase SI** log IAP log K(298 K, 443 atm) - CH4(g) -125.34 -128.42 -3.08 CH4 - CO2(g) 1.94 0.21 -1.73 CO2 Pressure 439.1 atm, phi 0.200 - H2(g) -38.24 -41.56 -3.32 H2 - H2O(g) -1.38 -0.01 1.36 H2O Pressure 0.8 atm, phi 0.050 - O2(g) -6.56 -9.68 -3.12 O2 + CH4(g) -125.61 -128.70 -3.08 CH4 + CO2(g) 1.94 0.21 -1.74 CO2 Pressure 440.8 atm, phi 0.199 + H2(g) -38.31 -41.63 -3.32 H2 + H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023 + O2(g) -6.42 -9.55 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2684,73 +2708,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 554.19 atmospheres (Peng-Robinson calculation) +Total pressure: 558.75 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 3.96e-02 liters/mole - P * Vm / RT: 0.89608 (Compressibility Factor Z) + Molar volume: 3.95e-02 liters/mole + P * Vm / RT: 0.90094 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.74 5.533e+02 0.191 2.429e+01 2.524e+01 9.450e-01 -H2O(g) -0.04 9.130e-01 0.050 4.662e-02 4.165e-02 -4.977e-03 +CO2(g) 2.75 5.564e+02 0.191 2.430e+01 2.524e+01 9.455e-01 +H2O(g) 0.37 2.361e+00 0.019 1.027e-01 1.071e-01 4.442e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.765e+00 1.763e+00 + C 1.762e+00 1.759e+00 ----------------------------Description of solution---------------------------- - pH = 2.941 Charge balance - pe = 16.151 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 464 - Density (g/cm³) = 1.03647 - Volume (L) = 1.03897 + pH = 2.940 Charge balance + pe = 16.186 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 466 + Density (g/cm³) = 1.03663 + Volume (L) = 1.03747 + Viscosity (mPa s) = 0.88778 Activity of water = 0.971 - Ionic strength (mol/kgw) = 1.188e-03 - Mass of water (kg) = 9.992e-01 + Ionic strength (mol/kgw) = 1.189e-03 + Mass of water (kg) = 9.980e-01 Total alkalinity (eq/kg) = 1.214e-09 - Total CO2 (mol/kg) = 1.765e+00 - Temperature (°C) = 25.00 - Pressure (atm) = 554.19 - Electrical balance (eq) = -1.213e-09 + Total CO2 (mol/kg) = 1.762e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 558.75 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.109291e+02 - Total O = 5.899133e+01 + Iterations = 32 (133 overall) + Total H = 1.107982e+02 + Total O = 5.891647e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.188e-03 1.146e-03 -2.925 -2.941 -0.016 0.00 - OH- 1.399e-11 1.347e-11 -10.854 -10.871 -0.016 -2.34 - H2O 5.551e+01 9.708e-01 1.744 -0.013 0.000 17.65 + H+ 1.189e-03 1.147e-03 -2.925 -2.940 -0.016 0.00 + OH- 1.403e-11 1.350e-11 -10.853 -10.870 -0.016 -2.33 + H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 17.64 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.464 -128.464 0.000 36.06 -C(4) 1.765e+00 - CO2 1.662e+00 1.663e+00 0.221 0.221 0.000 34.18 - (CO2)2 5.072e-02 5.074e-02 -1.295 -1.295 0.000 68.36 - HCO3- 1.188e-03 1.145e-03 -2.925 -2.941 -0.016 25.16 - CO3-2 9.788e-11 8.435e-11 -10.009 -10.074 -0.065 -0.86 + CH4 0.000e+00 0.000e+00 -128.741 -128.741 0.000 36.07 +C(4) 1.762e+00 + CO2 1.660e+00 1.660e+00 0.220 0.220 0.000 34.18 + (CO2)2 5.057e-02 5.059e-02 -1.296 -1.296 0.000 68.35 + HCO3- 1.189e-03 1.146e-03 -2.925 -2.941 -0.016 25.21 + CO3-2 9.577e-11 8.253e-11 -10.019 -10.083 -0.065 0.35 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.613 -41.613 0.000 28.38 -O(0) 4.147e-10 - O2 2.073e-10 2.074e-10 -9.683 -9.683 0.000 29.70 + H2 0.000e+00 0.000e+00 -41.683 -41.683 0.000 28.38 +O(0) 5.687e-10 + O2 2.843e-10 2.844e-10 -9.546 -9.546 0.000 29.70 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(298 K, 554 atm) + Phase SI** log IAP log K(298 K, 559 atm) - CH4(g) -125.31 -128.46 -3.16 CH4 - CO2(g) 2.02 0.22 -1.80 CO2 Pressure 553.3 atm, phi 0.191 - H2(g) -38.23 -41.61 -3.38 H2 - H2O(g) -1.34 -0.01 1.33 H2O Pressure 0.9 atm, phi 0.050 - O2(g) -6.50 -9.68 -3.18 O2 + CH4(g) -125.58 -128.74 -3.16 CH4 + CO2(g) 2.03 0.22 -1.81 CO2 Pressure 556.4 atm, phi 0.191 + H2(g) -38.30 -41.68 -3.38 H2 + H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.4 atm, phi 0.019 + O2(g) -6.36 -9.55 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2822,16 +2847,15 @@ H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03 pH = 6.632 Charge balance pe = 9.262 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 0 - Density (g/cm³) = 0.98799 + Specific Conductance (µS/cm, 50°C) = 0 + Density (g/cm³) = 0.98799 Volume (L) = 1.01207 + Viscosity (mPa s) = 0.54650 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.341e-07 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.217e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 50.00 + Temperature (°C) = 50.00 Pressure (atm) = 0.12 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26 @@ -2842,7 +2866,7 @@ H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.347e-07 2.346e-07 -6.629 -6.630 -0.000 -3.83 H+ 2.335e-07 2.334e-07 -6.632 -6.632 -0.000 0.00 @@ -2895,62 +2919,63 @@ Total pressure: 17.11 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.23 1.697e+01 0.928 0.000e+00 6.931e-01 6.931e-01 +CO2(g) 1.23 1.697e+01 0.928 0.000e+00 6.930e-01 6.930e-01 H2O(g) -0.85 1.400e-01 0.872 4.591e-03 5.717e-03 1.126e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.070e-01 3.069e-01 + C 3.070e-01 3.070e-01 ----------------------------Description of solution---------------------------- pH = 3.402 Charge balance - pe = 12.493 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 217 - Density (g/cm³) = 0.99137 + pe = 12.494 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 207 + Density (g/cm³) = 0.99137 Volume (L) = 1.02222 + Viscosity (mPa s) = 0.54697 Activity of water = 0.995 Ionic strength (mol/kgw) = 4.059e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 3.070e-01 - Temperature (°C) = 50.00 + Temperature (°C) = 50.00 Pressure (atm) = 17.11 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.110010e+02 - Total O = 5.611439e+01 + Total O = 5.611440e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 4.059e-04 3.965e-04 -3.392 -3.402 -0.010 0.00 OH- 1.426e-10 1.392e-10 -9.846 -9.856 -0.011 -3.83 H2O 5.551e+01 9.948e-01 1.744 -0.002 0.000 18.22 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.537 -106.537 0.000 37.34 + CH4 0.000e+00 0.000e+00 -106.546 -106.546 0.000 37.34 C(4) 3.070e-01 CO2 2.998e-01 2.998e-01 -0.523 -0.523 0.000 35.64 (CO2)2 3.375e-03 3.375e-03 -2.472 -2.472 0.000 71.28 - HCO3- 4.059e-04 3.963e-04 -3.392 -3.402 -0.010 25.71 - CO3-2 7.500e-11 6.816e-11 -10.125 -10.166 -0.042 -5.20 -H(0) 1.795e-35 - H2 8.977e-36 8.978e-36 -35.047 -35.047 0.000 28.58 -O(0) 2.755e-15 - O2 1.378e-15 1.378e-15 -14.861 -14.861 0.000 31.89 + HCO3- 4.059e-04 3.963e-04 -3.392 -3.402 -0.010 25.63 + CO3-2 7.490e-11 6.807e-11 -10.126 -10.167 -0.042 -3.03 +H(0) 1.787e-35 + H2 8.933e-36 8.934e-36 -35.049 -35.049 0.000 28.58 +O(0) 2.783e-15 + O2 1.391e-15 1.391e-15 -14.857 -14.857 0.000 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 17 atm) - CH4(g) -103.57 -106.54 -2.97 CH4 + CH4(g) -103.58 -106.55 -2.97 CH4 CO2(g) 1.20 -0.52 -1.72 CO2 Pressure 17.0 atm, phi 0.928 - H2(g) -31.90 -35.05 -3.14 H2 + H2(g) -31.91 -35.05 -3.14 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.872 O2(g) -11.82 -14.86 -3.04 O2 @@ -2989,64 +3014,65 @@ Total pressure: 32.84 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.51 3.268e+01 0.864 6.931e-01 1.452e+00 7.592e-01 +CO2(g) 1.51 3.268e+01 0.864 6.930e-01 1.452e+00 7.592e-01 H2O(g) -0.79 1.615e-01 0.761 5.717e-03 7.178e-03 1.461e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.478e-01 5.477e-01 + C 5.478e-01 5.478e-01 ----------------------------Description of solution---------------------------- pH = 3.277 Charge balance - pe = 12.744 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 290 - Density (g/cm³) = 0.99409 + pe = 2.576 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 277 + Density (g/cm³) = 0.99409 Volume (L) = 1.03007 + Viscosity (mPa s) = 0.54733 Activity of water = 0.991 Ionic strength (mol/kgw) = 5.432e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 5.478e-01 - Temperature (°C) = 50.00 + Temperature (°C) = 50.00 Pressure (atm) = 32.84 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 + Iterations = 38 Total H = 1.109981e+02 - Total O = 5.659453e+01 + Total O = 5.659456e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 5.432e-04 5.288e-04 -3.265 -3.277 -0.012 0.00 OH- 1.083e-10 1.053e-10 -9.965 -9.978 -0.012 -3.84 H2O 5.551e+01 9.909e-01 1.744 -0.004 0.000 18.21 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.306 -107.306 0.000 37.35 +C(-4) 1.084e-26 + CH4 1.084e-26 1.084e-26 -25.965 -25.965 0.000 37.35 C(4) 5.478e-01 CO2 5.265e-01 5.265e-01 -0.279 -0.279 0.000 35.62 (CO2)2 1.041e-02 1.041e-02 -1.983 -1.983 0.000 71.25 - HCO3- 5.432e-04 5.284e-04 -3.265 -3.277 -0.012 25.73 - CO3-2 7.746e-11 6.940e-11 -10.111 -10.159 -0.048 -5.04 -H(0) 9.886e-36 - H2 4.943e-36 4.944e-36 -35.306 -35.306 0.000 28.57 -O(0) 8.738e-15 - O2 4.369e-15 4.369e-15 -14.360 -14.360 0.000 31.85 + HCO3- 5.432e-04 5.285e-04 -3.265 -3.277 -0.012 25.66 + CO3-2 7.725e-11 6.921e-11 -10.112 -10.160 -0.048 -2.85 +H(0) 2.140e-15 + H2 1.070e-15 1.070e-15 -14.971 -14.971 0.000 28.57 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -55.030 -55.030 0.000 31.85 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 33 atm) - CH4(g) -104.33 -107.31 -2.98 CH4 + CH4(g) -22.99 -25.96 -2.98 CH4 CO2(g) 1.45 -0.28 -1.73 CO2 Pressure 32.7 atm, phi 0.864 - H2(g) -32.15 -35.31 -3.15 H2 + H2(g) -11.82 -14.97 -3.15 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.761 - O2(g) -11.31 -14.36 -3.05 O2 + O2(g) -51.98 -55.03 -3.05 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3090,57 +3116,58 @@ H2O(g) -0.73 1.861e-01 0.665 7.178e-03 9.044e-03 1.866e-03 Elements Molality Moles - C 7.286e-01 7.284e-01 + C 7.286e-01 7.285e-01 ----------------------------Description of solution---------------------------- pH = 3.215 Charge balance - pe = 12.881 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 335 - Density (g/cm³) = 0.99620 - Volume (L) = 1.03583 + pe = 2.255 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 320 + Density (g/cm³) = 0.99620 + Volume (L) = 1.03584 + Viscosity (mPa s) = 0.54764 Activity of water = 0.988 Ionic strength (mol/kgw) = 6.276e-04 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 7.286e-01 - Temperature (°C) = 50.00 + Temperature (°C) = 50.00 Pressure (atm) = 46.93 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 25 Total H = 1.109943e+02 - Total O = 5.695404e+01 + Total O = 5.695410e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.276e-04 6.099e-04 -3.202 -3.215 -0.012 0.00 - OH- 9.491e-11 9.211e-11 -10.023 -10.036 -0.013 -3.86 + OH- 9.490e-11 9.211e-11 -10.023 -10.036 -0.013 -3.86 H2O 5.551e+01 9.879e-01 1.744 -0.005 0.000 18.20 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.795 -107.795 0.000 37.36 +C(-4) 1.625e-23 + CH4 1.625e-23 1.625e-23 -22.789 -22.789 0.000 37.36 C(4) 7.286e-01 CO2 6.920e-01 6.921e-01 -0.160 -0.160 0.000 35.61 (CO2)2 1.798e-02 1.798e-02 -1.745 -1.745 0.000 71.22 - HCO3- 6.276e-04 6.094e-04 -3.202 -3.215 -0.013 25.75 - CO3-2 7.933e-11 7.052e-11 -10.101 -10.152 -0.051 -4.90 -H(0) 6.890e-36 - H2 3.445e-36 3.445e-36 -35.463 -35.463 0.000 28.57 -O(0) 1.739e-14 - O2 8.695e-15 8.696e-15 -14.061 -14.061 0.000 31.82 + HCO3- 6.276e-04 6.094e-04 -3.202 -3.215 -0.013 25.69 + CO3-2 7.902e-11 7.024e-11 -10.102 -10.153 -0.051 -2.70 +H(0) 1.229e-14 + H2 6.145e-15 6.146e-15 -14.211 -14.211 0.000 28.57 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -56.563 -56.563 0.000 31.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 47 atm) - CH4(g) -104.81 -107.79 -2.99 CH4 + CH4(g) -19.80 -22.79 -2.99 CH4 CO2(g) 1.58 -0.16 -1.74 CO2 Pressure 46.7 atm, phi 0.809 - H2(g) -32.30 -35.46 -3.16 H2 + H2(g) -11.05 -14.21 -3.16 H2 H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665 - O2(g) -11.01 -14.06 -3.05 O2 + O2(g) -53.51 -56.56 -3.05 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3171,7 +3198,7 @@ Reaction 1. Total pressure: 59.15 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.17e-01 liters/mole - P * Vm / RT: 0.70756 (Compressibility Factor Z) + P * Vm / RT: 0.70757 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -3184,57 +3211,58 @@ H2O(g) -0.67 2.136e-01 0.583 9.044e-03 1.139e-02 2.342e-03 Elements Molality Moles - C 8.589e-01 8.587e-01 + C 8.589e-01 8.588e-01 ----------------------------Description of solution---------------------------- pH = 3.178 Charge balance - pe = 12.906 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 364 - Density (g/cm³) = 0.99780 + pe = 2.294 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 348 + Density (g/cm³) = 0.99780 Volume (L) = 1.03988 + Viscosity (mPa s) = 0.54790 Activity of water = 0.986 Ionic strength (mol/kgw) = 6.831e-04 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 8.589e-01 - Temperature (°C) = 50.00 + Temperature (°C) = 50.00 Pressure (atm) = 59.15 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 + Iterations = 22 Total H = 1.109897e+02 - Total O = 5.721227e+01 + Total O = 5.721235e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.831e-04 6.631e-04 -3.166 -3.178 -0.013 0.00 - OH- 8.811e-11 8.541e-11 -10.055 -10.068 -0.014 -3.87 + OH- 8.811e-11 8.541e-11 -10.055 -10.069 -0.014 -3.87 H2O 5.551e+01 9.858e-01 1.744 -0.006 0.000 18.19 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.645 -107.645 0.000 37.37 +C(-4) 1.791e-23 + CH4 1.791e-23 1.791e-23 -22.747 -22.747 0.000 37.37 C(4) 8.589e-01 CO2 8.091e-01 8.092e-01 -0.092 -0.092 0.000 35.60 (CO2)2 2.458e-02 2.458e-02 -1.609 -1.609 0.000 71.19 - HCO3- 6.831e-04 6.625e-04 -3.166 -3.179 -0.013 25.77 - CO3-2 8.082e-11 7.150e-11 -10.092 -10.146 -0.053 -4.78 -H(0) 7.152e-36 - H2 3.576e-36 3.576e-36 -35.447 -35.447 0.000 28.56 -O(0) 1.569e-14 - O2 7.844e-15 7.845e-15 -14.105 -14.105 0.000 31.79 + HCO3- 6.831e-04 6.625e-04 -3.166 -3.179 -0.013 25.71 + CO3-2 8.042e-11 7.115e-11 -10.095 -10.148 -0.053 -2.57 +H(0) 1.199e-14 + H2 5.996e-15 5.997e-15 -14.222 -14.222 0.000 28.56 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -56.554 -56.554 0.000 31.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 59 atm) - CH4(g) -104.65 -107.64 -2.99 CH4 + CH4(g) -19.75 -22.75 -2.99 CH4 CO2(g) 1.65 -0.09 -1.74 CO2 Pressure 58.9 atm, phi 0.763 - H2(g) -32.28 -35.45 -3.16 H2 + H2(g) -11.06 -14.22 -3.16 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583 - O2(g) -11.05 -14.11 -3.06 O2 + O2(g) -53.49 -56.55 -3.06 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3265,70 +3293,71 @@ Reaction 1. Total pressure: 69.44 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.46e-01 liters/mole - P * Vm / RT: 0.64427 (Compressibility Factor Z) + P * Vm / RT: 0.64428 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 1.84 6.920e+01 0.724 3.141e+00 4.050e+00 9.089e-01 -H2O(g) -0.61 2.437e-01 0.514 1.139e-02 1.427e-02 2.882e-03 +H2O(g) -0.61 2.437e-01 0.514 1.139e-02 1.427e-02 2.881e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.500e-01 9.498e-01 + C 9.501e-01 9.498e-01 ----------------------------Description of solution---------------------------- pH = 3.156 Charge balance - pe = 12.978 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 384 - Density (g/cm³) = 0.99898 - Volume (L) = 1.04260 + pe = 2.084 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 367 + Density (g/cm³) = 0.99898 + Volume (L) = 1.04261 + Viscosity (mPa s) = 0.54812 Activity of water = 0.984 - Ionic strength (mol/kgw) = 7.202e-04 + Ionic strength (mol/kgw) = 7.203e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 9.500e-01 - Temperature (°C) = 50.00 + Total CO2 (mol/kg) = 9.501e-01 + Temperature (°C) = 50.00 Pressure (atm) = 69.44 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.109839e+02 - Total O = 5.739150e+01 + Total O = 5.739160e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.202e-04 6.986e-04 -3.143 -3.156 -0.013 0.00 - OH- 8.429e-11 8.164e-11 -10.074 -10.088 -0.014 -3.88 + H+ 7.203e-04 6.987e-04 -3.142 -3.156 -0.013 0.00 + OH- 8.428e-11 8.163e-11 -10.074 -10.088 -0.014 -3.88 H2O 5.551e+01 9.843e-01 1.744 -0.007 0.000 18.18 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -108.000 -107.999 0.000 37.37 -C(4) 9.500e-01 - CO2 8.898e-01 8.900e-01 -0.051 -0.051 0.000 35.58 +C(-4) 1.408e-21 + CH4 1.408e-21 1.408e-21 -20.851 -20.851 0.000 37.37 +C(4) 9.501e-01 + CO2 8.899e-01 8.900e-01 -0.051 -0.051 0.000 35.58 (CO2)2 2.973e-02 2.974e-02 -1.527 -1.527 0.000 71.17 - HCO3- 7.202e-04 6.980e-04 -3.143 -3.156 -0.014 25.78 - CO3-2 8.201e-11 7.233e-11 -10.086 -10.141 -0.055 -4.68 -H(0) 5.648e-36 - H2 2.824e-36 2.824e-36 -35.549 -35.549 0.000 28.55 -O(0) 2.457e-14 - O2 1.229e-14 1.229e-14 -13.911 -13.910 0.000 31.77 + HCO3- 7.203e-04 6.980e-04 -3.142 -3.156 -0.014 25.73 + CO3-2 8.154e-11 7.191e-11 -10.089 -10.143 -0.055 -2.47 +H(0) 3.459e-14 + H2 1.729e-14 1.730e-14 -13.762 -13.762 0.000 28.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.485 -57.485 0.000 31.77 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 69 atm) - CH4(g) -105.00 -108.00 -3.00 CH4 + CH4(g) -17.85 -20.85 -3.00 CH4 CO2(g) 1.70 -0.05 -1.75 CO2 Pressure 69.2 atm, phi 0.724 - H2(g) -32.38 -35.55 -3.17 H2 + H2(g) -10.59 -13.76 -3.17 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.514 - O2(g) -10.84 -13.91 -3.07 O2 + O2(g) -54.42 -57.48 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3377,52 +3406,53 @@ H2O(g) -0.56 2.762e-01 0.456 1.427e-02 1.774e-02 3.477e-03 ----------------------------Description of solution---------------------------- pH = 3.141 Charge balance - pe = 12.976 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 397 - Density (g/cm³) = 0.99985 + pe = 1.995 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 380 + Density (g/cm³) = 0.99985 Volume (L) = 1.04438 + Viscosity (mPa s) = 0.54830 Activity of water = 0.983 - Ionic strength (mol/kgw) = 7.454e-04 + Ionic strength (mol/kgw) = 7.455e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.013e+00 - Temperature (°C) = 50.00 + Temperature (°C) = 50.00 Pressure (atm) = 77.91 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 + Iterations = 23 Total H = 1.109769e+02 - Total O = 5.751280e+01 + Total O = 5.751290e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.454e-04 7.227e-04 -3.128 -3.141 -0.013 0.00 - OH- 8.202e-11 7.940e-11 -10.086 -10.100 -0.014 -3.89 + H+ 7.455e-04 7.228e-04 -3.128 -3.141 -0.013 0.00 + OH- 8.201e-11 7.939e-11 -10.086 -10.100 -0.014 -3.89 H2O 5.551e+01 9.833e-01 1.744 -0.007 0.000 18.17 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.847 -107.847 0.000 37.38 +C(-4) 1.000e-20 + CH4 1.000e-20 1.000e-20 -20.000 -20.000 0.000 37.38 C(4) 1.013e+00 - CO2 9.447e-01 9.449e-01 -0.025 -0.025 0.000 35.58 + CO2 9.448e-01 9.449e-01 -0.025 -0.025 0.000 35.58 (CO2)2 3.351e-02 3.352e-02 -1.475 -1.475 0.000 71.15 - HCO3- 7.454e-04 7.220e-04 -3.128 -3.141 -0.014 25.80 - CO3-2 8.296e-11 7.302e-11 -10.081 -10.137 -0.055 -4.60 -H(0) 6.034e-36 - H2 3.017e-36 3.017e-36 -35.520 -35.520 0.000 28.55 -O(0) 2.113e-14 - O2 1.056e-14 1.057e-14 -13.976 -13.976 0.000 31.75 + HCO3- 7.455e-04 7.221e-04 -3.128 -3.141 -0.014 25.74 + CO3-2 8.242e-11 7.255e-11 -10.084 -10.139 -0.055 -2.38 +H(0) 5.526e-14 + H2 2.763e-14 2.763e-14 -13.559 -13.559 0.000 28.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.900 -57.900 0.000 31.75 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 78 atm) - CH4(g) -104.84 -107.85 -3.01 CH4 + CH4(g) -16.99 -20.00 -3.01 CH4 CO2(g) 1.73 -0.02 -1.76 CO2 Pressure 77.6 atm, phi 0.693 - H2(g) -32.35 -35.52 -3.17 H2 + H2(g) -10.39 -13.56 -3.17 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.456 - O2(g) -10.91 -13.98 -3.07 O2 + O2(g) -54.83 -57.90 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3471,52 +3501,53 @@ H2O(g) -0.51 3.107e-01 0.407 1.774e-02 2.186e-02 4.119e-03 ----------------------------Description of solution---------------------------- pH = 3.131 Charge balance - pe = 13.030 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 406 - Density (g/cm³) = 1.00049 + pe = 1.992 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 389 + Density (g/cm³) = 1.00049 Volume (L) = 1.04551 + Viscosity (mPa s) = 0.54845 Activity of water = 0.983 Ionic strength (mol/kgw) = 7.627e-04 Mass of water (kg) = 9.996e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.055e+00 - Temperature (°C) = 50.00 + Temperature (°C) = 50.00 Pressure (atm) = 84.81 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.109687e+02 - Total O = 5.759373e+01 + Total O = 5.759384e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.627e-04 7.392e-04 -3.118 -3.131 -0.014 0.00 - OH- 8.062e-11 7.802e-11 -10.094 -10.108 -0.014 -3.90 + H+ 7.627e-04 7.393e-04 -3.118 -3.131 -0.014 0.00 + OH- 8.061e-11 7.801e-11 -10.094 -10.108 -0.014 -3.90 H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.17 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -108.185 -108.185 0.000 37.38 +C(-4) 1.303e-20 + CH4 1.303e-20 1.303e-20 -19.885 -19.885 0.000 37.38 C(4) 1.055e+00 - CO2 9.819e-01 9.821e-01 -0.008 -0.008 0.000 35.57 + CO2 9.820e-01 9.821e-01 -0.008 -0.008 0.000 35.57 (CO2)2 3.620e-02 3.621e-02 -1.441 -1.441 0.000 71.14 - HCO3- 7.627e-04 7.385e-04 -3.118 -3.132 -0.014 25.81 - CO3-2 8.372e-11 7.359e-11 -10.077 -10.133 -0.056 -4.54 -H(0) 4.893e-36 - H2 2.446e-36 2.447e-36 -35.611 -35.611 0.000 28.55 -O(0) 3.166e-14 - O2 1.583e-14 1.583e-14 -13.801 -13.801 0.000 31.74 + HCO3- 7.627e-04 7.385e-04 -3.118 -3.132 -0.014 25.76 + CO3-2 8.312e-11 7.306e-11 -10.080 -10.136 -0.056 -2.31 +H(0) 5.816e-14 + H2 2.908e-14 2.909e-14 -13.536 -13.536 0.000 28.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.951 -57.951 0.000 31.74 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 85 atm) - CH4(g) -105.17 -108.19 -3.01 CH4 + CH4(g) -16.87 -19.89 -3.01 CH4 CO2(g) 1.75 -0.01 -1.76 CO2 Pressure 84.5 atm, phi 0.668 - H2(g) -32.44 -35.61 -3.18 H2 + H2(g) -10.36 -13.54 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.407 - O2(g) -10.73 -13.80 -3.07 O2 + O2(g) -54.88 -57.95 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3565,52 +3596,53 @@ H2O(g) -0.46 3.475e-01 0.365 2.186e-02 2.666e-02 4.799e-03 ----------------------------Description of solution---------------------------- pH = 3.124 Charge balance - pe = 12.995 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 412 - Density (g/cm³) = 1.00097 + pe = 2.495 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 395 + Density (g/cm³) = 1.00098 Volume (L) = 1.04621 + Viscosity (mPa s) = 0.54857 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.749e-04 Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.085e+00 - Temperature (°C) = 50.00 + Temperature (°C) = 50.00 Pressure (atm) = 90.49 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.109591e+02 - Total O = 5.764778e+01 + Total O = 5.764790e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.749e-04 7.509e-04 -3.111 -3.124 -0.014 0.00 - OH- 7.973e-11 7.714e-11 -10.098 -10.113 -0.014 -3.90 + OH- 7.972e-11 7.713e-11 -10.098 -10.113 -0.014 -3.90 H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.16 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.839 -107.839 0.000 37.38 +C(-4) 1.431e-24 + CH4 1.431e-24 1.431e-24 -23.844 -23.844 0.000 37.38 C(4) 1.085e+00 CO2 1.008e+00 1.008e+00 0.003 0.003 0.000 35.56 (CO2)2 3.812e-02 3.813e-02 -1.419 -1.419 0.000 71.12 - HCO3- 7.749e-04 7.501e-04 -3.111 -3.125 -0.014 25.81 - CO3-2 8.433e-11 7.406e-11 -10.074 -10.130 -0.056 -4.49 -H(0) 5.908e-36 - H2 2.954e-36 2.955e-36 -35.530 -35.529 0.000 28.54 -O(0) 2.144e-14 - O2 1.072e-14 1.072e-14 -13.970 -13.970 0.000 31.72 + HCO3- 7.749e-04 7.502e-04 -3.111 -3.125 -0.014 25.77 + CO3-2 8.369e-11 7.349e-11 -10.077 -10.134 -0.056 -2.26 +H(0) 5.891e-15 + H2 2.945e-15 2.946e-15 -14.531 -14.531 0.000 28.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -55.967 -55.967 0.000 31.72 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 90 atm) - CH4(g) -104.82 -107.84 -3.01 CH4 + CH4(g) -20.83 -23.84 -3.01 CH4 CO2(g) 1.77 0.00 -1.76 CO2 Pressure 90.1 atm, phi 0.648 - H2(g) -32.35 -35.53 -3.18 H2 + H2(g) -11.35 -14.53 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365 - O2(g) -10.89 -13.97 -3.08 O2 + O2(g) -52.89 -55.97 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3648,7 +3680,7 @@ Total pressure: 95.32 atmospheres (Peng-Robinson calculation) Component log P P phi Initial Final Delta CO2(g) 1.98 9.494e+01 0.630 6.916e+00 7.895e+00 9.787e-01 -H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.511e-03 +H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.510e-03 -----------------------------Solution composition------------------------------ @@ -3659,52 +3691,53 @@ H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.511e-03 ----------------------------Description of solution---------------------------- pH = 3.119 Charge balance - pe = 12.995 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 417 - Density (g/cm³) = 1.00135 + pe = 12.633 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 399 + Density (g/cm³) = 1.00135 Volume (L) = 1.04665 + Viscosity (mPa s) = 0.54867 Activity of water = 0.982 - Ionic strength (mol/kgw) = 7.839e-04 + Ionic strength (mol/kgw) = 7.840e-04 Mass of water (kg) = 9.994e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.106e+00 - Temperature (°C) = 50.00 + Temperature (°C) = 50.00 Pressure (atm) = 95.32 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 + Iterations = 45 Total H = 1.109481e+02 - Total O = 5.768479e+01 + Total O = 5.768491e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.839e-04 7.595e-04 -3.106 -3.119 -0.014 0.00 - OH- 7.912e-11 7.654e-11 -10.102 -10.116 -0.014 -3.91 + H+ 7.840e-04 7.596e-04 -3.106 -3.119 -0.014 0.00 + OH- 7.912e-11 7.653e-11 -10.102 -10.116 -0.014 -3.91 H2O 5.551e+01 9.819e-01 1.744 -0.008 0.000 18.16 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.799 -107.799 0.000 37.39 + CH4 0.000e+00 0.000e+00 -104.901 -104.901 0.000 37.39 C(4) 1.106e+00 CO2 1.026e+00 1.026e+00 0.011 0.011 0.000 35.56 (CO2)2 3.954e-02 3.955e-02 -1.403 -1.403 0.000 71.11 - HCO3- 7.839e-04 7.588e-04 -3.106 -3.120 -0.014 25.82 - CO3-2 8.484e-11 7.446e-11 -10.071 -10.128 -0.057 -4.44 -H(0) 5.997e-36 - H2 2.999e-36 2.999e-36 -35.523 -35.523 0.000 28.54 -O(0) 2.060e-14 - O2 1.030e-14 1.030e-14 -13.987 -13.987 0.000 31.71 + HCO3- 7.840e-04 7.588e-04 -3.106 -3.120 -0.014 25.77 + CO3-2 8.416e-11 7.386e-11 -10.075 -10.132 -0.057 -2.21 +H(0) 3.180e-35 + H2 1.590e-35 1.590e-35 -34.799 -34.799 0.000 28.54 +O(0) 7.327e-16 + O2 3.664e-16 3.664e-16 -15.436 -15.436 0.000 31.71 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 95 atm) - CH4(g) -104.78 -107.80 -3.02 CH4 + CH4(g) -101.88 -104.90 -3.02 CH4 CO2(g) 1.78 0.01 -1.77 CO2 Pressure 94.9 atm, phi 0.630 - H2(g) -32.34 -35.52 -3.18 H2 + H2(g) -31.62 -34.80 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.329 - O2(g) -10.91 -13.99 -3.08 O2 + O2(g) -12.36 -15.44 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3742,7 +3775,7 @@ Total pressure: 99.75 atmospheres (Peng-Robinson calculation) Component log P P phi Initial Final Delta CO2(g) 2.00 9.932e+01 0.615 7.895e+00 8.878e+00 9.834e-01 -H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.842e-02 6.243e-03 +H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.841e-02 6.243e-03 -----------------------------Solution composition------------------------------ @@ -3753,52 +3786,53 @@ H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.842e-02 6.243e-03 ----------------------------Description of solution---------------------------- pH = 3.115 Charge balance - pe = 13.061 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 421 - Density (g/cm³) = 1.00168 + pe = 12.589 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 403 + Density (g/cm³) = 1.00168 Volume (L) = 1.04693 + Viscosity (mPa s) = 0.54877 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.913e-04 Mass of water (kg) = 9.993e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.123e+00 - Temperature (°C) = 50.00 + Temperature (°C) = 50.00 Pressure (atm) = 99.75 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 + Iterations = 38 Total H = 1.109356e+02 - Total O = 5.771172e+01 + Total O = 5.771184e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.913e-04 7.665e-04 -3.102 -3.115 -0.014 0.00 - OH- 7.868e-11 7.610e-11 -10.104 -10.119 -0.014 -3.91 + H+ 7.913e-04 7.666e-04 -3.102 -3.115 -0.014 0.00 + OH- 7.867e-11 7.609e-11 -10.104 -10.119 -0.014 -3.91 H2O 5.551e+01 9.816e-01 1.744 -0.008 0.000 18.16 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -108.294 -108.294 0.000 37.39 + CH4 0.000e+00 0.000e+00 -104.514 -104.514 0.000 37.39 C(4) 1.123e+00 CO2 1.041e+00 1.041e+00 0.017 0.017 0.000 35.55 (CO2)2 4.066e-02 4.067e-02 -1.391 -1.391 0.000 71.10 - HCO3- 7.913e-04 7.657e-04 -3.102 -3.116 -0.014 25.82 - CO3-2 8.531e-11 7.482e-11 -10.069 -10.126 -0.057 -4.40 -H(0) 4.478e-36 - H2 2.239e-36 2.240e-36 -35.650 -35.650 0.000 28.54 -O(0) 3.660e-14 - O2 1.830e-14 1.831e-14 -13.738 -13.737 0.000 31.70 + HCO3- 7.913e-04 7.658e-04 -3.102 -3.116 -0.014 25.78 + CO3-2 8.459e-11 7.419e-11 -10.073 -10.130 -0.057 -2.16 +H(0) 3.946e-35 + H2 1.973e-35 1.973e-35 -34.705 -34.705 0.000 28.54 +O(0) 4.714e-16 + O2 2.357e-16 2.358e-16 -15.628 -15.628 0.000 31.70 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 100 atm) - CH4(g) -105.27 -108.29 -3.02 CH4 + CH4(g) -101.49 -104.51 -3.02 CH4 CO2(g) 1.79 0.02 -1.77 CO2 Pressure 99.3 atm, phi 0.615 - H2(g) -32.47 -35.65 -3.18 H2 + H2(g) -31.52 -34.70 -3.18 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.297 - O2(g) -10.66 -13.74 -3.08 O2 + O2(g) -12.55 -15.63 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3829,14 +3863,14 @@ Reaction 1. Total pressure: 104.21 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.01e-01 liters/mole - P * Vm / RT: 0.39657 (Compressibility Factor Z) + P * Vm / RT: 0.39658 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.02 1.037e+02 0.599 8.878e+00 9.864e+00 9.856e-01 -H2O(g) -0.32 4.775e-01 0.268 3.842e-02 4.540e-02 6.988e-03 +H2O(g) -0.32 4.775e-01 0.268 3.841e-02 4.540e-02 6.987e-03 -----------------------------Solution composition------------------------------ @@ -3847,52 +3881,53 @@ H2O(g) -0.32 4.775e-01 0.268 3.842e-02 4.540e-02 6.988e-03 ----------------------------Description of solution---------------------------- pH = 3.112 Charge balance - pe = 13.041 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 424 - Density (g/cm³) = 1.00199 - Volume (L) = 1.04711 + pe = 2.168 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 406 + Density (g/cm³) = 1.00199 + Volume (L) = 1.04712 + Viscosity (mPa s) = 0.54886 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.979e-04 Mass of water (kg) = 9.992e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.137e+00 - Temperature (°C) = 50.00 + Temperature (°C) = 50.00 Pressure (atm) = 104.21 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 + Iterations = 42 Total H = 1.109216e+02 - Total O = 5.773344e+01 + Total O = 5.773357e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.979e-04 7.728e-04 -3.098 -3.112 -0.014 0.00 - OH- 7.832e-11 7.574e-11 -10.106 -10.121 -0.015 -3.92 + H+ 7.979e-04 7.729e-04 -3.098 -3.112 -0.014 0.00 + OH- 7.831e-11 7.573e-11 -10.106 -10.121 -0.015 -3.92 H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.15 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -108.097 -108.097 0.000 37.39 +C(-4) 7.726e-22 + CH4 7.726e-22 7.728e-22 -21.112 -21.112 0.000 37.39 C(4) 1.137e+00 - CO2 1.053e+00 1.053e+00 0.022 0.023 0.000 35.55 + CO2 1.053e+00 1.053e+00 0.023 0.023 0.000 35.55 (CO2)2 4.165e-02 4.166e-02 -1.380 -1.380 0.000 71.09 - HCO3- 7.979e-04 7.720e-04 -3.098 -3.112 -0.014 25.83 - CO3-2 8.577e-11 7.519e-11 -10.067 -10.124 -0.057 -4.36 -H(0) 4.986e-36 - H2 2.493e-36 2.494e-36 -35.603 -35.603 0.000 28.54 -O(0) 2.925e-14 - O2 1.463e-14 1.463e-14 -13.835 -13.835 0.000 31.69 + HCO3- 7.979e-04 7.721e-04 -3.098 -3.112 -0.014 25.79 + CO3-2 8.501e-11 7.453e-11 -10.071 -10.128 -0.057 -2.12 +H(0) 2.780e-14 + H2 1.390e-14 1.390e-14 -13.857 -13.857 0.000 28.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.327 -57.327 0.000 31.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 104 atm) - CH4(g) -105.07 -108.10 -3.02 CH4 + CH4(g) -18.09 -21.11 -3.02 CH4 CO2(g) 1.79 0.02 -1.77 CO2 Pressure 103.7 atm, phi 0.599 - H2(g) -32.42 -35.60 -3.18 H2 + H2(g) -10.67 -13.86 -3.18 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268 - O2(g) -10.75 -13.83 -3.08 O2 + O2(g) -54.24 -57.33 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3923,14 +3958,14 @@ Reaction 1. Total pressure: 109.16 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 9.17e-02 liters/mole - P * Vm / RT: 0.37755 (Compressibility Factor Z) + P * Vm / RT: 0.37756 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.04 1.086e+02 0.583 9.864e+00 1.085e+01 9.862e-01 -H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.314e-02 7.732e-03 +H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.313e-02 7.732e-03 -----------------------------Solution composition------------------------------ @@ -3941,52 +3976,53 @@ H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.314e-02 7.732e-03 ----------------------------Description of solution---------------------------- pH = 3.108 Charge balance - pe = 13.007 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 428 - Density (g/cm³) = 1.00231 - Volume (L) = 1.04724 + pe = 2.138 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 409 + Density (g/cm³) = 1.00231 + Volume (L) = 1.04725 + Viscosity (mPa s) = 0.54897 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.045e-04 Mass of water (kg) = 9.990e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.151e+00 - Temperature (°C) = 50.00 + Temperature (°C) = 50.00 Pressure (atm) = 109.16 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.109062e+02 - Total O = 5.775335e+01 + Total O = 5.775348e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.045e-04 7.791e-04 -3.094 -3.108 -0.014 0.00 - OH- 7.800e-11 7.542e-11 -10.108 -10.123 -0.015 -3.92 + H+ 8.045e-04 7.792e-04 -3.094 -3.108 -0.014 0.00 + OH- 7.799e-11 7.541e-11 -10.108 -10.123 -0.015 -3.92 H2O 5.551e+01 9.811e-01 1.744 -0.008 0.000 18.15 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.799 -107.799 0.000 37.39 +C(-4) 1.432e-21 + CH4 1.432e-21 1.433e-21 -20.844 -20.844 0.000 37.39 C(4) 1.151e+00 CO2 1.065e+00 1.065e+00 0.027 0.028 0.000 35.54 (CO2)2 4.261e-02 4.262e-02 -1.371 -1.370 0.000 71.08 - HCO3- 8.045e-04 7.783e-04 -3.094 -3.109 -0.014 25.84 - CO3-2 8.629e-11 7.561e-11 -10.064 -10.121 -0.057 -4.32 -H(0) 5.880e-36 - H2 2.940e-36 2.941e-36 -35.532 -35.532 0.000 28.54 -O(0) 2.082e-14 - O2 1.041e-14 1.041e-14 -13.982 -13.982 0.000 31.68 + HCO3- 8.045e-04 7.784e-04 -3.094 -3.109 -0.014 25.80 + CO3-2 8.549e-11 7.491e-11 -10.068 -10.125 -0.057 -2.07 +H(0) 3.223e-14 + H2 1.611e-14 1.612e-14 -13.793 -13.793 0.000 28.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.460 -57.460 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 109 atm) - CH4(g) -104.77 -107.80 -3.03 CH4 + CH4(g) -17.82 -20.84 -3.03 CH4 CO2(g) 1.80 0.03 -1.77 CO2 Pressure 108.6 atm, phi 0.583 - H2(g) -32.34 -35.53 -3.19 H2 + H2(g) -10.61 -13.79 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241 - O2(g) -10.90 -13.98 -3.09 O2 + O2(g) -54.37 -57.46 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4014,7 +4050,7 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 115.11 atmospheres (Peng-Robinson calculation) +Total pressure: 115.10 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 8.41e-02 liters/mole P * Vm / RT: 0.36486 (Compressibility Factor Z) @@ -4024,7 +4060,7 @@ Total pressure: 115.11 atmospheres (Peng-Robinson calculation) Component log P P phi Initial Final Delta CO2(g) 2.06 1.145e+02 0.564 1.085e+01 1.184e+01 9.855e-01 -H2O(g) -0.22 5.960e-01 0.216 5.314e-02 6.160e-02 8.464e-03 +H2O(g) -0.22 5.960e-01 0.216 5.313e-02 6.160e-02 8.464e-03 -----------------------------Solution composition------------------------------ @@ -4034,53 +4070,54 @@ H2O(g) -0.22 5.960e-01 0.216 5.314e-02 6.160e-02 8.464e-03 ----------------------------Description of solution---------------------------- - pH = 3.105 Charge balance - pe = 13.018 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 432 - Density (g/cm³) = 1.00268 + pH = 3.104 Charge balance + pe = 2.119 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 413 + Density (g/cm³) = 1.00268 Volume (L) = 1.04734 + Viscosity (mPa s) = 0.54909 Activity of water = 0.981 - Ionic strength (mol/kgw) = 8.117e-04 + Ionic strength (mol/kgw) = 8.118e-04 Mass of water (kg) = 9.989e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.166e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 115.11 - Electrical balance (eq) = -1.215e-09 + Temperature (°C) = 50.00 + Pressure (atm) = 115.10 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 30 Total H = 1.108892e+02 - Total O = 5.777384e+01 + Total O = 5.777398e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.117e-04 7.861e-04 -3.091 -3.105 -0.014 0.00 - OH- 7.768e-11 7.511e-11 -10.110 -10.124 -0.015 -3.93 + H+ 8.118e-04 7.861e-04 -3.091 -3.104 -0.014 0.00 + OH- 7.768e-11 7.510e-11 -10.110 -10.124 -0.015 -3.93 H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.14 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.852 -107.852 0.000 37.40 +C(-4) 2.169e-21 + CH4 2.169e-21 2.169e-21 -20.664 -20.664 0.000 37.40 C(4) 1.166e+00 CO2 1.078e+00 1.078e+00 0.033 0.033 0.000 35.54 (CO2)2 4.362e-02 4.363e-02 -1.360 -1.360 0.000 71.07 - HCO3- 8.117e-04 7.853e-04 -3.091 -3.105 -0.014 25.84 - CO3-2 8.690e-11 7.610e-11 -10.061 -10.119 -0.058 -4.26 -H(0) 5.663e-36 - H2 2.832e-36 2.832e-36 -35.548 -35.548 0.000 28.53 -O(0) 2.218e-14 - O2 1.109e-14 1.109e-14 -13.955 -13.955 0.000 31.67 + HCO3- 8.118e-04 7.853e-04 -3.091 -3.105 -0.014 25.81 + CO3-2 8.605e-11 7.536e-11 -10.065 -10.123 -0.058 -2.01 +H(0) 3.549e-14 + H2 1.774e-14 1.775e-14 -13.751 -13.751 0.000 28.53 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.549 -57.549 0.000 31.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 115 atm) - CH4(g) -104.82 -107.85 -3.03 CH4 + CH4(g) -17.63 -20.66 -3.03 CH4 CO2(g) 1.81 0.03 -1.78 CO2 Pressure 114.5 atm, phi 0.564 - H2(g) -32.36 -35.55 -3.19 H2 + H2(g) -10.56 -13.75 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216 - O2(g) -10.87 -13.96 -3.09 O2 + O2(g) -54.46 -57.55 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4129,52 +4166,53 @@ H2O(g) -0.17 6.730e-01 0.192 6.160e-02 7.077e-02 9.169e-03 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance - pe = 13.012 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 436 - Density (g/cm³) = 1.00313 + pe = 2.015 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 417 + Density (g/cm³) = 1.00313 Volume (L) = 1.04741 + Viscosity (mPa s) = 0.54925 Activity of water = 0.981 - Ionic strength (mol/kgw) = 8.201e-04 + Ionic strength (mol/kgw) = 8.202e-04 Mass of water (kg) = 9.987e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.182e+00 - Temperature (°C) = 50.00 + Temperature (°C) = 50.00 Pressure (atm) = 122.58 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.108709e+02 - Total O = 5.779664e+01 + Total O = 5.779678e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.201e-04 7.941e-04 -3.086 -3.100 -0.014 0.00 - OH- 7.737e-11 7.479e-11 -10.111 -10.126 -0.015 -3.93 - H2O 5.551e+01 9.807e-01 1.744 -0.008 0.000 18.14 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.766 -107.766 0.000 37.40 + H+ 8.202e-04 7.942e-04 -3.086 -3.100 -0.014 0.00 + OH- 7.736e-11 7.479e-11 -10.111 -10.126 -0.015 -3.93 + H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.14 +C(-4) 1.613e-20 + CH4 1.613e-20 1.613e-20 -19.792 -19.792 0.000 37.40 C(4) 1.182e+00 CO2 1.092e+00 1.092e+00 0.038 0.038 0.000 35.53 (CO2)2 4.476e-02 4.477e-02 -1.349 -1.349 0.000 71.05 - HCO3- 8.201e-04 7.933e-04 -3.086 -3.101 -0.014 25.85 - CO3-2 8.767e-11 7.673e-11 -10.057 -10.115 -0.058 -4.20 -H(0) 5.898e-36 - H2 2.949e-36 2.950e-36 -35.530 -35.530 0.000 28.53 -O(0) 2.014e-14 - O2 1.007e-14 1.007e-14 -13.997 -13.997 0.000 31.65 + HCO3- 8.202e-04 7.933e-04 -3.086 -3.101 -0.014 25.82 + CO3-2 8.675e-11 7.593e-11 -10.062 -10.120 -0.058 -1.94 +H(0) 5.809e-14 + H2 2.905e-14 2.905e-14 -13.537 -13.537 0.000 28.53 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.984 -57.984 0.000 31.65 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 123 atm) - CH4(g) -104.73 -107.77 -3.03 CH4 + CH4(g) -16.76 -19.79 -3.03 CH4 CO2(g) 1.82 0.04 -1.78 CO2 Pressure 121.9 atm, phi 0.542 - H2(g) -32.34 -35.53 -3.19 H2 + H2(g) -10.34 -13.54 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192 - O2(g) -10.90 -14.00 -3.09 O2 + O2(g) -54.89 -57.98 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4212,63 +4250,64 @@ Total pressure: 132.16 atmospheres (Peng-Robinson calculation) Component log P P phi Initial Final Delta CO2(g) 2.12 1.314e+02 0.516 1.282e+01 1.380e+01 9.819e-01 -H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.829e-03 +H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.828e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.200e+00 1.199e+00 + C 1.201e+00 1.199e+00 ----------------------------Description of solution---------------------------- pH = 3.095 Charge balance - pe = 13.073 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 441 - Density (g/cm³) = 1.00368 + pe = 1.945 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 422 + Density (g/cm³) = 1.00368 Volume (L) = 1.04745 + Viscosity (mPa s) = 0.54946 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.302e-04 Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 1.200e+00 - Temperature (°C) = 50.00 + Total alkalinity (eq/kg) = 1.221e-09 + Total CO2 (mol/kg) = 1.201e+00 + Temperature (°C) = 50.00 Pressure (atm) = 132.16 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.108512e+02 - Total O = 5.782300e+01 + Total O = 5.782314e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.302e-04 8.037e-04 -3.081 -3.095 -0.014 0.00 OH- 7.705e-11 7.447e-11 -10.113 -10.128 -0.015 -3.94 H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.13 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -108.212 -108.211 0.000 37.41 -C(4) 1.200e+00 +C(-4) 6.483e-20 + CH4 6.483e-20 6.484e-20 -19.188 -19.188 0.000 37.41 +C(4) 1.201e+00 CO2 1.108e+00 1.108e+00 0.044 0.044 0.000 35.52 (CO2)2 4.606e-02 4.607e-02 -1.337 -1.337 0.000 71.03 - HCO3- 8.302e-04 8.028e-04 -3.081 -3.095 -0.015 25.87 - CO3-2 8.865e-11 7.754e-11 -10.052 -10.110 -0.058 -4.11 -H(0) 4.516e-36 - H2 2.258e-36 2.258e-36 -35.646 -35.646 0.000 28.53 -O(0) 3.368e-14 - O2 1.684e-14 1.685e-14 -13.774 -13.774 0.000 31.63 + HCO3- 8.302e-04 8.029e-04 -3.081 -3.095 -0.015 25.84 + CO3-2 8.766e-11 7.667e-11 -10.057 -10.115 -0.058 -1.85 +H(0) 8.139e-14 + H2 4.070e-14 4.070e-14 -13.390 -13.390 0.000 28.53 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -58.285 -58.285 0.000 31.63 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 132 atm) - CH4(g) -105.17 -108.21 -3.04 CH4 + CH4(g) -16.15 -19.19 -3.04 CH4 CO2(g) 1.83 0.04 -1.79 CO2 Pressure 131.4 atm, phi 0.516 - H2(g) -32.45 -35.65 -3.20 H2 + H2(g) -10.19 -13.39 -3.20 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170 - O2(g) -10.68 -13.77 -3.10 O2 + O2(g) -55.19 -58.29 -3.10 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4317,52 +4356,53 @@ H2O(g) -0.05 8.845e-01 0.148 8.060e-02 9.102e-02 1.042e-02 ----------------------------Description of solution---------------------------- pH = 3.089 Charge balance - pe = 13.118 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 447 - Density (g/cm³) = 1.00438 + pe = 1.987 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 428 + Density (g/cm³) = 1.00438 Volume (L) = 1.04744 + Viscosity (mPa s) = 0.54972 Activity of water = 0.980 - Ionic strength (mol/kgw) = 8.422e-04 + Ionic strength (mol/kgw) = 8.423e-04 Mass of water (kg) = 9.983e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.221e+00 - Temperature (°C) = 50.00 + Temperature (°C) = 50.00 Pressure (atm) = 144.52 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 44 Total H = 1.108304e+02 - Total O = 5.785389e+01 + Total O = 5.785404e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.422e-04 8.152e-04 -3.075 -3.089 -0.014 0.00 - OH- 7.674e-11 7.416e-11 -10.115 -10.130 -0.015 -3.96 + H+ 8.423e-04 8.152e-04 -3.075 -3.089 -0.014 0.00 + OH- 7.674e-11 7.415e-11 -10.115 -10.130 -0.015 -3.96 H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.12 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -108.529 -108.529 0.000 37.41 +C(-4) 3.329e-20 + CH4 3.329e-20 3.330e-20 -19.478 -19.478 0.000 37.41 C(4) 1.221e+00 CO2 1.125e+00 1.126e+00 0.051 0.051 0.000 35.50 (CO2)2 4.756e-02 4.757e-02 -1.323 -1.323 0.000 71.01 - HCO3- 8.422e-04 8.143e-04 -3.075 -3.089 -0.015 25.88 - CO3-2 8.993e-11 7.859e-11 -10.046 -10.105 -0.059 -4.00 -H(0) 3.713e-36 - H2 1.856e-36 1.857e-36 -35.731 -35.731 0.000 28.52 -O(0) 4.860e-14 - O2 2.430e-14 2.431e-14 -13.614 -13.614 0.000 31.61 + HCO3- 8.423e-04 8.144e-04 -3.075 -3.089 -0.015 25.86 + CO3-2 8.882e-11 7.762e-11 -10.051 -10.110 -0.059 -1.73 +H(0) 6.801e-14 + H2 3.401e-14 3.401e-14 -13.468 -13.468 0.000 28.52 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -58.140 -58.140 0.000 31.61 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 145 atm) - CH4(g) -105.48 -108.53 -3.05 CH4 + CH4(g) -16.43 -19.48 -3.05 CH4 CO2(g) 1.85 0.05 -1.79 CO2 Pressure 143.6 atm, phi 0.488 - H2(g) -32.53 -35.73 -3.20 H2 + H2(g) -10.26 -13.47 -3.20 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148 - O2(g) -10.51 -13.61 -3.10 O2 + O2(g) -55.04 -58.14 -3.10 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4411,52 +4451,53 @@ H2O(g) 0.01 1.031e+00 0.129 9.102e-02 1.020e-01 1.094e-02 ----------------------------Description of solution---------------------------- pH = 3.081 Charge balance - pe = 13.143 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 455 - Density (g/cm³) = 1.00524 + pe = 1.979 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 435 + Density (g/cm³) = 1.00524 Volume (L) = 1.04738 + Viscosity (mPa s) = 0.55006 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.568e-04 Mass of water (kg) = 9.981e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.245e+00 - Temperature (°C) = 50.00 + Temperature (°C) = 50.00 Pressure (atm) = 160.38 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 46 + Iterations = 42 Total H = 1.108085e+02 - Total O = 5.789009e+01 + Total O = 5.789024e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 8.568e-04 8.291e-04 -3.067 -3.081 -0.014 0.00 OH- 7.645e-11 7.385e-11 -10.117 -10.132 -0.015 -3.97 H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.11 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -108.668 -108.668 0.000 37.42 +C(-4) 4.372e-20 + CH4 4.372e-20 4.373e-20 -19.359 -19.359 0.000 37.42 C(4) 1.245e+00 CO2 1.146e+00 1.146e+00 0.059 0.059 0.000 35.49 (CO2)2 4.929e-02 4.930e-02 -1.307 -1.307 0.000 70.97 - HCO3- 8.568e-04 8.282e-04 -3.067 -3.082 -0.015 25.90 - CO3-2 9.157e-11 7.995e-11 -10.038 -10.097 -0.059 -3.86 -H(0) 3.373e-36 - H2 1.686e-36 1.687e-36 -35.773 -35.773 0.000 28.51 -O(0) 5.704e-14 - O2 2.852e-14 2.852e-14 -13.545 -13.545 0.000 31.58 + HCO3- 8.568e-04 8.282e-04 -3.067 -3.082 -0.015 25.88 + CO3-2 9.032e-11 7.885e-11 -10.044 -10.103 -0.059 -1.58 +H(0) 7.165e-14 + H2 3.582e-14 3.583e-14 -13.446 -13.446 0.000 28.51 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -58.199 -58.199 0.000 31.58 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 160 atm) - CH4(g) -105.61 -108.67 -3.06 CH4 + CH4(g) -16.30 -19.36 -3.06 CH4 CO2(g) 1.86 0.06 -1.80 CO2 Pressure 159.3 atm, phi 0.457 - H2(g) -32.56 -35.77 -3.21 H2 + H2(g) -10.23 -13.45 -3.21 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129 - O2(g) -10.43 -13.54 -3.11 O2 + O2(g) -55.09 -58.20 -3.11 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4484,7 +4525,7 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 180.61 atmospheres (Peng-Robinson calculation) +Total pressure: 180.60 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.94e-02 liters/mole P * Vm / RT: 0.40435 (Compressibility Factor Z) @@ -4505,52 +4546,53 @@ H2O(g) 0.08 1.215e+00 0.111 1.020e-01 1.133e-01 1.134e-02 ----------------------------Description of solution---------------------------- pH = 3.073 Charge balance - pe = 13.160 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 464 - Density (g/cm³) = 1.00631 - Volume (L) = 1.04723 + pe = 1.992 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 444 + Density (g/cm³) = 1.00631 + Volume (L) = 1.04724 + Viscosity (mPa s) = 0.55050 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.744e-04 Mass of water (kg) = 9.979e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.272e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 180.61 - Electrical balance (eq) = -1.213e-09 + Temperature (°C) = 50.00 + Pressure (atm) = 180.60 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 57 + Iterations = 55 Total H = 1.107858e+02 - Total O = 5.793222e+01 + Total O = 5.793238e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.744e-04 8.459e-04 -3.058 -3.073 -0.014 0.00 + H+ 8.744e-04 8.460e-04 -3.058 -3.073 -0.014 0.00 OH- 7.619e-11 7.358e-11 -10.118 -10.133 -0.015 -3.99 H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.09 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -108.740 -108.740 0.000 37.43 +C(-4) 4.061e-20 + CH4 4.061e-20 4.062e-20 -19.391 -19.391 0.000 37.43 C(4) 1.272e+00 CO2 1.169e+00 1.169e+00 0.068 0.068 0.000 35.47 (CO2)2 5.130e-02 5.131e-02 -1.290 -1.290 0.000 70.93 - HCO3- 8.744e-04 8.450e-04 -3.058 -3.073 -0.015 25.93 - CO3-2 9.369e-11 8.170e-11 -10.028 -10.088 -0.059 -3.69 -H(0) 3.174e-36 - H2 1.587e-36 1.587e-36 -35.799 -35.799 0.000 28.51 -O(0) 6.185e-14 - O2 3.092e-14 3.093e-14 -13.510 -13.510 0.000 31.53 + HCO3- 8.744e-04 8.450e-04 -3.058 -3.073 -0.015 25.92 + CO3-2 9.224e-11 8.043e-11 -10.035 -10.095 -0.059 -1.39 +H(0) 6.898e-14 + H2 3.449e-14 3.449e-14 -13.462 -13.462 0.000 28.51 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -58.184 -58.184 0.000 31.53 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 181 atm) - CH4(g) -105.67 -108.74 -3.07 CH4 + CH4(g) -16.32 -19.39 -3.07 CH4 CO2(g) 1.88 0.07 -1.82 CO2 Pressure 179.4 atm, phi 0.426 - H2(g) -32.58 -35.80 -3.22 H2 + H2(g) -10.24 -13.46 -3.22 H2 H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111 - O2(g) -10.39 -13.51 -3.12 O2 + O2(g) -55.06 -58.18 -3.12 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4581,7 +4623,7 @@ Reaction 1. Total pressure: 206.19 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.61e-02 liters/mole - P * Vm / RT: 0.43622 (Compressibility Factor Z) + P * Vm / RT: 0.43621 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -4599,52 +4641,53 @@ H2O(g) 0.16 1.445e+00 0.095 1.133e-01 1.249e-01 1.161e-02 ----------------------------Description of solution---------------------------- pH = 3.062 Charge balance - pe = 13.187 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 474 - Density (g/cm³) = 1.00762 + pe = 2.109 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 454 + Density (g/cm³) = 1.00763 Volume (L) = 1.04697 + Viscosity (mPa s) = 0.55105 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.957e-04 Mass of water (kg) = 9.977e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.303e+00 - Temperature (°C) = 50.00 + Temperature (°C) = 50.00 Pressure (atm) = 206.19 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 66 + Iterations = 65 Total H = 1.107626e+02 - Total O = 5.798083e+01 + Total O = 5.798100e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.957e-04 8.663e-04 -3.048 -3.062 -0.015 0.00 + H+ 8.957e-04 8.662e-04 -3.048 -3.062 -0.015 0.00 OH- 7.600e-11 7.337e-11 -10.119 -10.134 -0.015 -4.02 H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -108.880 -108.879 0.000 37.44 +C(-4) 5.623e-21 + CH4 5.623e-21 5.624e-21 -20.250 -20.250 0.000 37.44 C(4) 1.303e+00 CO2 1.195e+00 1.195e+00 0.077 0.077 0.000 35.44 (CO2)2 5.359e-02 5.360e-02 -1.271 -1.271 0.000 70.88 HCO3- 8.957e-04 8.653e-04 -3.048 -3.063 -0.015 25.96 - CO3-2 9.640e-11 8.394e-11 -10.016 -10.076 -0.060 -3.47 -H(0) 2.859e-36 - H2 1.430e-36 1.430e-36 -35.845 -35.845 0.000 28.49 -O(0) 7.240e-14 - O2 3.620e-14 3.621e-14 -13.441 -13.441 0.000 31.48 + CO3-2 9.469e-11 8.246e-11 -10.024 -10.084 -0.060 -1.15 +H(0) 4.108e-14 + H2 2.054e-14 2.054e-14 -13.687 -13.687 0.000 28.49 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.756 -57.756 0.000 31.48 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 206 atm) - CH4(g) -105.79 -108.88 -3.09 CH4 + CH4(g) -17.16 -20.25 -3.09 CH4 CO2(g) 1.91 0.08 -1.83 CO2 Pressure 204.7 atm, phi 0.394 - H2(g) -32.61 -35.84 -3.23 H2 + H2(g) -10.46 -13.69 -3.23 H2 H2O(g) -0.86 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095 - O2(g) -10.31 -13.44 -3.14 O2 + O2(g) -54.62 -57.76 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4672,10 +4715,10 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 238.32 atmospheres (Peng-Robinson calculation) +Total pressure: 238.31 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.32e-02 liters/mole - P * Vm / RT: 0.47796 (Compressibility Factor Z) + P * Vm / RT: 0.47795 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -4693,52 +4736,53 @@ H2O(g) 0.24 1.731e+00 0.081 1.249e-01 1.366e-01 1.171e-02 ----------------------------Description of solution---------------------------- pH = 3.050 Charge balance - pe = 13.190 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 487 - Density (g/cm³) = 1.00924 - Volume (L) = 1.04655 + pe = 2.269 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 466 + Density (g/cm³) = 1.00924 + Volume (L) = 1.04656 + Viscosity (mPa s) = 0.55176 Activity of water = 0.978 - Ionic strength (mol/kgw) = 9.214e-04 + Ionic strength (mol/kgw) = 9.213e-04 Mass of water (kg) = 9.975e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.337e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 238.32 - Electrical balance (eq) = -1.213e-09 + Temperature (°C) = 50.00 + Pressure (atm) = 238.31 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 76 + Iterations = 74 Total H = 1.107392e+02 - Total O = 5.803639e+01 + Total O = 5.803656e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.214e-04 8.908e-04 -3.036 -3.050 -0.015 0.00 - OH- 7.591e-11 7.325e-11 -10.120 -10.135 -0.015 -4.04 + H+ 9.213e-04 8.907e-04 -3.036 -3.050 -0.015 0.00 + OH- 7.591e-11 7.326e-11 -10.120 -10.135 -0.015 -4.04 H2O 5.551e+01 9.782e-01 1.744 -0.010 0.000 18.05 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -108.815 -108.815 0.000 37.46 +C(-4) 3.585e-22 + CH4 3.585e-22 3.586e-22 -21.445 -21.445 0.000 37.46 C(4) 1.337e+00 CO2 1.223e+00 1.224e+00 0.088 0.088 0.000 35.41 (CO2)2 5.620e-02 5.621e-02 -1.250 -1.250 0.000 70.81 - HCO3- 9.214e-04 8.897e-04 -3.036 -3.051 -0.015 26.00 - CO3-2 9.985e-11 8.681e-11 -10.001 -10.061 -0.061 -3.20 -H(0) 2.882e-36 - H2 1.441e-36 1.441e-36 -35.841 -35.841 0.000 28.48 -O(0) 6.684e-14 - O2 3.342e-14 3.343e-14 -13.476 -13.476 0.000 31.42 + HCO3- 9.213e-04 8.897e-04 -3.036 -3.051 -0.015 26.01 + CO3-2 9.780e-11 8.502e-11 -10.010 -10.070 -0.061 -0.86 +H(0) 2.005e-14 + H2 1.003e-14 1.003e-14 -13.999 -13.999 0.000 28.48 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.161 -57.161 0.000 31.42 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 238 atm) - CH4(g) -105.71 -108.82 -3.10 CH4 + CH4(g) -18.34 -21.45 -3.10 CH4 CO2(g) 1.94 0.09 -1.85 CO2 Pressure 236.6 atm, phi 0.365 - H2(g) -32.59 -35.84 -3.25 H2 + H2(g) -10.75 -14.00 -3.25 H2 H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081 - O2(g) -10.32 -13.48 -3.15 O2 + O2(g) -54.01 -57.16 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4776,7 +4820,7 @@ Total pressure: 278.39 atmospheres (Peng-Robinson calculation) Component log P P phi Initial Final Delta CO2(g) 2.44 2.763e+02 0.338 1.867e+01 1.963e+01 9.627e-01 -H2O(g) 0.32 2.087e+00 0.069 1.366e-01 1.482e-01 1.162e-02 +H2O(g) 0.32 2.086e+00 0.069 1.366e-01 1.482e-01 1.162e-02 -----------------------------Solution composition------------------------------ @@ -4787,52 +4831,53 @@ H2O(g) 0.32 2.087e+00 0.069 1.366e-01 1.482e-01 1.162e-02 ----------------------------Description of solution---------------------------- pH = 3.036 Charge balance - pe = 13.220 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 503 - Density (g/cm³) = 1.01120 + pe = 2.093 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 481 + Density (g/cm³) = 1.01120 Volume (L) = 1.04594 + Viscosity (mPa s) = 0.55265 Activity of water = 0.978 - Ionic strength (mol/kgw) = 9.524e-04 + Ionic strength (mol/kgw) = 9.522e-04 Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.374e+00 - Temperature (°C) = 50.00 + Temperature (°C) = 50.00 Pressure (atm) = 278.39 Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 88 + Iterations = 86 Total H = 1.107160e+02 - Total O = 5.809927e+01 + Total O = 5.809945e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.524e-04 9.203e-04 -3.021 -3.036 -0.015 0.00 - OH- 7.596e-11 7.327e-11 -10.119 -10.135 -0.016 -4.08 + H+ 9.522e-04 9.202e-04 -3.021 -3.036 -0.015 0.00 + OH- 7.597e-11 7.328e-11 -10.119 -10.135 -0.016 -4.08 H2O 5.551e+01 9.776e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -108.951 -108.951 0.000 37.48 +C(-4) 1.157e-20 + CH4 1.157e-20 1.158e-20 -19.936 -19.936 0.000 37.48 C(4) 1.374e+00 CO2 1.255e+00 1.255e+00 0.099 0.099 0.000 35.37 (CO2)2 5.915e-02 5.916e-02 -1.228 -1.228 0.000 70.73 - HCO3- 9.524e-04 9.192e-04 -3.021 -3.037 -0.015 26.04 - CO3-2 1.042e-10 9.045e-11 -9.982 -10.044 -0.062 -2.86 -H(0) 2.574e-36 - H2 1.287e-36 1.287e-36 -35.891 -35.890 0.000 28.46 -O(0) 7.740e-14 - O2 3.870e-14 3.871e-14 -13.412 -13.412 0.000 31.34 + HCO3- 9.522e-04 9.191e-04 -3.021 -3.037 -0.015 26.08 + CO3-2 1.017e-10 8.828e-11 -9.993 -10.054 -0.062 -0.51 +H(0) 4.614e-14 + H2 2.307e-14 2.308e-14 -13.637 -13.637 0.000 28.46 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.919 -57.919 0.000 31.34 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 278 atm) - CH4(g) -105.82 -108.95 -3.13 CH4 + CH4(g) -16.81 -19.94 -3.13 CH4 CO2(g) 1.97 0.10 -1.87 CO2 Pressure 276.3 atm, phi 0.338 - H2(g) -32.62 -35.89 -3.27 H2 + H2(g) -10.37 -13.64 -3.27 H2 H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069 - O2(g) -10.24 -13.41 -3.17 O2 + O2(g) -54.75 -57.92 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4846,6 +4891,18 @@ WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying increased tolerance 1e-14 ... + Using solution 1. Using gas phase 1. Using temperature 2. @@ -4867,7 +4924,7 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 328.13 atmospheres (Peng-Robinson calculation) +Total pressure: 328.12 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.82e-02 liters/mole P * Vm / RT: 0.59639 (Compressibility Factor Z) @@ -4888,52 +4945,53 @@ H2O(g) 0.40 2.523e+00 0.059 1.482e-01 1.595e-01 1.130e-02 ----------------------------Description of solution---------------------------- pH = 3.020 Charge balance - pe = 14.375 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 522 - Density (g/cm³) = 1.01357 - Volume (L) = 1.04506 + pe = 1.050 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 499 + Density (g/cm³) = 1.01357 + Volume (L) = 1.04507 + Viscosity (mPa s) = 0.55377 Activity of water = 0.977 - Ionic strength (mol/kgw) = 9.899e-04 + Ionic strength (mol/kgw) = 9.895e-04 Mass of water (kg) = 9.971e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.416e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 328.13 - Electrical balance (eq) = -1.212e-09 + Temperature (°C) = 50.00 + Pressure (atm) = 328.12 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 39 (542 overall) Total H = 1.106934e+02 - Total O = 5.816978e+01 + Total O = 5.816997e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.899e-04 9.560e-04 -3.004 -3.020 -0.015 0.00 - OH- 7.622e-11 7.347e-11 -10.118 -10.134 -0.016 -4.12 + H+ 9.895e-04 9.557e-04 -3.005 -3.020 -0.015 0.00 + OH- 7.624e-11 7.349e-11 -10.118 -10.134 -0.016 -4.12 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 17.98 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -118.083 -118.083 0.000 37.50 +C(-4) 3.320e-12 + CH4 3.320e-12 3.321e-12 -11.479 -11.479 0.000 37.50 C(4) 1.416e+00 - CO2 1.290e+00 1.290e+00 0.110 0.111 0.000 35.32 + CO2 1.290e+00 1.290e+00 0.111 0.111 0.000 35.32 (CO2)2 6.246e-02 6.248e-02 -1.204 -1.204 0.000 70.63 - HCO3- 9.899e-04 9.548e-04 -3.004 -3.020 -0.016 26.10 - CO3-2 1.098e-10 9.508e-11 -9.959 -10.022 -0.063 -2.46 -H(0) 1.285e-38 - H2 6.426e-39 6.427e-39 -38.192 -38.192 0.000 28.45 -O(0) 2.812e-09 - O2 1.406e-09 1.406e-09 -8.852 -8.852 0.000 31.25 + HCO3- 9.895e-04 9.545e-04 -3.005 -3.020 -0.016 26.15 + CO3-2 1.067e-10 9.238e-11 -9.972 -10.034 -0.063 -0.08 +H(0) 5.756e-12 + H2 2.878e-12 2.879e-12 -11.541 -11.541 0.000 28.45 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.154 -62.154 0.000 31.25 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 328 atm) - CH4(g) -114.92 -118.08 -3.16 CH4 + CH4(g) -8.32 -11.48 -3.16 CH4 CO2(g) 2.01 0.11 -1.90 CO2 Pressure 325.6 atm, phi 0.315 - H2(g) -34.90 -38.19 -3.29 H2 + H2(g) -8.25 -11.54 -3.29 H2 H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059 - O2(g) -5.65 -8.85 -3.20 O2 + O2(g) -58.96 -62.15 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4968,10 +5026,10 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 389.63 atmospheres (Peng-Robinson calculation) +Total pressure: 389.62 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.61e-02 liters/mole - P * Vm / RT: 0.67666 (Compressibility Factor Z) + P * Vm / RT: 0.67665 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -4988,53 +5046,54 @@ H2O(g) 0.48 3.055e+00 0.050 1.595e-01 1.702e-01 1.071e-02 ----------------------------Description of solution---------------------------- - pH = 3.000 Charge balance - pe = 14.394 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 544 - Density (g/cm³) = 1.01643 - Volume (L) = 1.04386 + pH = 3.001 Charge balance + pe = 1.065 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 520 + Density (g/cm³) = 1.01643 + Volume (L) = 1.04387 + Viscosity (mPa s) = 0.55518 Activity of water = 0.976 Ionic strength (mol/kgw) = 1.035e-03 Mass of water (kg) = 9.969e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.461e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 389.63 - Electrical balance (eq) = -1.212e-09 + Temperature (°C) = 50.00 + Pressure (atm) = 389.62 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 36 (137 overall) Total H = 1.106719e+02 - Total O = 5.824809e+01 + Total O = 5.824829e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.035e-03 9.993e-04 -2.985 -3.000 -0.015 0.00 - OH- 7.675e-11 7.393e-11 -10.115 -10.131 -0.016 -4.17 + H+ 1.035e-03 9.987e-04 -2.985 -3.001 -0.015 0.00 + OH- 7.679e-11 7.398e-11 -10.115 -10.131 -0.016 -4.17 H2O 5.551e+01 9.763e-01 1.744 -0.010 0.000 17.94 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -118.100 -118.100 0.000 37.52 +C(-4) 3.353e-12 + CH4 3.353e-12 3.354e-12 -11.475 -11.474 0.000 37.52 C(4) 1.461e+00 CO2 1.327e+00 1.328e+00 0.123 0.123 0.000 35.26 (CO2)2 6.615e-02 6.616e-02 -1.179 -1.179 0.000 70.51 - HCO3- 1.035e-03 9.980e-04 -2.985 -3.001 -0.016 26.17 - CO3-2 1.169e-10 1.010e-10 -9.932 -9.996 -0.064 -1.98 -H(0) 1.209e-38 - H2 6.047e-39 6.048e-39 -38.218 -38.218 0.000 28.42 -O(0) 2.813e-09 - O2 1.406e-09 1.407e-09 -8.852 -8.852 0.000 31.14 + HCO3- 1.035e-03 9.974e-04 -2.985 -3.001 -0.016 26.25 + CO3-2 1.130e-10 9.757e-11 -9.947 -10.011 -0.064 0.44 +H(0) 5.483e-12 + H2 2.741e-12 2.742e-12 -11.562 -11.562 0.000 28.42 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.165 -62.165 0.000 31.14 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 390 atm) - CH4(g) -114.90 -118.10 -3.20 CH4 + CH4(g) -8.28 -11.47 -3.20 CH4 CO2(g) 2.06 0.12 -1.94 CO2 Pressure 386.6 atm, phi 0.296 - H2(g) -34.90 -38.22 -3.32 H2 + H2(g) -8.24 -11.56 -3.32 H2 H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.1 atm, phi 0.050 - O2(g) -5.62 -8.85 -3.23 O2 + O2(g) -58.94 -62.16 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5069,73 +5128,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 464.74 atmospheres (Peng-Robinson calculation) +Total pressure: 465.50 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.41e-02 liters/mole - P * Vm / RT: 0.77367 (Compressibility Factor Z) + P * Vm / RT: 0.77414 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.66 4.615e+02 0.282 2.154e+01 2.249e+01 9.504e-01 -H2O(g) 0.51 3.251e+00 0.050 1.702e-01 1.585e-01 -1.176e-02 +CO2(g) 2.66 4.618e+02 0.282 2.154e+01 2.250e+01 9.520e-01 +H2O(g) 0.57 3.696e+00 0.044 1.702e-01 1.801e-01 9.820e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.510e+00 1.506e+00 + C 1.509e+00 1.504e+00 ----------------------------Description of solution---------------------------- pH = 2.978 Charge balance - pe = 14.415 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 571 - Density (g/cm³) = 1.01983 - Volume (L) = 1.04273 + pe = 1.082 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 546 + Density (g/cm³) = 1.01986 + Volume (L) = 1.04226 + Viscosity (mPa s) = 0.55696 Activity of water = 0.976 - Ionic strength (mol/kgw) = 1.091e-03 - Mass of water (kg) = 9.971e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.510e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 464.74 - Electrical balance (eq) = -1.212e-09 + Ionic strength (mol/kgw) = 1.090e-03 + Mass of water (kg) = 9.967e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.509e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 465.50 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.106955e+02 - Total O = 5.835905e+01 + Iterations = 36 (137 overall) + Total H = 1.106523e+02 + Total O = 5.833443e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.091e-03 1.052e-03 -2.962 -2.978 -0.016 0.00 - OH- 7.762e-11 7.471e-11 -10.110 -10.127 -0.017 -4.22 + H+ 1.090e-03 1.051e-03 -2.963 -2.978 -0.016 0.00 + OH- 7.774e-11 7.483e-11 -10.109 -10.126 -0.017 -4.22 H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.88 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -118.123 -118.122 0.000 37.55 -C(4) 1.510e+00 - CO2 1.368e+00 1.369e+00 0.136 0.136 0.000 35.19 - (CO2)2 7.030e-02 7.032e-02 -1.153 -1.153 0.000 70.37 - HCO3- 1.091e-03 1.051e-03 -2.962 -2.979 -0.016 26.25 - CO3-2 1.260e-10 1.084e-10 -9.900 -9.965 -0.065 -1.42 -H(0) 1.123e-38 - H2 5.616e-39 5.618e-39 -38.251 -38.250 0.000 28.40 -O(0) 2.812e-09 - O2 1.406e-09 1.406e-09 -8.852 -8.852 0.000 31.01 +C(-4) 3.393e-12 + CH4 3.393e-12 3.394e-12 -11.469 -11.469 0.000 37.55 +C(4) 1.509e+00 + CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 35.18 + (CO2)2 7.022e-02 7.023e-02 -1.154 -1.153 0.000 70.37 + HCO3- 1.090e-03 1.050e-03 -2.963 -2.979 -0.016 26.36 + CO3-2 1.210e-10 1.041e-10 -9.917 -9.982 -0.065 1.04 +H(0) 5.171e-12 + H2 2.586e-12 2.586e-12 -11.587 -11.587 0.000 28.39 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.179 -62.179 0.000 31.01 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 465 atm) + Phase SI** log IAP log K(323 K, 466 atm) - CH4(g) -114.88 -118.12 -3.24 CH4 - CO2(g) 2.11 0.14 -1.98 CO2 Pressure 461.5 atm, phi 0.282 - H2(g) -34.90 -38.25 -3.35 H2 - H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.3 atm, phi 0.050 - O2(g) -5.59 -8.85 -3.27 O2 + CH4(g) -8.22 -11.47 -3.25 CH4 + CO2(g) 2.11 0.14 -1.98 CO2 Pressure 461.8 atm, phi 0.282 + H2(g) -8.23 -11.59 -3.35 H2 + H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044 + O2(g) -58.91 -62.18 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5170,73 +5230,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 556.93 atmospheres (Peng-Robinson calculation) +Total pressure: 559.08 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.24e-02 liters/mole - P * Vm / RT: 0.89038 (Compressibility Factor Z) + Molar volume: 4.23e-02 liters/mole + P * Vm / RT: 0.89211 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.74 5.535e+02 0.274 2.249e+01 2.344e+01 9.475e-01 -H2O(g) 0.54 3.452e+00 0.050 1.585e-01 1.462e-01 -1.226e-02 +CO2(g) 2.74 5.546e+02 0.274 2.250e+01 2.344e+01 9.489e-01 +H2O(g) 0.65 4.462e+00 0.039 1.801e-01 1.886e-01 8.574e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.562e+00 1.558e+00 + C 1.561e+00 1.555e+00 ----------------------------Description of solution---------------------------- - pH = 2.952 Charge balance - pe = 14.439 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 604 - Density (g/cm³) = 1.02388 - Volume (L) = 1.04108 + pH = 2.953 Charge balance + pe = 1.102 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 578 + Density (g/cm³) = 1.02396 + Volume (L) = 1.04013 + Viscosity (mPa s) = 0.55922 Activity of water = 0.975 - Ionic strength (mol/kgw) = 1.158e-03 - Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.562e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 556.93 - Electrical balance (eq) = -1.212e-09 + Ionic strength (mol/kgw) = 1.157e-03 + Mass of water (kg) = 9.966e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.561e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 559.08 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.107200e+02 - Total O = 5.847637e+01 + Iterations = 36 (137 overall) + Total H = 1.106352e+02 + Total O = 5.842815e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.158e-03 1.116e-03 -2.936 -2.952 -0.016 0.00 - OH- 7.901e-11 7.597e-11 -10.102 -10.119 -0.017 -4.28 + H+ 1.157e-03 1.115e-03 -2.937 -2.953 -0.016 0.00 + OH- 7.922e-11 7.618e-11 -10.101 -10.118 -0.017 -4.28 H2O 5.551e+01 9.747e-01 1.744 -0.011 0.000 17.82 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -118.152 -118.152 0.000 37.58 -C(4) 1.562e+00 - CO2 1.412e+00 1.412e+00 0.150 0.150 0.000 35.10 - (CO2)2 7.482e-02 7.484e-02 -1.126 -1.126 0.000 70.20 - HCO3- 1.158e-03 1.115e-03 -2.936 -2.953 -0.017 26.35 - CO3-2 1.375e-10 1.180e-10 -9.862 -9.928 -0.067 -0.75 -H(0) 1.026e-38 - H2 5.131e-39 5.133e-39 -38.290 -38.290 0.000 28.36 -O(0) 2.811e-09 - O2 1.406e-09 1.406e-09 -8.852 -8.852 0.000 30.86 +C(-4) 3.438e-12 + CH4 3.438e-12 3.439e-12 -11.464 -11.464 0.000 37.58 +C(4) 1.561e+00 + CO2 1.410e+00 1.410e+00 0.149 0.149 0.000 35.10 + (CO2)2 7.466e-02 7.468e-02 -1.127 -1.127 0.000 70.20 + HCO3- 1.157e-03 1.113e-03 -2.937 -2.953 -0.017 26.49 + CO3-2 1.311e-10 1.125e-10 -9.882 -9.949 -0.067 1.76 +H(0) 4.818e-12 + H2 2.409e-12 2.410e-12 -11.618 -11.618 0.000 28.36 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.197 -62.197 0.000 30.85 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 557 atm) + Phase SI** log IAP log K(323 K, 559 atm) - CH4(g) -114.85 -118.15 -3.30 CH4 - CO2(g) 2.18 0.15 -2.03 CO2 Pressure 553.5 atm, phi 0.274 - H2(g) -34.90 -38.29 -3.39 H2 - H2O(g) -0.76 -0.01 0.75 H2O Pressure 3.5 atm, phi 0.050 - O2(g) -5.54 -8.85 -3.31 O2 + CH4(g) -8.16 -11.46 -3.30 CH4 + CO2(g) 2.18 0.15 -2.03 CO2 Pressure 554.6 atm, phi 0.274 + H2(g) -8.22 -11.62 -3.40 H2 + H2O(g) -0.76 -0.01 0.75 H2O Pressure 4.5 atm, phi 0.039 + O2(g) -58.88 -62.20 -3.31 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5271,73 +5332,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 670.45 atmospheres (Peng-Robinson calculation) +Total pressure: 674.65 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.08e-02 liters/mole - P * Vm / RT: 1.03100 (Compressibility Factor Z) + Molar volume: 4.07e-02 liters/mole + P * Vm / RT: 1.03479 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.82 6.667e+02 0.272 2.344e+01 2.439e+01 9.452e-01 -H2O(g) 0.57 3.716e+00 0.050 1.462e-01 1.359e-01 -1.032e-02 +CO2(g) 2.83 6.693e+02 0.272 2.344e+01 2.439e+01 9.462e-01 +H2O(g) 0.73 5.366e+00 0.035 1.886e-01 1.956e-01 6.925e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.617e+00 1.613e+00 + C 1.615e+00 1.609e+00 ----------------------------Description of solution---------------------------- pH = 2.923 Charge balance - pe = 14.466 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 644 - Density (g/cm³) = 1.02870 - Volume (L) = 1.03873 + pe = 1.124 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 616 + Density (g/cm³) = 1.02885 + Volume (L) = 1.03737 + Viscosity (mPa s) = 0.56211 Activity of water = 0.974 - Ionic strength (mol/kgw) = 1.241e-03 - Mass of water (kg) = 9.975e-01 - Total alkalinity (eq/kg) = 1.214e-09 - Total CO2 (mol/kg) = 1.617e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 670.45 - Electrical balance (eq) = -1.211e-09 + Ionic strength (mol/kgw) = 1.240e-03 + Mass of water (kg) = 9.965e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.615e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 674.65 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.107406e+02 - Total O = 5.859638e+01 + Iterations = 36 (137 overall) + Total H = 1.106213e+02 + Total O = 5.852889e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.241e-03 1.195e-03 -2.906 -2.923 -0.016 0.00 - OH- 8.110e-11 7.790e-11 -10.091 -10.108 -0.017 -4.35 - H2O 5.551e+01 9.738e-01 1.744 -0.012 0.000 17.74 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -118.192 -118.192 0.000 37.61 -C(4) 1.617e+00 - CO2 1.456e+00 1.457e+00 0.163 0.163 0.000 35.00 - (CO2)2 7.966e-02 7.968e-02 -1.099 -1.099 0.000 70.00 - HCO3- 1.241e-03 1.193e-03 -2.906 -2.923 -0.017 26.46 - CO3-2 1.525e-10 1.303e-10 -9.817 -9.885 -0.068 0.03 -H(0) 9.186e-39 - H2 4.593e-39 4.594e-39 -38.338 -38.338 0.000 28.33 -O(0) 2.811e-09 - O2 1.405e-09 1.406e-09 -8.852 -8.852 0.000 30.68 + H+ 1.240e-03 1.194e-03 -2.907 -2.923 -0.016 0.00 + OH- 8.146e-11 7.825e-11 -10.089 -10.107 -0.017 -4.35 + H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 17.74 +C(-4) 3.488e-12 + CH4 3.488e-12 3.489e-12 -11.457 -11.457 0.000 37.61 +C(4) 1.615e+00 + CO2 1.455e+00 1.455e+00 0.163 0.163 0.000 35.00 + (CO2)2 7.945e-02 7.947e-02 -1.100 -1.100 0.000 69.99 + HCO3- 1.240e-03 1.192e-03 -2.907 -2.924 -0.017 26.65 + CO3-2 1.441e-10 1.231e-10 -9.841 -9.910 -0.068 2.59 +H(0) 4.421e-12 + H2 2.211e-12 2.211e-12 -11.655 -11.655 0.000 28.33 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.221 -62.220 0.000 30.67 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 670 atm) + Phase SI** log IAP log K(323 K, 675 atm) - CH4(g) -114.82 -118.19 -3.37 CH4 - CO2(g) 2.26 0.16 -2.09 CO2 Pressure 666.7 atm, phi 0.272 - H2(g) -34.89 -38.34 -3.45 H2 - H2O(g) -0.73 -0.01 0.72 H2O Pressure 3.7 atm, phi 0.050 - O2(g) -5.49 -8.85 -3.37 O2 + CH4(g) -8.08 -11.46 -3.37 CH4 + CO2(g) 2.26 0.16 -2.10 CO2 Pressure 669.3 atm, phi 0.272 + H2(g) -8.21 -11.66 -3.45 H2 + H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.4 atm, phi 0.035 + O2(g) -58.85 -62.22 -3.37 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5372,73 +5434,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 810.89 atmospheres (Peng-Robinson calculation) +Total pressure: 817.85 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 3.93e-02 liters/mole - P * Vm / RT: 1.20116 (Compressibility Factor Z) + Molar volume: 3.92e-02 liters/mole + P * Vm / RT: 1.20781 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.91 8.068e+02 0.278 2.439e+01 2.533e+01 9.436e-01 -H2O(g) 0.61 4.066e+00 0.050 1.359e-01 1.277e-01 -8.238e-03 +CO2(g) 2.91 8.114e+02 0.278 2.439e+01 2.534e+01 9.442e-01 +H2O(g) 0.81 6.418e+00 0.032 1.956e-01 2.004e-01 4.813e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.673e+00 1.669e+00 + C 1.671e+00 1.665e+00 ----------------------------Description of solution---------------------------- pH = 2.888 Charge balance - pe = 14.498 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 693 - Density (g/cm³) = 1.03445 - Volume (L) = 1.03551 + pe = 1.148 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 663 + Density (g/cm³) = 1.03469 + Volume (L) = 1.03380 + Viscosity (mPa s) = 0.56583 Activity of water = 0.973 - Ionic strength (mol/kgw) = 1.346e-03 - Mass of water (kg) = 9.977e-01 - Total alkalinity (eq/kg) = 1.214e-09 - Total CO2 (mol/kg) = 1.673e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 810.89 - Electrical balance (eq) = -1.211e-09 + Ionic strength (mol/kgw) = 1.344e-03 + Mass of water (kg) = 9.964e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.671e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 817.85 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.107571e+02 - Total O = 5.871749e+01 + Iterations = 36 (137 overall) + Total H = 1.106117e+02 + Total O = 5.863558e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.346e-03 1.294e-03 -2.871 -2.888 -0.017 0.00 - OH- 8.418e-11 8.075e-11 -10.075 -10.093 -0.018 -4.42 - H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 17.65 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -118.243 -118.243 0.000 37.65 -C(4) 1.673e+00 - CO2 1.502e+00 1.503e+00 0.177 0.177 0.000 34.88 - (CO2)2 8.477e-02 8.480e-02 -1.072 -1.072 0.000 69.77 - HCO3- 1.346e-03 1.292e-03 -2.871 -2.889 -0.018 26.60 - CO3-2 1.722e-10 1.463e-10 -9.764 -9.835 -0.071 0.93 -H(0) 8.012e-39 - H2 4.006e-39 4.007e-39 -38.397 -38.397 0.000 28.29 -O(0) 2.811e-09 - O2 1.405e-09 1.406e-09 -8.852 -8.852 0.000 30.48 + H+ 1.344e-03 1.293e-03 -2.872 -2.888 -0.017 0.00 + OH- 8.475e-11 8.130e-11 -10.072 -10.090 -0.018 -4.42 + H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 17.64 +C(-4) 3.540e-12 + CH4 3.540e-12 3.541e-12 -11.451 -11.451 0.000 37.65 +C(4) 1.671e+00 + CO2 1.501e+00 1.501e+00 0.176 0.176 0.000 34.88 + (CO2)2 8.454e-02 8.456e-02 -1.073 -1.073 0.000 69.76 + HCO3- 1.344e-03 1.291e-03 -2.872 -2.889 -0.018 26.83 + CO3-2 1.610e-10 1.368e-10 -9.793 -9.864 -0.071 3.56 +H(0) 3.980e-12 + H2 1.990e-12 1.991e-12 -11.701 -11.701 0.000 28.28 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.250 -62.250 0.000 30.47 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 811 atm) + Phase SI** log IAP log K(323 K, 818 atm) - CH4(g) -114.78 -118.24 -3.46 CH4 - CO2(g) 2.35 0.18 -2.17 CO2 Pressure 806.8 atm, phi 0.278 - H2(g) -34.89 -38.40 -3.51 H2 - H2O(g) -0.69 -0.01 0.68 H2O Pressure 4.1 atm, phi 0.050 - O2(g) -5.42 -8.85 -3.43 O2 + CH4(g) -7.99 -11.45 -3.46 CH4 + CO2(g) 2.35 0.18 -2.18 CO2 Pressure 811.4 atm, phi 0.278 + H2(g) -8.19 -11.70 -3.51 H2 + H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032 + O2(g) -58.81 -62.25 -3.44 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5510,16 +5573,15 @@ H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02 pH = 6.344 Charge balance pe = 7.913 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 0 - Density (g/cm³) = 0.97481 + Specific Conductance (µS/cm, 75°C) = 0 + Density (g/cm³) = 0.97481 Volume (L) = 1.02560 + Viscosity (mPa s) = 0.37740 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.534e-07 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 1.217e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 75.00 + Temperature (°C) = 75.00 Pressure (atm) = 0.38 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.13 @@ -5530,7 +5592,7 @@ H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.540e-07 4.536e-07 -6.343 -6.343 -0.000 -4.48 H+ 4.528e-07 4.524e-07 -6.344 -6.344 -0.000 0.00 @@ -5595,52 +5657,53 @@ H2O(g) -0.36 4.356e-01 0.874 1.332e-02 1.642e-02 3.100e-03 ----------------------------Description of solution---------------------------- pH = 3.465 Charge balance - pe = 10.803 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 234 - Density (g/cm³) = 0.97762 + pe = 10.794 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 217 + Density (g/cm³) = 0.97762 Volume (L) = 1.03384 + Viscosity (mPa s) = 0.37807 Activity of water = 0.996 Ionic strength (mol/kgw) = 3.505e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 2.500e-01 - Temperature (°C) = 75.00 + Temperature (°C) = 75.00 Pressure (atm) = 20.33 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.109796e+02 - Total O = 5.598961e+01 + Total O = 5.598962e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 3.505e-04 3.425e-04 -3.455 -3.465 -0.010 0.00 - OH- 6.207e-10 6.061e-10 -9.207 -9.217 -0.010 -4.53 + OH- 6.206e-10 6.060e-10 -9.207 -9.218 -0.010 -4.53 H2O 5.551e+01 9.958e-01 1.744 -0.002 0.000 18.46 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -96.569 -96.569 0.000 39.08 + CH4 0.000e+00 0.000e+00 -96.500 -96.500 0.000 39.08 C(4) 2.500e-01 CO2 2.422e-01 2.422e-01 -0.616 -0.616 0.000 37.04 (CO2)2 3.732e-03 3.732e-03 -2.428 -2.428 0.000 74.08 - HCO3- 3.505e-04 3.423e-04 -3.455 -3.466 -0.010 25.64 - CO3-2 8.420e-11 7.664e-11 -10.075 -10.116 -0.041 -8.14 -H(0) 2.640e-32 - H2 1.320e-32 1.320e-32 -31.879 -31.879 0.000 28.57 -O(0) 3.016e-15 - O2 1.508e-15 1.508e-15 -14.822 -14.822 0.000 32.93 + HCO3- 3.505e-04 3.424e-04 -3.455 -3.466 -0.010 25.37 + CO3-2 8.397e-11 7.644e-11 -10.076 -10.117 -0.041 -4.45 +H(0) 2.746e-32 + H2 1.373e-32 1.373e-32 -31.862 -31.862 0.000 28.57 +O(0) 2.786e-15 + O2 1.393e-15 1.393e-15 -14.856 -14.856 0.000 32.93 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 20 atm) - CH4(g) -93.54 -96.57 -3.02 CH4 + CH4(g) -93.48 -96.50 -3.02 CH4 CO2(g) 1.27 -0.62 -1.88 CO2 Pressure 19.9 atm, phi 0.933 - H2(g) -28.74 -31.88 -3.14 H2 + H2(g) -28.72 -31.86 -3.14 H2 H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.874 - O2(g) -11.71 -14.82 -3.11 O2 + O2(g) -11.75 -14.86 -3.11 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5689,52 +5752,53 @@ H2O(g) -0.30 4.993e-01 0.769 1.642e-02 2.026e-02 3.838e-03 ----------------------------Description of solution---------------------------- pH = 3.339 Charge balance - pe = 2.398 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 314 - Density (g/cm³) = 0.97995 + pe = 11.044 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 290 + Density (g/cm³) = 0.97995 Volume (L) = 1.04028 + Viscosity (mPa s) = 0.37860 Activity of water = 0.993 - Ionic strength (mol/kgw) = 4.702e-04 + Ionic strength (mol/kgw) = 4.703e-04 Mass of water (kg) = 9.996e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 4.496e-01 - Temperature (°C) = 75.00 + Temperature (°C) = 75.00 Pressure (atm) = 38.71 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 + Iterations = 28 Total H = 1.109719e+02 - Total O = 5.638483e+01 + Total O = 5.638485e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 4.702e-04 4.579e-04 -3.328 -3.339 -0.011 0.00 - OH- 4.713e-10 4.586e-10 -9.327 -9.339 -0.012 -4.59 + H+ 4.703e-04 4.580e-04 -3.328 -3.339 -0.011 0.00 + OH- 4.713e-10 4.585e-10 -9.327 -9.339 -0.012 -4.59 H2O 5.551e+01 9.925e-01 1.744 -0.003 0.000 18.45 -C(-4) 8.173e-29 - CH4 8.173e-29 8.174e-29 -28.088 -28.088 0.000 39.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -97.254 -97.254 0.000 39.07 C(4) 4.496e-01 CO2 4.260e-01 4.261e-01 -0.371 -0.371 0.000 37.01 (CO2)2 1.155e-02 1.155e-02 -1.937 -1.937 0.000 74.01 - HCO3- 4.702e-04 4.576e-04 -3.328 -3.339 -0.012 25.68 - CO3-2 8.724e-11 7.829e-11 -10.059 -10.106 -0.047 -7.92 -H(0) 2.982e-15 - H2 1.491e-15 1.491e-15 -14.826 -14.826 0.000 28.56 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -48.945 -48.945 0.000 32.88 + HCO3- 4.703e-04 4.577e-04 -3.328 -3.339 -0.012 25.42 + CO3-2 8.679e-11 7.788e-11 -10.062 -10.109 -0.047 -4.22 +H(0) 1.524e-32 + H2 7.619e-33 7.619e-33 -32.118 -32.118 0.000 28.56 +O(0) 8.689e-15 + O2 4.345e-15 4.345e-15 -14.362 -14.362 0.000 32.88 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 39 atm) - CH4(g) -25.05 -28.09 -3.04 CH4 + CH4(g) -94.22 -97.25 -3.04 CH4 CO2(g) 1.52 -0.37 -1.89 CO2 Pressure 38.2 atm, phi 0.875 - H2(g) -11.68 -14.83 -3.15 H2 + H2(g) -28.97 -32.12 -3.15 H2 H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.769 - O2(g) -45.83 -48.95 -3.12 O2 + O2(g) -11.25 -14.36 -3.12 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5783,52 +5847,53 @@ H2O(g) -0.24 5.707e-01 0.679 2.026e-02 2.494e-02 4.679e-03 ----------------------------Description of solution---------------------------- pH = 3.275 Charge balance - pe = 10.947 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 364 - Density (g/cm³) = 0.98185 + pe = 11.156 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 337 + Density (g/cm³) = 0.98185 Volume (L) = 1.04514 + Viscosity (mPa s) = 0.37908 Activity of water = 0.990 - Ionic strength (mol/kgw) = 5.460e-04 + Ionic strength (mol/kgw) = 5.461e-04 Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 6.050e-01 - Temperature (°C) = 75.00 + Temperature (°C) = 75.00 Pressure (atm) = 55.38 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 26 Total H = 1.109626e+02 - Total O = 5.669062e+01 + Total O = 5.669067e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.460e-04 5.308e-04 -3.263 -3.275 -0.012 0.00 - OH- 4.120e-10 4.000e-10 -9.385 -9.398 -0.013 -4.64 + H+ 5.461e-04 5.309e-04 -3.263 -3.275 -0.012 0.00 + OH- 4.119e-10 3.999e-10 -9.385 -9.398 -0.013 -4.64 H2O 5.551e+01 9.901e-01 1.744 -0.004 0.000 18.43 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -95.848 -95.848 0.000 39.07 + CH4 0.000e+00 0.000e+00 -97.526 -97.525 0.000 39.07 C(4) 6.050e-01 - CO2 5.639e-01 5.640e-01 -0.249 -0.249 0.000 36.98 + CO2 5.640e-01 5.640e-01 -0.249 -0.249 0.000 36.98 (CO2)2 2.024e-02 2.024e-02 -1.694 -1.694 0.000 73.95 - HCO3- 5.460e-04 5.304e-04 -3.263 -3.275 -0.013 25.71 - CO3-2 8.964e-11 7.981e-11 -10.048 -10.098 -0.050 -7.73 -H(0) 3.153e-32 - H2 1.576e-32 1.577e-32 -31.802 -31.802 0.000 28.55 -O(0) 1.958e-15 - O2 9.789e-16 9.790e-16 -15.009 -15.009 0.000 32.83 + HCO3- 5.461e-04 5.305e-04 -3.263 -3.275 -0.013 25.47 + CO3-2 8.897e-11 7.921e-11 -10.051 -10.101 -0.050 -4.01 +H(0) 1.200e-32 + H2 6.002e-33 6.003e-33 -32.222 -32.222 0.000 28.55 +O(0) 1.351e-14 + O2 6.753e-15 6.754e-15 -14.171 -14.170 0.000 32.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 55 atm) - CH4(g) -92.80 -95.85 -3.05 CH4 + CH4(g) -94.48 -97.53 -3.05 CH4 CO2(g) 1.66 -0.25 -1.90 CO2 Pressure 54.8 atm, phi 0.825 - H2(g) -28.65 -31.80 -3.16 H2 + H2(g) -29.07 -32.22 -3.16 H2 H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679 - O2(g) -11.88 -15.01 -3.13 O2 + O2(g) -11.05 -14.17 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5859,7 +5924,7 @@ Reaction 1. Total pressure: 70.32 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.02e-01 liters/mole - P * Vm / RT: 0.74428 (Compressibility Factor Z) + P * Vm / RT: 0.74429 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -5877,52 +5942,53 @@ H2O(g) -0.19 6.497e-01 0.601 2.494e-02 3.056e-02 5.615e-03 ----------------------------Description of solution---------------------------- pH = 3.236 Charge balance - pe = 11.250 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 398 - Density (g/cm³) = 0.98339 + pe = 11.195 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 369 + Density (g/cm³) = 0.98339 Volume (L) = 1.04871 + Viscosity (mPa s) = 0.37950 Activity of water = 0.988 - Ionic strength (mol/kgw) = 5.984e-04 + Ionic strength (mol/kgw) = 5.986e-04 Mass of water (kg) = 9.994e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 7.238e-01 - Temperature (°C) = 75.00 + Temperature (°C) = 75.00 Pressure (atm) = 70.32 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 + Iterations = 23 Total H = 1.109513e+02 - Total O = 5.692245e+01 + Total O = 5.692251e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.984e-04 5.810e-04 -3.223 -3.236 -0.013 0.00 - OH- 3.807e-10 3.692e-10 -9.419 -9.433 -0.013 -4.69 + H+ 5.986e-04 5.812e-04 -3.223 -3.236 -0.013 0.00 + OH- 3.806e-10 3.691e-10 -9.419 -9.433 -0.013 -4.69 H2O 5.551e+01 9.882e-01 1.744 -0.005 0.000 18.42 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.898 -97.898 0.000 39.07 + CH4 0.000e+00 0.000e+00 -97.456 -97.456 0.000 39.07 C(4) 7.238e-01 - CO2 6.666e-01 6.667e-01 -0.176 -0.176 0.000 36.95 + CO2 6.667e-01 6.667e-01 -0.176 -0.176 0.000 36.95 (CO2)2 2.828e-02 2.829e-02 -1.548 -1.548 0.000 73.90 - HCO3- 5.984e-04 5.805e-04 -3.223 -3.236 -0.013 25.74 - CO3-2 9.165e-11 8.118e-11 -10.038 -10.091 -0.053 -7.56 -H(0) 9.191e-33 - H2 4.596e-33 4.596e-33 -32.338 -32.338 0.000 28.54 -O(0) 2.232e-14 - O2 1.116e-14 1.116e-14 -13.952 -13.952 0.000 32.79 + HCO3- 5.986e-04 5.807e-04 -3.223 -3.236 -0.013 25.51 + CO3-2 9.078e-11 8.041e-11 -10.042 -10.095 -0.053 -3.83 +H(0) 1.185e-32 + H2 5.925e-33 5.926e-33 -32.227 -32.227 0.000 28.54 +O(0) 1.343e-14 + O2 6.714e-15 6.715e-15 -14.173 -14.173 0.000 32.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 70 atm) - CH4(g) -94.84 -97.90 -3.05 CH4 + CH4(g) -94.40 -97.46 -3.05 CH4 CO2(g) 1.74 -0.18 -1.91 CO2 Pressure 69.7 atm, phi 0.782 - H2(g) -29.17 -32.34 -3.16 H2 + H2(g) -29.06 -32.23 -3.16 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.601 - O2(g) -10.82 -13.95 -3.13 O2 + O2(g) -11.04 -14.17 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5970,53 +6036,54 @@ H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03 ----------------------------Description of solution---------------------------- - pH = 3.210 Charge balance - pe = 11.308 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 423 - Density (g/cm³) = 0.98464 + pH = 3.209 Charge balance + pe = 11.161 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 392 + Density (g/cm³) = 0.98464 Volume (L) = 1.05128 + Viscosity (mPa s) = 0.37987 Activity of water = 0.987 - Ionic strength (mol/kgw) = 6.362e-04 + Ionic strength (mol/kgw) = 6.365e-04 Mass of water (kg) = 9.993e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 8.142e-01 - Temperature (°C) = 75.00 + Temperature (°C) = 75.00 Pressure (atm) = 83.65 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 21 Total H = 1.109381e+02 - Total O = 5.709623e+01 + Total O = 5.709630e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.362e-04 6.173e-04 -3.196 -3.210 -0.013 0.00 - OH- 3.621e-10 3.508e-10 -9.441 -9.455 -0.014 -4.73 + H+ 6.365e-04 6.175e-04 -3.196 -3.209 -0.013 0.00 + OH- 3.620e-10 3.507e-10 -9.441 -9.455 -0.014 -4.73 H2O 5.551e+01 9.867e-01 1.744 -0.006 0.000 18.41 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -98.112 -98.112 0.000 39.07 + CH4 0.000e+00 0.000e+00 -96.935 -96.935 0.000 39.07 C(4) 8.142e-01 CO2 7.432e-01 7.433e-01 -0.129 -0.129 0.000 36.92 (CO2)2 3.515e-02 3.516e-02 -1.454 -1.454 0.000 73.85 - HCO3- 6.362e-04 6.167e-04 -3.196 -3.210 -0.014 25.76 - CO3-2 9.337e-11 8.242e-11 -10.030 -10.084 -0.054 -7.41 -H(0) 7.835e-33 - H2 3.917e-33 3.918e-33 -32.407 -32.407 0.000 28.54 -O(0) 2.989e-14 - O2 1.494e-14 1.494e-14 -13.826 -13.826 0.000 32.75 + HCO3- 6.365e-04 6.169e-04 -3.196 -3.210 -0.014 25.54 + CO3-2 9.231e-11 8.148e-11 -10.035 -10.089 -0.054 -3.68 +H(0) 1.543e-32 + H2 7.713e-33 7.715e-33 -32.113 -32.113 0.000 28.54 +O(0) 7.708e-15 + O2 3.854e-15 3.855e-15 -14.414 -14.414 0.000 32.75 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 84 atm) - CH4(g) -95.05 -98.11 -3.06 CH4 + CH4(g) -93.87 -96.93 -3.06 CH4 CO2(g) 1.79 -0.13 -1.92 CO2 Pressure 82.9 atm, phi 0.746 - H2(g) -29.24 -32.41 -3.17 H2 + H2(g) -28.94 -32.11 -3.17 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.534 - O2(g) -10.69 -13.83 -3.14 O2 + O2(g) -11.27 -14.41 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6060,57 +6127,58 @@ H2O(g) -0.08 8.308e-01 0.476 3.718e-02 4.488e-02 7.699e-03 Elements Molality Moles - C 8.832e-01 8.825e-01 + C 8.833e-01 8.825e-01 ----------------------------Description of solution---------------------------- pH = 3.191 Charge balance - pe = 11.357 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 441 - Density (g/cm³) = 0.98567 + pe = 11.265 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 409 + Density (g/cm³) = 0.98568 Volume (L) = 1.05312 + Viscosity (mPa s) = 0.38019 Activity of water = 0.986 - Ionic strength (mol/kgw) = 6.646e-04 + Ionic strength (mol/kgw) = 6.648e-04 Mass of water (kg) = 9.992e-01 Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 8.832e-01 - Temperature (°C) = 75.00 + Total CO2 (mol/kg) = 8.833e-01 + Temperature (°C) = 75.00 Pressure (atm) = 95.56 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 24 Total H = 1.109227e+02 - Total O = 5.722634e+01 + Total O = 5.722642e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.646e-04 6.443e-04 -3.177 -3.191 -0.013 0.00 - OH- 3.501e-10 3.390e-10 -9.456 -9.470 -0.014 -4.77 + H+ 6.648e-04 6.446e-04 -3.177 -3.191 -0.013 0.00 + OH- 3.500e-10 3.389e-10 -9.456 -9.470 -0.014 -4.77 H2O 5.551e+01 9.857e-01 1.744 -0.006 0.000 18.40 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -98.327 -98.327 0.000 39.06 -C(4) 8.832e-01 - CO2 8.009e-01 8.010e-01 -0.096 -0.096 0.000 36.90 + CH4 0.000e+00 0.000e+00 -97.585 -97.585 0.000 39.06 +C(4) 8.833e-01 + CO2 8.010e-01 8.010e-01 -0.096 -0.096 0.000 36.90 (CO2)2 4.082e-02 4.083e-02 -1.389 -1.389 0.000 73.80 - HCO3- 6.646e-04 6.437e-04 -3.177 -3.191 -0.014 25.79 - CO3-2 9.488e-11 8.354e-11 -10.023 -10.078 -0.055 -7.28 -H(0) 6.735e-33 - H2 3.368e-33 3.368e-33 -32.473 -32.473 0.000 28.53 -O(0) 3.947e-14 - O2 1.974e-14 1.974e-14 -13.705 -13.705 0.000 32.72 + HCO3- 6.648e-04 6.440e-04 -3.177 -3.191 -0.014 25.57 + CO3-2 9.364e-11 8.245e-11 -10.029 -10.084 -0.055 -3.54 +H(0) 1.032e-32 + H2 5.162e-33 5.163e-33 -32.287 -32.287 0.000 28.53 +O(0) 1.680e-14 + O2 8.400e-15 8.401e-15 -14.076 -14.076 0.000 32.72 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 96 atm) - CH4(g) -95.26 -98.33 -3.07 CH4 + CH4(g) -94.52 -97.59 -3.07 CH4 CO2(g) 1.83 -0.10 -1.93 CO2 Pressure 94.7 atm, phi 0.714 - H2(g) -29.30 -32.47 -3.17 H2 + H2(g) -29.11 -32.29 -3.17 H2 H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476 - O2(g) -10.56 -13.70 -3.15 O2 + O2(g) -10.93 -14.08 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6159,52 +6227,53 @@ H2O(g) -0.03 9.337e-01 0.426 4.488e-02 5.370e-02 8.815e-03 ----------------------------Description of solution---------------------------- pH = 3.177 Charge balance - pe = 11.396 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 456 - Density (g/cm³) = 0.98654 + pe = 11.228 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 422 + Density (g/cm³) = 0.98654 Volume (L) = 1.05442 + Viscosity (mPa s) = 0.38049 Activity of water = 0.985 - Ionic strength (mol/kgw) = 6.865e-04 + Ionic strength (mol/kgw) = 6.868e-04 Mass of water (kg) = 9.990e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 9.370e-01 - Temperature (°C) = 75.00 + Temperature (°C) = 75.00 Pressure (atm) = 106.37 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.109050e+02 - Total O = 5.732466e+01 + Total O = 5.732475e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.865e-04 6.653e-04 -3.163 -3.177 -0.014 0.00 - OH- 3.420e-10 3.309e-10 -9.466 -9.480 -0.014 -4.81 + H+ 6.868e-04 6.656e-04 -3.163 -3.177 -0.014 0.00 + OH- 3.419e-10 3.308e-10 -9.466 -9.480 -0.014 -4.81 H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.39 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -98.511 -98.511 0.000 39.06 + CH4 0.000e+00 0.000e+00 -97.164 -97.164 0.000 39.06 C(4) 9.370e-01 - CO2 8.453e-01 8.455e-01 -0.073 -0.073 0.000 36.88 + CO2 8.454e-01 8.455e-01 -0.073 -0.073 0.000 36.88 (CO2)2 4.548e-02 4.549e-02 -1.342 -1.342 0.000 73.77 - HCO3- 6.865e-04 6.647e-04 -3.163 -3.177 -0.014 25.81 - CO3-2 9.622e-11 8.456e-11 -10.017 -10.073 -0.056 -7.16 -H(0) 5.935e-33 - H2 2.967e-33 2.968e-33 -32.528 -32.528 0.000 28.53 -O(0) 4.975e-14 - O2 2.488e-14 2.488e-14 -13.604 -13.604 0.000 32.69 + HCO3- 6.868e-04 6.650e-04 -3.163 -3.177 -0.014 25.60 + CO3-2 9.483e-11 8.333e-11 -10.023 -10.079 -0.056 -3.41 +H(0) 1.288e-32 + H2 6.442e-33 6.443e-33 -32.191 -32.191 0.000 28.53 +O(0) 1.056e-14 + O2 5.278e-15 5.279e-15 -14.278 -14.277 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 106 atm) - CH4(g) -95.43 -98.51 -3.08 CH4 + CH4(g) -94.09 -97.16 -3.08 CH4 CO2(g) 1.86 -0.07 -1.93 CO2 Pressure 105.4 atm, phi 0.687 - H2(g) -29.35 -32.53 -3.18 H2 + H2(g) -29.01 -32.19 -3.18 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426 - O2(g) -10.45 -13.60 -3.15 O2 + O2(g) -11.13 -14.28 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6248,57 +6317,58 @@ H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03 Elements Molality Moles - C 9.801e-01 9.790e-01 + C 9.802e-01 9.790e-01 ----------------------------Description of solution---------------------------- pH = 3.166 Charge balance - pe = 11.379 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 467 - Density (g/cm³) = 0.98730 + pe = 11.077 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 432 + Density (g/cm³) = 0.98730 Volume (L) = 1.05534 + Viscosity (mPa s) = 0.38077 Activity of water = 0.984 - Ionic strength (mol/kgw) = 7.043e-04 + Ionic strength (mol/kgw) = 7.046e-04 Mass of water (kg) = 9.988e-01 Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 9.801e-01 - Temperature (°C) = 75.00 + Total CO2 (mol/kg) = 9.802e-01 + Temperature (°C) = 75.00 Pressure (atm) = 116.43 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 27 Total H = 1.108851e+02 - Total O = 5.740053e+01 + Total O = 5.740062e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.043e-04 6.824e-04 -3.152 -3.166 -0.014 0.00 - OH- 3.361e-10 3.251e-10 -9.473 -9.488 -0.014 -4.84 + H+ 7.046e-04 6.826e-04 -3.152 -3.166 -0.014 0.00 + OH- 3.360e-10 3.250e-10 -9.474 -9.488 -0.014 -4.84 H2O 5.551e+01 9.842e-01 1.744 -0.007 0.000 18.38 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -98.275 -98.275 0.000 39.06 -C(4) 9.801e-01 + CH4 0.000e+00 0.000e+00 -95.851 -95.851 0.000 39.06 +C(4) 9.802e-01 CO2 8.807e-01 8.808e-01 -0.055 -0.055 0.000 36.87 (CO2)2 4.936e-02 4.937e-02 -1.307 -1.307 0.000 73.73 - HCO3- 7.043e-04 6.817e-04 -3.152 -3.166 -0.014 25.82 - CO3-2 9.745e-11 8.551e-11 -10.011 -10.068 -0.057 -7.06 -H(0) 6.680e-33 - H2 3.340e-33 3.341e-33 -32.476 -32.476 0.000 28.52 -O(0) 3.849e-14 - O2 1.925e-14 1.925e-14 -13.716 -13.716 0.000 32.67 + HCO3- 7.046e-04 6.820e-04 -3.152 -3.166 -0.014 25.62 + CO3-2 9.591e-11 8.415e-11 -10.018 -10.075 -0.057 -3.30 +H(0) 2.697e-32 + H2 1.348e-32 1.349e-32 -31.870 -31.870 0.000 28.52 +O(0) 2.362e-15 + O2 1.181e-15 1.181e-15 -14.928 -14.928 0.000 32.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 116 atm) - CH4(g) -95.19 -98.28 -3.08 CH4 + CH4(g) -92.77 -95.85 -3.08 CH4 CO2(g) 1.88 -0.06 -1.94 CO2 Pressure 115.4 atm, phi 0.662 - H2(g) -29.29 -32.48 -3.18 H2 + H2(g) -28.69 -31.87 -3.18 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.383 - O2(g) -10.56 -13.72 -3.16 O2 + O2(g) -11.77 -14.93 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6329,7 +6399,7 @@ Reaction 1. Total pressure: 126.11 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.24e-01 liters/mole - P * Vm / RT: 0.54767 (Compressibility Factor Z) + P * Vm / RT: 0.54768 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -6347,52 +6417,53 @@ H2O(g) 0.07 1.170e+00 0.344 6.365e-02 7.477e-02 1.111e-02 ----------------------------Description of solution---------------------------- pH = 3.157 Charge balance - pe = 11.334 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 477 - Density (g/cm³) = 0.98799 + pe = 11.159 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 441 + Density (g/cm³) = 0.98799 Volume (L) = 1.05600 + Viscosity (mPa s) = 0.38103 Activity of water = 0.984 - Ionic strength (mol/kgw) = 7.195e-04 + Ionic strength (mol/kgw) = 7.198e-04 Mass of water (kg) = 9.986e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.016e+00 - Temperature (°C) = 75.00 + Temperature (°C) = 75.00 Pressure (atm) = 126.11 - Electrical balance (eq) = -1.218e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 26 Total H = 1.108629e+02 - Total O = 5.746101e+01 + Total O = 5.746111e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.195e-04 6.968e-04 -3.143 -3.157 -0.014 0.00 - OH- 3.317e-10 3.208e-10 -9.479 -9.494 -0.015 -4.87 + H+ 7.198e-04 6.971e-04 -3.143 -3.157 -0.014 0.00 + OH- 3.316e-10 3.206e-10 -9.479 -9.494 -0.015 -4.87 H2O 5.551e+01 9.836e-01 1.744 -0.007 0.000 18.38 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.826 -97.826 0.000 39.06 + CH4 0.000e+00 0.000e+00 -96.431 -96.431 0.000 39.06 C(4) 1.016e+00 - CO2 9.100e-01 9.102e-01 -0.041 -0.041 0.000 36.85 + CO2 9.101e-01 9.102e-01 -0.041 -0.041 0.000 36.85 (CO2)2 5.270e-02 5.271e-02 -1.278 -1.278 0.000 73.70 - HCO3- 7.195e-04 6.962e-04 -3.143 -3.157 -0.014 25.84 - CO3-2 9.863e-11 8.644e-11 -10.006 -10.063 -0.057 -6.95 -H(0) 8.526e-33 - H2 4.263e-33 4.264e-33 -32.370 -32.370 0.000 28.52 -O(0) 2.318e-14 - O2 1.159e-14 1.159e-14 -13.936 -13.936 0.000 32.64 + HCO3- 7.198e-04 6.965e-04 -3.143 -3.157 -0.014 25.64 + CO3-2 9.693e-11 8.495e-11 -10.014 -10.071 -0.057 -3.19 +H(0) 1.903e-32 + H2 9.513e-33 9.515e-33 -32.022 -32.022 0.000 28.52 +O(0) 4.655e-15 + O2 2.328e-15 2.328e-15 -14.633 -14.633 0.000 32.64 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 126 atm) - CH4(g) -94.74 -97.83 -3.09 CH4 + CH4(g) -93.34 -96.43 -3.09 CH4 CO2(g) 1.90 -0.04 -1.94 CO2 Pressure 124.9 atm, phi 0.640 - H2(g) -29.18 -32.37 -3.19 H2 + H2(g) -28.83 -32.02 -3.19 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344 - O2(g) -10.78 -13.94 -3.16 O2 + O2(g) -11.47 -14.63 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6441,52 +6512,53 @@ H2O(g) 0.12 1.308e+00 0.310 7.477e-02 8.703e-02 1.226e-02 ----------------------------Description of solution---------------------------- pH = 3.149 Charge balance - pe = 11.266 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 486 - Density (g/cm³) = 0.98864 + pe = 11.245 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 449 + Density (g/cm³) = 0.98864 Volume (L) = 1.05647 + Viscosity (mPa s) = 0.38130 Activity of water = 0.983 - Ionic strength (mol/kgw) = 7.332e-04 + Ionic strength (mol/kgw) = 7.335e-04 Mass of water (kg) = 9.984e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.048e+00 - Temperature (°C) = 75.00 + Temperature (°C) = 75.00 Pressure (atm) = 135.84 - Electrical balance (eq) = -1.218e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Iterations = 26 Total H = 1.108384e+02 - Total O = 5.751141e+01 + Total O = 5.751152e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.332e-04 7.099e-04 -3.135 -3.149 -0.014 0.00 - OH- 3.282e-10 3.172e-10 -9.484 -9.499 -0.015 -4.90 + H+ 7.335e-04 7.102e-04 -3.135 -3.149 -0.014 0.00 + OH- 3.280e-10 3.171e-10 -9.484 -9.499 -0.015 -4.90 H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.37 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.213 -97.213 0.000 39.06 + CH4 0.000e+00 0.000e+00 -97.045 -97.045 0.000 39.06 C(4) 1.048e+00 - CO2 9.356e-01 9.358e-01 -0.029 -0.029 0.000 36.83 + CO2 9.357e-01 9.358e-01 -0.029 -0.029 0.000 36.83 (CO2)2 5.571e-02 5.572e-02 -1.254 -1.254 0.000 73.66 - HCO3- 7.332e-04 7.092e-04 -3.135 -3.149 -0.014 25.86 - CO3-2 9.981e-11 8.737e-11 -10.001 -10.059 -0.058 -6.85 -H(0) 1.197e-32 - H2 5.983e-33 5.984e-33 -32.223 -32.223 0.000 28.51 -O(0) 1.155e-14 - O2 5.774e-15 5.775e-15 -14.239 -14.238 0.000 32.62 + HCO3- 7.335e-04 7.095e-04 -3.135 -3.149 -0.014 25.67 + CO3-2 9.796e-11 8.575e-11 -10.009 -10.067 -0.058 -3.08 +H(0) 1.318e-32 + H2 6.592e-33 6.593e-33 -32.181 -32.181 0.000 28.51 +O(0) 9.514e-15 + O2 4.757e-15 4.758e-15 -14.323 -14.323 0.000 32.62 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 136 atm) - CH4(g) -94.12 -97.21 -3.09 CH4 + CH4(g) -93.95 -97.04 -3.09 CH4 CO2(g) 1.92 -0.03 -1.95 CO2 Pressure 134.5 atm, phi 0.618 - H2(g) -29.03 -32.22 -3.19 H2 + H2(g) -28.99 -32.18 -3.19 H2 H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.310 - O2(g) -11.07 -14.24 -3.16 O2 + O2(g) -11.16 -14.32 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6535,52 +6607,53 @@ H2O(g) 0.17 1.463e+00 0.278 8.703e-02 1.004e-01 1.338e-02 ----------------------------Description of solution---------------------------- pH = 3.141 Charge balance - pe = 11.270 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 494 - Density (g/cm³) = 0.98930 + pe = 2.150 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 457 + Density (g/cm³) = 0.98930 Volume (L) = 1.05681 + Viscosity (mPa s) = 0.38157 Activity of water = 0.983 - Ionic strength (mol/kgw) = 7.461e-04 + Ionic strength (mol/kgw) = 7.465e-04 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 1.221e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.077e+00 - Temperature (°C) = 75.00 + Temperature (°C) = 75.00 Pressure (atm) = 146.06 - Electrical balance (eq) = -1.218e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 + Iterations = 32 Total H = 1.108116e+02 - Total O = 5.755567e+01 + Total O = 5.755578e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.461e-04 7.223e-04 -3.127 -3.141 -0.014 0.00 - OH- 3.252e-10 3.143e-10 -9.488 -9.503 -0.015 -4.94 + H+ 7.465e-04 7.226e-04 -3.127 -3.141 -0.014 0.00 + OH- 3.251e-10 3.142e-10 -9.488 -9.503 -0.015 -4.94 H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.36 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.179 -97.179 0.000 39.05 +C(-4) 6.055e-25 + CH4 6.055e-25 6.057e-25 -24.218 -24.218 0.000 39.05 C(4) 1.077e+00 CO2 9.591e-01 9.592e-01 -0.018 -0.018 0.000 36.81 (CO2)2 5.854e-02 5.855e-02 -1.233 -1.232 0.000 73.63 - HCO3- 7.461e-04 7.215e-04 -3.127 -3.142 -0.015 25.88 - CO3-2 1.010e-10 8.836e-11 -9.996 -10.054 -0.058 -6.74 -H(0) 1.205e-32 - H2 6.023e-33 6.024e-33 -32.220 -32.220 0.000 28.51 -O(0) 1.117e-14 - O2 5.587e-15 5.588e-15 -14.253 -14.253 0.000 32.59 + HCO3- 7.465e-04 7.219e-04 -3.127 -3.142 -0.015 25.69 + CO3-2 9.903e-11 8.660e-11 -10.004 -10.063 -0.058 -2.97 +H(0) 2.095e-14 + H2 1.047e-14 1.048e-14 -13.980 -13.980 0.000 28.51 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.733 -50.733 0.000 32.59 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 146 atm) - CH4(g) -94.08 -97.18 -3.10 CH4 + CH4(g) -21.12 -24.22 -3.10 CH4 CO2(g) 1.94 -0.02 -1.95 CO2 Pressure 144.6 atm, phi 0.598 - H2(g) -29.02 -32.22 -3.20 H2 + H2(g) -10.78 -13.98 -3.20 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278 - O2(g) -11.08 -14.25 -3.17 O2 + O2(g) -47.56 -50.73 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6629,52 +6702,53 @@ H2O(g) 0.21 1.640e+00 0.250 1.004e-01 1.149e-01 1.446e-02 ----------------------------Description of solution---------------------------- pH = 3.134 Charge balance - pe = 11.336 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 502 - Density (g/cm³) = 0.98999 + pe = 2.173 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 465 + Density (g/cm³) = 0.98999 Volume (L) = 1.05704 + Viscosity (mPa s) = 0.38188 Activity of water = 0.982 - Ionic strength (mol/kgw) = 7.591e-04 + Ionic strength (mol/kgw) = 7.595e-04 Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 1.221e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.105e+00 - Temperature (°C) = 75.00 + Temperature (°C) = 75.00 Pressure (atm) = 157.24 - Electrical balance (eq) = -1.218e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 + Iterations = 19 Total H = 1.107827e+02 - Total O = 5.759673e+01 + Total O = 5.759684e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.591e-04 7.346e-04 -3.120 -3.134 -0.014 0.00 - OH- 3.226e-10 3.117e-10 -9.491 -9.506 -0.015 -4.97 + H+ 7.595e-04 7.350e-04 -3.119 -3.134 -0.014 0.00 + OH- 3.225e-10 3.116e-10 -9.491 -9.506 -0.015 -4.97 H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.35 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.643 -97.643 0.000 39.05 +C(-4) 4.549e-25 + CH4 4.549e-25 4.549e-25 -24.342 -24.342 0.000 39.05 C(4) 1.105e+00 - CO2 9.816e-01 9.818e-01 -0.008 -0.008 0.000 36.79 + CO2 9.817e-01 9.818e-01 -0.008 -0.008 0.000 36.79 (CO2)2 6.132e-02 6.133e-02 -1.212 -1.212 0.000 73.59 - HCO3- 7.591e-04 7.339e-04 -3.120 -3.134 -0.015 25.90 - CO3-2 1.024e-10 8.944e-11 -9.990 -10.048 -0.059 -6.63 -H(0) 9.099e-33 - H2 4.549e-33 4.550e-33 -32.342 -32.342 0.000 28.50 -O(0) 1.917e-14 - O2 9.584e-15 9.586e-15 -14.018 -14.018 0.000 32.56 + HCO3- 7.595e-04 7.342e-04 -3.119 -3.134 -0.015 25.72 + CO3-2 1.002e-10 8.752e-11 -9.999 -10.058 -0.059 -2.84 +H(0) 1.924e-14 + H2 9.621e-15 9.623e-15 -14.017 -14.017 0.000 28.50 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.669 -50.669 0.000 32.56 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 157 atm) - CH4(g) -94.54 -97.64 -3.11 CH4 + CH4(g) -21.24 -24.34 -3.11 CH4 CO2(g) 1.95 -0.01 -1.96 CO2 Pressure 155.6 atm, phi 0.577 - H2(g) -29.14 -32.34 -3.20 H2 + H2(g) -10.82 -14.02 -3.20 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250 - O2(g) -10.84 -14.02 -3.18 O2 + O2(g) -47.49 -50.67 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6718,57 +6792,58 @@ H2O(g) 0.27 1.845e+00 0.224 1.149e-01 1.303e-01 1.547e-02 Elements Molality Moles - C 1.133e+00 1.130e+00 + C 1.133e+00 1.131e+00 ----------------------------Description of solution---------------------------- pH = 3.126 Charge balance - pe = 11.317 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 510 - Density (g/cm³) = 0.99075 + pe = 2.127 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 472 + Density (g/cm³) = 0.99075 Volume (L) = 1.05719 + Viscosity (mPa s) = 0.38222 Activity of water = 0.982 - Ionic strength (mol/kgw) = 7.726e-04 + Ionic strength (mol/kgw) = 7.730e-04 Mass of water (kg) = 9.976e-01 - Total alkalinity (eq/kg) = 1.221e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.133e+00 - Temperature (°C) = 75.00 + Temperature (°C) = 75.00 Pressure (atm) = 169.89 - Electrical balance (eq) = -1.218e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 24 Total H = 1.107517e+02 - Total O = 5.763684e+01 + Total O = 5.763696e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.726e-04 7.476e-04 -3.112 -3.126 -0.014 0.00 - OH- 3.204e-10 3.095e-10 -9.494 -9.509 -0.015 -5.01 + H+ 7.730e-04 7.479e-04 -3.112 -3.126 -0.014 0.00 + OH- 3.202e-10 3.093e-10 -9.495 -9.510 -0.015 -5.01 H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.34 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.430 -97.430 0.000 39.05 +C(-4) 1.231e-24 + CH4 1.231e-24 1.231e-24 -23.910 -23.910 0.000 39.05 C(4) 1.133e+00 CO2 1.004e+00 1.004e+00 0.002 0.002 0.000 36.77 (CO2)2 6.416e-02 6.417e-02 -1.193 -1.193 0.000 73.54 - HCO3- 7.726e-04 7.468e-04 -3.112 -3.127 -0.015 25.92 - CO3-2 1.039e-10 9.068e-11 -9.983 -10.042 -0.059 -6.50 -H(0) 1.014e-32 - H2 5.071e-33 5.072e-33 -32.295 -32.295 0.000 28.50 -O(0) 1.506e-14 - O2 7.530e-15 7.531e-15 -14.123 -14.123 0.000 32.53 + HCO3- 7.730e-04 7.471e-04 -3.112 -3.127 -0.015 25.75 + CO3-2 1.015e-10 8.858e-11 -9.994 -10.053 -0.059 -2.70 +H(0) 2.433e-14 + H2 1.217e-14 1.217e-14 -13.915 -13.915 0.000 28.50 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.883 -50.883 0.000 32.53 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 170 atm) - CH4(g) -94.32 -97.43 -3.11 CH4 + CH4(g) -20.80 -23.91 -3.11 CH4 CO2(g) 1.97 0.00 -1.97 CO2 Pressure 168.0 atm, phi 0.555 - H2(g) -29.09 -32.29 -3.21 H2 + H2(g) -10.71 -13.91 -3.21 H2 H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224 - O2(g) -10.94 -14.12 -3.18 O2 + O2(g) -47.70 -50.88 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6817,52 +6892,53 @@ H2O(g) 0.32 2.085e+00 0.200 1.303e-01 1.467e-01 1.639e-02 ----------------------------Description of solution---------------------------- pH = 3.118 Charge balance - pe = 11.270 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 519 - Density (g/cm³) = 0.99159 + pe = 2.109 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 481 + Density (g/cm³) = 0.99159 Volume (L) = 1.05726 + Viscosity (mPa s) = 0.38262 Activity of water = 0.981 - Ionic strength (mol/kgw) = 7.872e-04 + Ionic strength (mol/kgw) = 7.876e-04 Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.162e+00 - Temperature (°C) = 75.00 + Temperature (°C) = 75.00 Pressure (atm) = 184.57 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.107190e+02 - Total O = 5.767774e+01 + Total O = 5.767786e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.872e-04 7.615e-04 -3.104 -3.118 -0.014 0.00 - OH- 3.183e-10 3.074e-10 -9.497 -9.512 -0.015 -5.05 + H+ 7.876e-04 7.619e-04 -3.104 -3.118 -0.014 0.00 + OH- 3.182e-10 3.072e-10 -9.497 -9.513 -0.015 -5.05 H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.33 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -96.990 -96.990 0.000 39.05 +C(-4) 1.999e-24 + CH4 1.999e-24 1.999e-24 -23.699 -23.699 0.000 39.05 C(4) 1.162e+00 CO2 1.027e+00 1.027e+00 0.012 0.012 0.000 36.75 (CO2)2 6.714e-02 6.716e-02 -1.173 -1.173 0.000 73.49 - HCO3- 7.872e-04 7.607e-04 -3.104 -3.119 -0.015 25.95 - CO3-2 1.057e-10 9.213e-11 -9.976 -10.036 -0.060 -6.35 -H(0) 1.286e-32 - H2 6.432e-33 6.433e-33 -32.192 -32.192 0.000 28.49 -O(0) 9.102e-15 - O2 4.551e-15 4.552e-15 -14.342 -14.342 0.000 32.49 + HCO3- 7.876e-04 7.611e-04 -3.104 -3.119 -0.015 25.78 + CO3-2 1.030e-10 8.981e-11 -9.987 -10.047 -0.060 -2.54 +H(0) 2.704e-14 + H2 1.352e-14 1.352e-14 -13.869 -13.869 0.000 28.49 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.987 -50.987 0.000 32.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 185 atm) - CH4(g) -93.87 -96.99 -3.12 CH4 + CH4(g) -20.58 -23.70 -3.12 CH4 CO2(g) 1.99 0.01 -1.98 CO2 Pressure 182.5 atm, phi 0.533 - H2(g) -28.98 -32.19 -3.21 H2 + H2(g) -10.66 -13.87 -3.21 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200 - O2(g) -11.15 -14.34 -3.19 O2 + O2(g) -47.80 -50.99 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6910,53 +6986,54 @@ H2O(g) 0.37 2.368e+00 0.178 1.467e-01 1.639e-01 1.719e-02 ----------------------------Description of solution---------------------------- - pH = 3.110 Charge balance - pe = 11.175 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 529 - Density (g/cm³) = 0.99256 - Volume (L) = 1.05725 + pH = 3.109 Charge balance + pe = 2.165 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 490 + Density (g/cm³) = 0.99256 + Volume (L) = 1.05726 + Viscosity (mPa s) = 0.38309 Activity of water = 0.981 - Ionic strength (mol/kgw) = 8.033e-04 + Ionic strength (mol/kgw) = 8.038e-04 Mass of water (kg) = 9.970e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.193e+00 - Temperature (°C) = 75.00 + Temperature (°C) = 75.00 Pressure (atm) = 201.89 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 + Iterations = 29 Total H = 1.106846e+02 - Total O = 5.772083e+01 + Total O = 5.772096e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.033e-04 7.768e-04 -3.095 -3.110 -0.015 0.00 - OH- 3.165e-10 3.056e-10 -9.500 -9.515 -0.015 -5.11 + H+ 8.038e-04 7.773e-04 -3.095 -3.109 -0.015 0.00 + OH- 3.163e-10 3.054e-10 -9.500 -9.515 -0.015 -5.11 H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.32 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -96.158 -96.158 0.000 39.04 +C(-4) 8.347e-25 + CH4 8.347e-25 8.349e-25 -24.078 -24.078 0.000 39.04 C(4) 1.193e+00 CO2 1.051e+00 1.052e+00 0.022 0.022 0.000 36.72 - (CO2)2 7.034e-02 7.036e-02 -1.153 -1.153 0.000 73.43 - HCO3- 8.033e-04 7.760e-04 -3.095 -3.110 -0.015 25.98 - CO3-2 1.078e-10 9.385e-11 -9.967 -10.028 -0.060 -6.17 -H(0) 2.041e-32 - H2 1.020e-32 1.021e-32 -31.991 -31.991 0.000 28.49 -O(0) 3.500e-15 - O2 1.750e-15 1.750e-15 -14.757 -14.757 0.000 32.45 + (CO2)2 7.034e-02 7.035e-02 -1.153 -1.153 0.000 73.43 + HCO3- 8.038e-04 7.764e-04 -3.095 -3.110 -0.015 25.82 + CO3-2 1.048e-10 9.127e-11 -9.980 -10.040 -0.060 -2.36 +H(0) 2.137e-14 + H2 1.068e-14 1.069e-14 -13.971 -13.971 0.000 28.49 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.797 -50.797 0.000 32.45 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 202 atm) - CH4(g) -93.03 -96.16 -3.13 CH4 + CH4(g) -20.95 -24.08 -3.13 CH4 CO2(g) 2.01 0.02 -1.99 CO2 Pressure 199.5 atm, phi 0.510 - H2(g) -28.77 -31.99 -3.22 H2 + H2(g) -10.75 -13.97 -3.22 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178 - O2(g) -11.56 -14.76 -3.20 O2 + O2(g) -47.60 -50.80 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7000,57 +7077,58 @@ H2O(g) 0.43 2.704e+00 0.158 1.639e-01 1.818e-01 1.784e-02 Elements Molality Moles - C 1.225e+00 1.221e+00 + C 1.226e+00 1.221e+00 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance - pe = 11.276 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 540 - Density (g/cm³) = 0.99368 + pe = 2.388 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 500 + Density (g/cm³) = 0.99369 Volume (L) = 1.05716 + Viscosity (mPa s) = 0.38364 Activity of water = 0.980 - Ionic strength (mol/kgw) = 8.214e-04 + Ionic strength (mol/kgw) = 8.219e-04 Mass of water (kg) = 9.967e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.225e+00 - Temperature (°C) = 75.00 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.226e+00 + Temperature (°C) = 75.00 Pressure (atm) = 222.54 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 54 + Iterations = 52 Total H = 1.106489e+02 - Total O = 5.776726e+01 + Total O = 5.776739e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.214e-04 7.941e-04 -3.085 -3.100 -0.015 0.00 - OH- 3.150e-10 3.040e-10 -9.502 -9.517 -0.015 -5.17 + H+ 8.219e-04 7.945e-04 -3.085 -3.100 -0.015 0.00 + OH- 3.148e-10 3.038e-10 -9.502 -9.517 -0.015 -5.17 H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.30 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -96.894 -96.894 0.000 39.04 -C(4) 1.225e+00 +C(-4) 1.620e-26 + CH4 1.620e-26 1.620e-26 -25.791 -25.790 0.000 39.04 +C(4) 1.226e+00 CO2 1.077e+00 1.077e+00 0.032 0.032 0.000 36.68 (CO2)2 7.382e-02 7.383e-02 -1.132 -1.132 0.000 73.37 - HCO3- 8.214e-04 7.932e-04 -3.085 -3.101 -0.015 26.01 - CO3-2 1.103e-10 9.593e-11 -9.957 -10.018 -0.061 -5.97 -H(0) 1.310e-32 - H2 6.550e-33 6.551e-33 -32.184 -32.184 0.000 28.48 -O(0) 8.172e-15 - O2 4.086e-15 4.087e-15 -14.389 -14.389 0.000 32.40 + HCO3- 8.219e-04 7.937e-04 -3.085 -3.100 -0.015 25.87 + CO3-2 1.070e-10 9.302e-11 -9.971 -10.031 -0.061 -2.14 +H(0) 7.819e-15 + H2 3.909e-15 3.910e-15 -14.408 -14.408 0.000 28.48 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -49.940 -49.940 0.000 32.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 223 atm) - CH4(g) -93.75 -96.89 -3.14 CH4 + CH4(g) -22.65 -25.79 -3.14 CH4 CO2(g) 2.03 0.03 -2.00 CO2 Pressure 219.8 atm, phi 0.487 - H2(g) -28.96 -32.18 -3.23 H2 + H2(g) -11.18 -14.41 -3.23 H2 H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158 - O2(g) -11.18 -14.39 -3.21 O2 + O2(g) -46.73 -49.94 -3.21 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7094,57 +7172,58 @@ H2O(g) 0.49 3.103e+00 0.140 1.818e-01 2.001e-01 1.830e-02 Elements Molality Moles - C 1.260e+00 1.256e+00 + C 1.261e+00 1.256e+00 ----------------------------Description of solution---------------------------- - pH = 3.090 Charge balance - pe = 11.224 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 553 - Density (g/cm³) = 0.99500 + pH = 3.089 Charge balance + pe = 2.277 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 512 + Density (g/cm³) = 0.99500 Volume (L) = 1.05696 + Viscosity (mPa s) = 0.38431 Activity of water = 0.980 - Ionic strength (mol/kgw) = 8.420e-04 + Ionic strength (mol/kgw) = 8.425e-04 Mass of water (kg) = 9.964e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.260e+00 - Temperature (°C) = 75.00 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.261e+00 + Temperature (°C) = 75.00 Pressure (atm) = 247.32 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 62 + Iterations = 59 Total H = 1.106123e+02 - Total O = 5.781801e+01 + Total O = 5.781815e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.420e-04 8.138e-04 -3.075 -3.090 -0.015 0.00 - OH- 3.138e-10 3.027e-10 -9.503 -9.519 -0.016 -5.24 + H+ 8.425e-04 8.142e-04 -3.074 -3.089 -0.015 0.00 + OH- 3.136e-10 3.025e-10 -9.504 -9.519 -0.016 -5.24 H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.28 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -96.398 -96.398 0.000 39.03 -C(4) 1.260e+00 +C(-4) 1.512e-25 + CH4 1.512e-25 1.512e-25 -24.820 -24.820 0.000 39.03 +C(4) 1.261e+00 CO2 1.104e+00 1.105e+00 0.043 0.043 0.000 36.64 (CO2)2 7.762e-02 7.764e-02 -1.110 -1.110 0.000 73.28 - HCO3- 8.420e-04 8.128e-04 -3.075 -3.090 -0.015 26.05 - CO3-2 1.134e-10 9.845e-11 -9.945 -10.007 -0.061 -5.72 -H(0) 1.703e-32 - H2 8.516e-33 8.518e-33 -32.070 -32.070 0.000 28.47 -O(0) 4.614e-15 - O2 2.307e-15 2.307e-15 -14.637 -14.637 0.000 32.34 + HCO3- 8.425e-04 8.133e-04 -3.074 -3.090 -0.015 25.93 + CO3-2 1.096e-10 9.514e-11 -9.960 -10.022 -0.061 -1.88 +H(0) 1.336e-14 + H2 6.679e-15 6.681e-15 -14.175 -14.175 0.000 28.47 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.426 -50.426 0.000 32.34 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 247 atm) - CH4(g) -93.24 -96.40 -3.16 CH4 + CH4(g) -21.66 -24.82 -3.16 CH4 CO2(g) 2.05 0.04 -2.01 CO2 Pressure 244.2 atm, phi 0.464 - H2(g) -28.83 -32.07 -3.24 H2 + H2(g) -10.94 -14.18 -3.24 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140 - O2(g) -11.42 -14.64 -3.22 O2 + O2(g) -47.21 -50.43 -3.22 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7172,10 +7251,10 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 277.15 atmospheres (Peng-Robinson calculation) +Total pressure: 277.14 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.91e-02 liters/mole - P * Vm / RT: 0.57316 (Compressibility Factor Z) + P * Vm / RT: 0.57315 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -7192,53 +7271,54 @@ H2O(g) 0.55 3.579e+00 0.123 2.001e-01 2.186e-01 1.854e-02 ----------------------------Description of solution---------------------------- - pH = 3.078 Charge balance - pe = 11.662 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 567 - Density (g/cm³) = 0.99654 - Volume (L) = 1.05663 + pH = 3.077 Charge balance + pe = 2.243 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 525 + Density (g/cm³) = 0.99654 + Volume (L) = 1.05664 + Viscosity (mPa s) = 0.38512 Activity of water = 0.979 - Ionic strength (mol/kgw) = 8.657e-04 + Ionic strength (mol/kgw) = 8.662e-04 Mass of water (kg) = 9.960e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.298e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 277.15 - Electrical balance (eq) = -1.215e-09 + Temperature (°C) = 75.00 + Pressure (atm) = 277.14 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 90 + Iterations = 67 Total H = 1.105752e+02 - Total O = 5.787395e+01 + Total O = 5.787410e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.657e-04 8.363e-04 -3.063 -3.078 -0.015 0.00 - OH- 3.130e-10 3.019e-10 -9.504 -9.520 -0.016 -5.33 + H+ 8.662e-04 8.368e-04 -3.062 -3.077 -0.015 0.00 + OH- 3.129e-10 3.017e-10 -9.505 -9.520 -0.016 -5.33 H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.26 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.808 -99.808 0.000 39.03 +C(-4) 3.510e-25 + CH4 3.510e-25 3.510e-25 -24.455 -24.455 0.000 39.03 C(4) 1.298e+00 CO2 1.134e+00 1.134e+00 0.055 0.055 0.000 36.59 (CO2)2 8.181e-02 8.183e-02 -1.087 -1.087 0.000 73.19 - HCO3- 8.657e-04 8.353e-04 -3.063 -3.078 -0.016 26.10 - CO3-2 1.171e-10 1.015e-10 -9.931 -9.993 -0.062 -5.43 -H(0) 2.330e-33 - H2 1.165e-33 1.165e-33 -32.934 -32.934 0.000 28.45 -O(0) 2.332e-13 - O2 1.166e-13 1.166e-13 -12.933 -12.933 0.000 32.27 + HCO3- 8.662e-04 8.358e-04 -3.062 -3.078 -0.016 25.99 + CO3-2 1.127e-10 9.771e-11 -9.948 -10.010 -0.062 -1.57 +H(0) 1.606e-14 + H2 8.030e-15 8.032e-15 -14.095 -14.095 0.000 28.45 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.610 -50.610 0.000 32.27 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 277 atm) - CH4(g) -96.63 -99.81 -3.18 CH4 + CH4(g) -21.28 -24.45 -3.18 CH4 CO2(g) 2.08 0.05 -2.03 CO2 Pressure 273.6 atm, phi 0.441 - H2(g) -29.68 -32.93 -3.25 H2 + H2(g) -10.84 -14.10 -3.25 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123 - O2(g) -9.70 -12.93 -3.23 O2 + O2(g) -47.38 -50.61 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7269,7 +7349,7 @@ Reaction 1. Total pressure: 313.08 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.59e-02 liters/mole - P * Vm / RT: 0.61209 (Compressibility Factor Z) + P * Vm / RT: 0.61208 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -7287,52 +7367,53 @@ H2O(g) 0.62 4.146e+00 0.109 2.186e-01 2.371e-01 1.851e-02 ----------------------------Description of solution---------------------------- pH = 3.064 Charge balance - pe = 11.676 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 584 - Density (g/cm³) = 0.99835 - Volume (L) = 1.05615 + pe = 2.155 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 541 + Density (g/cm³) = 0.99835 + Volume (L) = 1.05616 + Viscosity (mPa s) = 0.38609 Activity of water = 0.979 - Ionic strength (mol/kgw) = 8.931e-04 + Ionic strength (mol/kgw) = 8.935e-04 Mass of water (kg) = 9.957e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.339e+00 - Temperature (°C) = 75.00 + Temperature (°C) = 75.00 Pressure (atm) = 313.08 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 78 + Iterations = 75 Total H = 1.105382e+02 - Total O = 5.793584e+01 + Total O = 5.793600e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.931e-04 8.624e-04 -3.049 -3.064 -0.015 0.00 - OH- 3.129e-10 3.016e-10 -9.505 -9.521 -0.016 -5.43 + H+ 8.935e-04 8.628e-04 -3.049 -3.064 -0.015 0.00 + OH- 3.128e-10 3.015e-10 -9.505 -9.521 -0.016 -5.43 H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.23 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.821 -99.821 0.000 39.02 +C(-4) 2.221e-24 + CH4 2.221e-24 2.221e-24 -23.654 -23.653 0.000 39.02 C(4) 1.339e+00 CO2 1.165e+00 1.166e+00 0.066 0.067 0.000 36.53 (CO2)2 8.643e-02 8.645e-02 -1.063 -1.063 0.000 73.07 - HCO3- 8.931e-04 8.614e-04 -3.049 -3.065 -0.016 26.16 - CO3-2 1.217e-10 1.053e-10 -9.915 -9.978 -0.063 -5.09 -H(0) 2.244e-33 - H2 1.122e-33 1.122e-33 -32.950 -32.950 0.000 28.44 -O(0) 2.352e-13 - O2 1.176e-13 1.176e-13 -12.930 -12.929 0.000 32.18 + HCO3- 8.935e-04 8.618e-04 -3.049 -3.065 -0.016 26.07 + CO3-2 1.165e-10 1.008e-10 -9.934 -9.996 -0.063 -1.21 +H(0) 2.471e-14 + H2 1.235e-14 1.236e-14 -13.908 -13.908 0.000 28.44 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.013 -51.013 0.000 32.18 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 313 atm) - CH4(g) -96.62 -99.82 -3.20 CH4 + CH4(g) -20.46 -23.65 -3.20 CH4 CO2(g) 2.11 0.07 -2.05 CO2 Pressure 308.9 atm, phi 0.420 - H2(g) -29.68 -32.95 -3.27 H2 + H2(g) -10.64 -13.91 -3.27 H2 H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109 - O2(g) -9.68 -12.93 -3.25 O2 + O2(g) -47.76 -51.01 -3.25 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7370,7 +7451,7 @@ Total pressure: 356.38 atmospheres (Peng-Robinson calculation) Component log P P phi Initial Final Delta CO2(g) 2.55 3.516e+02 0.401 1.767e+01 1.862e+01 9.566e-01 -H2O(g) 0.68 4.820e+00 0.096 2.371e-01 2.553e-01 1.819e-02 +H2O(g) 0.68 4.819e+00 0.096 2.371e-01 2.553e-01 1.819e-02 -----------------------------Solution composition------------------------------ @@ -7381,52 +7462,53 @@ H2O(g) 0.68 4.820e+00 0.096 2.371e-01 2.553e-01 1.819e-02 ----------------------------Description of solution---------------------------- pH = 3.049 Charge balance - pe = 11.690 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 603 - Density (g/cm³) = 1.00048 + pe = 2.101 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 558 + Density (g/cm³) = 1.00048 Volume (L) = 1.05549 + Viscosity (mPa s) = 0.38726 Activity of water = 0.978 - Ionic strength (mol/kgw) = 9.250e-04 + Ionic strength (mol/kgw) = 9.254e-04 Mass of water (kg) = 9.954e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.383e+00 - Temperature (°C) = 75.00 + Temperature (°C) = 75.00 Pressure (atm) = 356.38 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 88 + Iterations = 84 Total H = 1.105018e+02 - Total O = 5.800438e+01 + Total O = 5.800455e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.250e-04 8.928e-04 -3.034 -3.049 -0.015 0.00 - OH- 3.136e-10 3.021e-10 -9.504 -9.520 -0.016 -5.54 + H+ 9.254e-04 8.931e-04 -3.034 -3.049 -0.015 0.00 + OH- 3.135e-10 3.020e-10 -9.504 -9.520 -0.016 -5.54 H2O 5.551e+01 9.780e-01 1.744 -0.010 0.000 18.20 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.830 -99.830 0.000 39.01 +C(-4) 7.616e-24 + CH4 7.616e-24 7.618e-24 -23.118 -23.118 0.000 39.01 C(4) 1.383e+00 CO2 1.199e+00 1.199e+00 0.079 0.079 0.000 36.47 (CO2)2 9.152e-02 9.154e-02 -1.038 -1.038 0.000 72.93 - HCO3- 9.250e-04 8.917e-04 -3.034 -3.050 -0.016 26.23 - CO3-2 1.273e-10 1.100e-10 -9.895 -9.959 -0.064 -4.69 -H(0) 2.154e-33 - H2 1.077e-33 1.077e-33 -32.968 -32.968 0.000 28.42 -O(0) 2.356e-13 - O2 1.178e-13 1.178e-13 -12.929 -12.929 0.000 32.08 + HCO3- 9.254e-04 8.920e-04 -3.034 -3.050 -0.016 26.16 + CO3-2 1.212e-10 1.047e-10 -9.916 -9.980 -0.064 -0.79 +H(0) 3.244e-14 + H2 1.622e-14 1.622e-14 -13.790 -13.790 0.000 28.42 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.285 -51.285 0.000 32.08 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 356 atm) - CH4(g) -96.61 -99.83 -3.22 CH4 + CH4(g) -19.89 -23.12 -3.22 CH4 CO2(g) 2.15 0.08 -2.07 CO2 Pressure 351.6 atm, phi 0.401 - H2(g) -29.68 -32.97 -3.29 H2 + H2(g) -10.50 -13.79 -3.29 H2 H2O(g) -0.33 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096 - O2(g) -9.66 -12.93 -3.27 O2 + O2(g) -48.01 -51.28 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7454,7 +7536,7 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 408.57 atmospheres (Peng-Robinson calculation) +Total pressure: 408.56 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.04e-02 liters/mole P * Vm / RT: 0.72047 (Compressibility Factor Z) @@ -7463,64 +7545,65 @@ Total pressure: 408.57 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.61 4.030e+02 0.385 1.862e+01 1.958e+01 9.533e-01 +CO2(g) 2.61 4.029e+02 0.385 1.862e+01 1.958e+01 9.533e-01 H2O(g) 0.75 5.616e+00 0.085 2.553e-01 2.728e-01 1.752e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.430e+00 1.423e+00 + C 1.431e+00 1.423e+00 ----------------------------Description of solution---------------------------- pH = 3.032 Charge balance - pe = 11.711 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 625 - Density (g/cm³) = 1.00298 + pe = 2.336 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 578 + Density (g/cm³) = 1.00298 Volume (L) = 1.05459 + Viscosity (mPa s) = 0.38867 Activity of water = 0.977 - Ionic strength (mol/kgw) = 9.623e-04 + Ionic strength (mol/kgw) = 9.626e-04 Mass of water (kg) = 9.951e-01 - Total alkalinity (eq/kg) = 1.220e-09 - Total CO2 (mol/kg) = 1.430e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 408.57 - Electrical balance (eq) = -1.214e-09 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.431e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 408.56 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 99 + Iterations = 95 Total H = 1.104668e+02 - Total O = 5.808018e+01 + Total O = 5.808036e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.623e-04 9.283e-04 -3.017 -3.032 -0.016 0.00 - OH- 3.154e-10 3.036e-10 -9.501 -9.518 -0.016 -5.68 + H+ 9.626e-04 9.286e-04 -3.017 -3.032 -0.016 0.00 + OH- 3.153e-10 3.035e-10 -9.501 -9.518 -0.016 -5.68 H2O 5.551e+01 9.773e-01 1.744 -0.010 0.000 18.16 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.875 -99.875 0.000 39.00 -C(4) 1.430e+00 +C(-4) 1.331e-25 + CH4 1.331e-25 1.332e-25 -24.876 -24.876 0.000 39.00 +C(4) 1.431e+00 CO2 1.235e+00 1.236e+00 0.092 0.092 0.000 36.39 (CO2)2 9.711e-02 9.713e-02 -1.013 -1.013 0.000 72.77 - HCO3- 9.623e-04 9.271e-04 -3.017 -3.033 -0.016 26.31 - CO3-2 1.343e-10 1.157e-10 -9.872 -9.937 -0.065 -4.21 -H(0) 2.012e-33 - H2 1.006e-33 1.006e-33 -32.997 -32.997 0.000 28.40 -O(0) 2.450e-13 - O2 1.225e-13 1.225e-13 -12.912 -12.912 0.000 31.97 + HCO3- 9.626e-04 9.274e-04 -3.017 -3.033 -0.016 26.27 + CO3-2 1.269e-10 1.093e-10 -9.897 -9.961 -0.065 -0.29 +H(0) 1.131e-14 + H2 5.657e-15 5.659e-15 -14.247 -14.247 0.000 28.40 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.412 -50.412 0.000 31.97 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 409 atm) - CH4(g) -96.62 -99.88 -3.25 CH4 - CO2(g) 2.19 0.09 -2.10 CO2 Pressure 403.0 atm, phi 0.385 - H2(g) -29.69 -33.00 -3.31 H2 + CH4(g) -21.62 -24.88 -3.25 CH4 + CO2(g) 2.19 0.09 -2.10 CO2 Pressure 402.9 atm, phi 0.385 + H2(g) -10.94 -14.25 -3.31 H2 H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085 - O2(g) -9.62 -12.91 -3.30 O2 + O2(g) -47.12 -50.41 -3.30 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7555,10 +7638,10 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 471.45 atmospheres (Peng-Robinson calculation) +Total pressure: 471.44 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.80e-02 liters/mole - P * Vm / RT: 0.79277 (Compressibility Factor Z) + P * Vm / RT: 0.79276 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -7571,57 +7654,58 @@ H2O(g) 0.82 6.552e+00 0.076 2.728e-01 2.893e-01 1.646e-02 Elements Molality Moles - C 1.481e+00 1.473e+00 + C 1.481e+00 1.474e+00 ----------------------------Description of solution---------------------------- pH = 3.013 Charge balance - pe = 12.361 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 650 - Density (g/cm³) = 1.00591 + pe = 2.768 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 602 + Density (g/cm³) = 1.00591 Volume (L) = 1.05341 + Viscosity (mPa s) = 0.39037 Activity of water = 0.977 Ionic strength (mol/kgw) = 1.006e-03 Mass of water (kg) = 9.948e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.481e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 471.45 - Electrical balance (eq) = -1.214e-09 + Temperature (°C) = 75.00 + Pressure (atm) = 471.44 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 146 (247 overall) Total H = 1.104339e+02 - Total O = 5.816380e+01 + Total O = 5.816399e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.006e-03 9.701e-04 -2.997 -3.013 -0.016 0.00 - OH- 3.186e-10 3.065e-10 -9.497 -9.514 -0.017 -5.84 + H+ 1.006e-03 9.702e-04 -2.997 -3.013 -0.016 0.00 + OH- 3.185e-10 3.065e-10 -9.497 -9.514 -0.017 -5.84 H2O 5.551e+01 9.766e-01 1.744 -0.010 0.000 18.11 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -104.949 -104.949 0.000 38.98 +C(-4) 6.275e-29 + CH4 6.275e-29 6.276e-29 -28.202 -28.202 0.000 38.98 C(4) 1.481e+00 CO2 1.274e+00 1.274e+00 0.105 0.105 0.000 36.29 (CO2)2 1.032e-01 1.033e-01 -0.986 -0.986 0.000 72.58 - HCO3- 1.006e-03 9.688e-04 -2.997 -3.014 -0.016 26.41 - CO3-2 1.429e-10 1.228e-10 -9.845 -9.911 -0.066 -3.66 -H(0) 1.033e-34 - H2 5.165e-35 5.166e-35 -34.287 -34.287 0.000 28.38 -O(0) 8.283e-11 - O2 4.141e-11 4.142e-11 -10.383 -10.383 0.000 31.83 + HCO3- 1.006e-03 9.689e-04 -2.997 -3.014 -0.016 26.40 + CO3-2 1.339e-10 1.150e-10 -9.873 -9.939 -0.066 0.29 +H(0) 1.588e-15 + H2 7.938e-16 7.940e-16 -15.100 -15.100 0.000 28.38 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -48.756 -48.756 0.000 31.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 471 atm) - CH4(g) -101.66 -104.95 -3.29 CH4 + CH4(g) -24.91 -28.20 -3.29 CH4 CO2(g) 2.24 0.11 -2.13 CO2 Pressure 464.9 atm, phi 0.372 - H2(g) -30.95 -34.29 -3.34 H2 + H2(g) -11.76 -15.10 -3.34 H2 H2O(g) -0.30 -0.01 0.29 H2O Pressure 6.6 atm, phi 0.076 - O2(g) -7.06 -10.38 -3.33 O2 + O2(g) -45.43 -48.76 -3.33 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7656,10 +7740,10 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 547.26 atmospheres (Peng-Robinson calculation) +Total pressure: 547.25 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.59e-02 liters/mole - P * Vm / RT: 0.87961 (Compressibility Factor Z) + P * Vm / RT: 0.87960 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -7677,52 +7761,53 @@ H2O(g) 0.88 7.646e+00 0.068 2.893e-01 3.042e-01 1.496e-02 ----------------------------Description of solution---------------------------- pH = 2.992 Charge balance - pe = 12.382 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 680 - Density (g/cm³) = 1.00936 + pe = 12.662 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 630 + Density (g/cm³) = 1.00936 Volume (L) = 1.05188 + Viscosity (mPa s) = 0.39243 Activity of water = 0.976 Ionic strength (mol/kgw) = 1.058e-03 Mass of water (kg) = 9.945e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.535e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 547.26 - Electrical balance (eq) = -1.213e-09 + Temperature (°C) = 75.00 + Pressure (atm) = 547.25 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 101 (202 overall) Total H = 1.104039e+02 - Total O = 5.825566e+01 + Total O = 5.825587e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.058e-03 1.020e-03 -2.975 -2.992 -0.016 0.00 - OH- 3.237e-10 3.112e-10 -9.490 -9.507 -0.017 -6.01 - H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 18.05 + H+ 1.058e-03 1.019e-03 -2.975 -2.992 -0.016 0.00 + OH- 3.238e-10 3.113e-10 -9.490 -9.507 -0.017 -6.01 + H2O 5.551e+01 9.757e-01 1.744 -0.011 0.000 18.05 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -104.970 -104.970 0.000 38.96 + CH4 0.000e+00 0.000e+00 -107.213 -107.213 0.000 38.96 C(4) 1.535e+00 CO2 1.314e+00 1.315e+00 0.119 0.119 0.000 36.18 (CO2)2 1.099e-01 1.100e-01 -0.959 -0.959 0.000 72.36 - HCO3- 1.058e-03 1.018e-03 -2.975 -2.992 -0.017 26.52 - CO3-2 1.537e-10 1.316e-10 -9.813 -9.881 -0.067 -3.02 -H(0) 9.636e-35 - H2 4.818e-35 4.819e-35 -34.317 -34.317 0.000 28.36 -O(0) 8.286e-11 - O2 4.143e-11 4.144e-11 -10.383 -10.383 0.000 31.68 + HCO3- 1.058e-03 1.018e-03 -2.975 -2.992 -0.017 26.54 + CO3-2 1.425e-10 1.221e-10 -9.846 -9.913 -0.067 0.96 +H(0) 2.649e-35 + H2 1.325e-35 1.325e-35 -34.878 -34.878 0.000 28.36 +O(0) 1.096e-09 + O2 5.480e-10 5.482e-10 -9.261 -9.261 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 547 atm) - CH4(g) -101.63 -104.97 -3.34 CH4 + CH4(g) -103.88 -107.21 -3.34 CH4 CO2(g) 2.29 0.12 -2.17 CO2 Pressure 539.6 atm, phi 0.364 - H2(g) -30.95 -34.32 -3.37 H2 + H2(g) -31.51 -34.88 -3.37 H2 H2O(g) -0.28 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068 - O2(g) -7.02 -10.38 -3.36 O2 + O2(g) -5.90 -9.26 -3.36 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7757,10 +7842,10 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 638.76 atmospheres (Peng-Robinson calculation) +Total pressure: 638.75 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.40e-02 liters/mole - P * Vm / RT: 0.98350 (Compressibility Factor Z) + P * Vm / RT: 0.98348 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -7778,52 +7863,53 @@ H2O(g) 0.95 8.913e+00 0.062 3.042e-01 3.172e-01 1.297e-02 ----------------------------Description of solution---------------------------- pH = 2.967 Charge balance - pe = 12.405 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 716 - Density (g/cm³) = 1.01339 + pe = 12.685 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 662 + Density (g/cm³) = 1.01339 Volume (L) = 1.04992 + Viscosity (mPa s) = 0.39492 Activity of water = 0.975 - Ionic strength (mol/kgw) = 1.121e-03 + Ionic strength (mol/kgw) = 1.120e-03 Mass of water (kg) = 9.943e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.593e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 638.76 - Electrical balance (eq) = -1.213e-09 + Temperature (°C) = 75.00 + Pressure (atm) = 638.75 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 36 (137 overall) Total H = 1.103780e+02 - Total O = 5.835609e+01 + Total O = 5.835631e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.121e-03 1.079e-03 -2.950 -2.967 -0.017 0.00 - OH- 3.315e-10 3.184e-10 -9.480 -9.497 -0.018 -6.22 + H+ 1.120e-03 1.078e-03 -2.951 -2.967 -0.017 0.00 + OH- 3.317e-10 3.186e-10 -9.479 -9.497 -0.018 -6.22 H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 17.99 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -104.998 -104.998 0.000 38.94 + CH4 0.000e+00 0.000e+00 -107.241 -107.241 0.000 38.94 C(4) 1.593e+00 CO2 1.357e+00 1.357e+00 0.133 0.133 0.000 36.05 (CO2)2 1.172e-01 1.173e-01 -0.931 -0.931 0.000 72.11 - HCO3- 1.121e-03 1.077e-03 -2.950 -2.968 -0.017 26.64 - CO3-2 1.672e-10 1.427e-10 -9.777 -9.845 -0.069 -2.28 -H(0) 8.863e-35 - H2 4.432e-35 4.433e-35 -34.353 -34.353 0.000 28.33 -O(0) 8.288e-11 - O2 4.144e-11 4.145e-11 -10.383 -10.382 0.000 31.50 + HCO3- 1.120e-03 1.076e-03 -2.951 -2.968 -0.017 26.72 + CO3-2 1.531e-10 1.307e-10 -9.815 -9.884 -0.069 1.73 +H(0) 2.437e-35 + H2 1.218e-35 1.219e-35 -34.914 -34.914 0.000 28.33 +O(0) 1.096e-09 + O2 5.482e-10 5.483e-10 -9.261 -9.261 0.000 31.50 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 639 atm) - CH4(g) -101.61 -105.00 -3.39 CH4 + CH4(g) -103.85 -107.24 -3.39 CH4 CO2(g) 2.36 0.13 -2.22 CO2 Pressure 629.8 atm, phi 0.360 - H2(g) -30.95 -34.35 -3.41 H2 + H2(g) -31.51 -34.91 -3.41 H2 H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.9 atm, phi 0.062 - O2(g) -6.98 -10.38 -3.40 O2 + O2(g) -5.86 -9.26 -3.40 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7858,16 +7944,16 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 749.42 atmospheres (Peng-Robinson calculation) +Total pressure: 749.41 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.22e-02 liters/mole - P * Vm / RT: 1.10757 (Compressibility Factor Z) + P * Vm / RT: 1.10755 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.87 7.391e+02 0.363 2.242e+01 2.336e+01 9.402e-01 +CO2(g) 2.87 7.390e+02 0.363 2.242e+01 2.336e+01 9.402e-01 H2O(g) 1.02 1.037e+01 0.057 3.172e-01 3.276e-01 1.043e-02 -----------------------------Solution composition------------------------------ @@ -7878,53 +7964,54 @@ H2O(g) 1.02 1.037e+01 0.057 3.172e-01 3.276e-01 1.043e-02 ----------------------------Description of solution---------------------------- - pH = 2.939 Charge balance - pe = 12.431 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 758 - Density (g/cm³) = 1.01812 - Volume (L) = 1.04744 + pH = 2.940 Charge balance + pe = 12.710 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 700 + Density (g/cm³) = 1.01812 + Volume (L) = 1.04745 + Viscosity (mPa s) = 0.39795 Activity of water = 0.974 - Ionic strength (mol/kgw) = 1.196e-03 + Ionic strength (mol/kgw) = 1.194e-03 Mass of water (kg) = 9.941e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.653e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 749.42 - Electrical balance (eq) = -1.212e-09 + Temperature (°C) = 75.00 + Pressure (atm) = 749.41 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.103571e+02 - Total O = 5.846520e+01 + Iterations = 36 (137 overall) + Total H = 1.103572e+02 + Total O = 5.846545e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.196e-03 1.150e-03 -2.922 -2.939 -0.017 0.00 - OH- 3.429e-10 3.290e-10 -9.465 -9.483 -0.018 -6.44 + H+ 1.194e-03 1.148e-03 -2.923 -2.940 -0.017 0.00 + OH- 3.434e-10 3.295e-10 -9.464 -9.482 -0.018 -6.44 H2O 5.551e+01 9.740e-01 1.744 -0.011 0.000 17.91 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -105.034 -105.034 0.000 38.91 + CH4 0.000e+00 0.000e+00 -107.277 -107.277 0.000 38.91 C(4) 1.653e+00 CO2 1.402e+00 1.402e+00 0.147 0.147 0.000 35.91 (CO2)2 1.251e-01 1.251e-01 -0.903 -0.903 0.000 71.82 - HCO3- 1.196e-03 1.148e-03 -2.922 -2.940 -0.018 26.79 - CO3-2 1.843e-10 1.567e-10 -9.734 -9.805 -0.070 -1.43 -H(0) 8.015e-35 - H2 4.007e-35 4.009e-35 -34.397 -34.397 0.000 28.29 -O(0) 8.291e-11 - O2 4.145e-11 4.146e-11 -10.382 -10.382 0.000 31.30 + HCO3- 1.194e-03 1.147e-03 -2.923 -2.941 -0.018 26.91 + CO3-2 1.663e-10 1.414e-10 -9.779 -9.849 -0.070 2.61 +H(0) 2.204e-35 + H2 1.102e-35 1.102e-35 -34.958 -34.958 0.000 28.29 +O(0) 1.097e-09 + O2 5.483e-10 5.484e-10 -9.261 -9.261 0.000 31.30 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 749 atm) - CH4(g) -101.58 -105.03 -3.46 CH4 - CO2(g) 2.43 0.15 -2.28 CO2 Pressure 739.1 atm, phi 0.363 - H2(g) -30.94 -34.40 -3.45 H2 + CH4(g) -103.82 -107.28 -3.46 CH4 + CO2(g) 2.43 0.15 -2.28 CO2 Pressure 739.0 atm, phi 0.363 + H2(g) -31.50 -34.96 -3.45 H2 H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.4 atm, phi 0.057 - O2(g) -6.93 -10.38 -3.45 O2 + O2(g) -5.81 -9.26 -3.45 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7959,17 +8046,17 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 883.69 atmospheres (Peng-Robinson calculation) +Total pressure: 883.67 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.06e-02 liters/mole - P * Vm / RT: 1.25589 (Compressibility Factor Z) + P * Vm / RT: 1.25587 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.94 8.717e+02 0.375 2.336e+01 2.429e+01 9.375e-01 -H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.290e-03 +CO2(g) 2.94 8.716e+02 0.375 2.336e+01 2.429e+01 9.375e-01 +H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.291e-03 -----------------------------Solution composition------------------------------ @@ -7979,53 +8066,54 @@ H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.290e-03 ----------------------------Description of solution---------------------------- - pH = 2.908 Charge balance - pe = 12.460 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 808 - Density (g/cm³) = 1.02365 - Volume (L) = 1.04434 + pH = 2.909 Charge balance + pe = 12.739 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 746 + Density (g/cm³) = 1.02365 + Volume (L) = 1.04435 + Viscosity (mPa s) = 0.40166 Activity of water = 0.973 - Ionic strength (mol/kgw) = 1.288e-03 + Ionic strength (mol/kgw) = 1.284e-03 Mass of water (kg) = 9.939e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.716e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 883.69 - Electrical balance (eq) = -1.212e-09 + Temperature (°C) = 75.00 + Pressure (atm) = 883.67 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 36 (137 overall) Total H = 1.103426e+02 - Total O = 5.858289e+01 + Total O = 5.858316e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.288e-03 1.237e-03 -2.890 -2.908 -0.017 0.00 - OH- 3.594e-10 3.444e-10 -9.444 -9.463 -0.019 -6.70 + H+ 1.284e-03 1.234e-03 -2.891 -2.909 -0.017 0.00 + OH- 3.604e-10 3.454e-10 -9.443 -9.462 -0.018 -6.70 H2O 5.551e+01 9.731e-01 1.744 -0.012 0.000 17.82 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -105.080 -105.079 0.000 38.88 + CH4 0.000e+00 0.000e+00 -107.322 -107.322 0.000 38.88 C(4) 1.716e+00 CO2 1.448e+00 1.448e+00 0.161 0.161 0.000 35.74 (CO2)2 1.335e-01 1.335e-01 -0.875 -0.875 0.000 71.48 - HCO3- 1.288e-03 1.235e-03 -2.890 -2.908 -0.018 26.96 - CO3-2 2.062e-10 1.746e-10 -9.686 -9.758 -0.072 -0.46 -H(0) 7.098e-35 - H2 3.549e-35 3.550e-35 -34.450 -34.450 0.000 28.26 -O(0) 8.292e-11 - O2 4.146e-11 4.147e-11 -10.382 -10.382 0.000 31.07 + HCO3- 1.284e-03 1.232e-03 -2.891 -2.910 -0.018 27.14 + CO3-2 1.828e-10 1.548e-10 -9.738 -9.810 -0.072 3.61 +H(0) 1.952e-35 + H2 9.759e-36 9.762e-36 -35.011 -35.010 0.000 28.26 +O(0) 1.097e-09 + O2 5.483e-10 5.485e-10 -9.261 -9.261 0.000 31.07 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 884 atm) - CH4(g) -101.54 -105.08 -3.53 CH4 - CO2(g) 2.51 0.16 -2.35 CO2 Pressure 871.7 atm, phi 0.375 - H2(g) -30.94 -34.45 -3.51 H2 + CH4(g) -103.79 -107.32 -3.53 CH4 + CO2(g) 2.51 0.16 -2.35 CO2 Pressure 871.6 atm, phi 0.375 + H2(g) -31.50 -35.01 -3.51 H2 H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053 - O2(g) -6.87 -10.38 -3.52 O2 + O2(g) -5.75 -9.26 -3.52 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8060,73 +8148,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 1047.35 atmospheres (Peng-Robinson calculation) +Total pressure: 1047.32 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.91e-02 liters/mole - P * Vm / RT: 1.43383 (Compressibility Factor Z) + P * Vm / RT: 1.43380 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 3.01 1.033e+03 0.398 2.429e+01 2.523e+01 9.354e-01 -H2O(g) 1.14 1.386e+01 0.051 3.349e-01 3.384e-01 3.492e-03 +H2O(g) 1.14 1.386e+01 0.051 3.349e-01 3.384e-01 3.493e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.781e+00 1.770e+00 + C 1.781e+00 1.771e+00 ----------------------------Description of solution---------------------------- - pH = 2.872 Charge balance - pe = 12.493 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 869 - Density (g/cm³) = 1.03011 - Volume (L) = 1.04049 + pH = 2.874 Charge balance + pe = 12.772 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 801 + Density (g/cm³) = 1.03011 + Volume (L) = 1.04050 + Viscosity (mPa s) = 0.40620 Activity of water = 0.972 - Ionic strength (mol/kgw) = 1.401e-03 + Ionic strength (mol/kgw) = 1.394e-03 Mass of water (kg) = 9.939e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.781e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 1047.35 - Electrical balance (eq) = -1.211e-09 + Temperature (°C) = 75.00 + Pressure (atm) = 1047.32 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 + Iterations = 36 (137 overall) Total H = 1.103356e+02 - Total O = 5.870864e+01 + Total O = 5.870894e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.401e-03 1.344e-03 -2.854 -2.872 -0.018 0.00 - OH- 3.833e-10 3.668e-10 -9.416 -9.436 -0.019 -6.98 + H+ 1.394e-03 1.338e-03 -2.856 -2.874 -0.018 0.00 + OH- 3.850e-10 3.684e-10 -9.415 -9.434 -0.019 -6.98 H2O 5.551e+01 9.721e-01 1.744 -0.012 0.000 17.72 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -105.138 -105.138 0.000 38.84 + CH4 0.000e+00 0.000e+00 -107.381 -107.381 0.000 38.84 C(4) 1.781e+00 CO2 1.495e+00 1.496e+00 0.175 0.175 0.000 35.55 (CO2)2 1.423e-01 1.424e-01 -0.847 -0.847 0.000 71.10 - HCO3- 1.401e-03 1.342e-03 -2.854 -2.872 -0.019 27.15 - CO3-2 2.347e-10 1.976e-10 -9.630 -9.704 -0.075 0.64 -H(0) 6.125e-35 - H2 3.063e-35 3.064e-35 -34.514 -34.514 0.000 28.21 -O(0) 8.292e-11 - O2 4.146e-11 4.147e-11 -10.382 -10.382 0.000 30.82 + HCO3- 1.394e-03 1.336e-03 -2.856 -2.874 -0.019 27.39 + CO3-2 2.036e-10 1.715e-10 -9.691 -9.766 -0.075 4.74 +H(0) 1.684e-35 + H2 8.422e-36 8.424e-36 -35.075 -35.074 0.000 28.21 +O(0) 1.097e-09 + O2 5.484e-10 5.486e-10 -9.261 -9.261 0.000 30.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 1047 atm) - CH4(g) -101.51 -105.14 -3.63 CH4 + CH4(g) -103.75 -107.38 -3.63 CH4 CO2(g) 2.61 0.17 -2.44 CO2 Pressure 1033.5 atm, phi 0.398 - H2(g) -30.93 -34.51 -3.58 H2 + H2(g) -31.49 -35.07 -3.58 H2 H2O(g) -0.15 -0.01 0.14 H2O Pressure 13.9 atm, phi 0.051 - O2(g) -6.79 -10.38 -3.59 O2 + O2(g) -5.67 -9.26 -3.59 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8198,16 +8287,15 @@ H2O(g) -0.00 9.971e-01 0.991 0.000e+00 3.285e-02 3.285e-02 pH = 6.120 Charge balance pe = 6.720 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 0 - Density (g/cm³) = 0.95835 + Specific Conductance (µS/cm, 100°C) = 0 + Density (g/cm³) = 0.95835 Volume (L) = 1.04285 + Viscosity (mPa s) = 0.28158 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.610e-07 Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 1.217e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 100.00 + Temperature (°C) = 100.00 Pressure (atm) = 1.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.08 @@ -8218,7 +8306,7 @@ H2O(g) -0.00 9.971e-01 0.991 0.000e+00 3.285e-02 3.285e-02 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 7.616e-07 7.607e-07 -6.118 -6.119 -0.001 -5.96 H+ 7.604e-07 7.594e-07 -6.119 -6.120 -0.001 0.00 @@ -8282,53 +8370,54 @@ H2O(g) 0.06 1.139e+00 0.877 3.285e-02 3.984e-02 6.990e-03 ----------------------------Description of solution---------------------------- - pH = 3.545 Charge balance - pe = 9.293 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 231 - Density (g/cm³) = 0.96086 + pH = 3.544 Charge balance + pe = 9.307 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 209 + Density (g/cm³) = 0.96086 Volume (L) = 1.05014 + Viscosity (mPa s) = 0.28235 Activity of water = 0.996 - Ionic strength (mol/kgw) = 2.919e-04 + Ionic strength (mol/kgw) = 2.920e-04 Mass of water (kg) = 9.993e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 2.218e-01 - Temperature (°C) = 100.00 + Temperature (°C) = 100.00 Pressure (atm) = 23.39 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.109328e+02 - Total O = 5.590968e+01 + Total O = 5.590969e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 2.919e-04 2.854e-04 -3.535 -3.545 -0.010 0.00 + H+ 2.920e-04 2.855e-04 -3.535 -3.544 -0.010 0.00 OH- 2.101e-09 2.053e-09 -8.678 -8.688 -0.010 -6.03 H2O 5.551e+01 9.963e-01 1.744 -0.002 0.000 18.78 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.885 -87.885 0.000 41.03 + CH4 0.000e+00 0.000e+00 -87.998 -87.998 0.000 41.03 C(4) 2.218e-01 CO2 2.131e-01 2.131e-01 -0.671 -0.671 0.000 38.83 (CO2)2 4.215e-03 4.215e-03 -2.375 -2.375 0.000 77.65 - HCO3- 2.919e-04 2.853e-04 -3.535 -3.545 -0.010 24.74 - CO3-2 7.879e-11 7.191e-11 -10.104 -10.143 -0.040 -13.79 -H(0) 1.613e-29 - H2 8.066e-30 8.066e-30 -29.093 -29.093 0.000 28.56 -O(0) 2.673e-15 - O2 1.336e-15 1.336e-15 -14.874 -14.874 0.000 33.82 + HCO3- 2.920e-04 2.854e-04 -3.535 -3.545 -0.010 24.09 + CO3-2 7.842e-11 7.157e-11 -10.106 -10.145 -0.040 -7.90 +H(0) 1.512e-29 + H2 7.558e-30 7.559e-30 -29.122 -29.122 0.000 28.56 +O(0) 3.044e-15 + O2 1.522e-15 1.522e-15 -14.818 -14.818 0.000 33.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 23 atm) - CH4(g) -84.87 -87.88 -3.02 CH4 + CH4(g) -84.98 -88.00 -3.02 CH4 CO2(g) 1.32 -0.67 -1.99 CO2 Pressure 22.3 atm, phi 0.939 - H2(g) -25.98 -29.09 -3.11 H2 + H2(g) -26.01 -29.12 -3.11 H2 H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877 - O2(g) -11.75 -14.87 -3.13 O2 + O2(g) -11.69 -14.82 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8372,57 +8461,58 @@ H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03 Elements Molality Moles - C 4.049e-01 4.045e-01 + C 4.049e-01 4.046e-01 ----------------------------Description of solution---------------------------- pH = 3.416 Charge balance - pe = 9.452 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 311 - Density (g/cm³) = 0.96303 + pe = 1.885 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 281 + Density (g/cm³) = 0.96303 Volume (L) = 1.05598 + Viscosity (mPa s) = 0.28297 Activity of water = 0.993 - Ionic strength (mol/kgw) = 3.938e-04 + Ionic strength (mol/kgw) = 3.940e-04 Mass of water (kg) = 9.991e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 4.049e-01 - Temperature (°C) = 100.00 + Temperature (°C) = 100.00 Pressure (atm) = 44.15 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 34 Total H = 1.109161e+02 - Total O = 5.626716e+01 + Total O = 5.626718e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 3.938e-04 3.838e-04 -3.405 -3.416 -0.011 0.00 + H+ 3.940e-04 3.840e-04 -3.404 -3.416 -0.011 0.00 OH- 1.590e-09 1.548e-09 -8.799 -8.810 -0.012 -6.11 H2O 5.551e+01 9.933e-01 1.744 -0.003 0.000 18.76 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.885 -87.885 0.000 41.01 +C(-4) 4.444e-28 + CH4 4.444e-28 4.444e-28 -27.352 -27.352 0.000 41.01 C(4) 4.049e-01 CO2 3.780e-01 3.780e-01 -0.423 -0.422 0.000 38.77 (CO2)2 1.326e-02 1.326e-02 -1.877 -1.877 0.000 77.53 - HCO3- 3.938e-04 3.836e-04 -3.405 -3.416 -0.011 24.81 - CO3-2 8.198e-11 7.378e-11 -10.086 -10.132 -0.046 -13.47 -H(0) 1.378e-29 - H2 6.889e-30 6.889e-30 -29.162 -29.162 0.000 28.55 -O(0) 3.513e-15 - O2 1.757e-15 1.757e-15 -14.755 -14.755 0.000 33.76 + HCO3- 3.940e-04 3.838e-04 -3.404 -3.416 -0.011 24.18 + CO3-2 8.124e-11 7.310e-11 -10.090 -10.136 -0.046 -7.58 +H(0) 1.872e-14 + H2 9.362e-15 9.363e-15 -14.029 -14.029 0.000 28.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -45.022 -45.022 0.000 33.76 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 44 atm) - CH4(g) -84.86 -87.89 -3.03 CH4 + CH4(g) -24.32 -27.35 -3.03 CH4 CO2(g) 1.58 -0.42 -2.00 CO2 Pressure 42.9 atm, phi 0.888 - H2(g) -26.04 -29.16 -3.12 H2 + H2(g) -10.91 -14.03 -3.12 H2 H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779 - O2(g) -11.62 -14.76 -3.14 O2 + O2(g) -41.89 -45.02 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8470,53 +8560,54 @@ H2O(g) 0.17 1.465e+00 0.695 4.816e-02 5.795e-02 9.787e-03 ----------------------------Description of solution---------------------------- - pH = 3.349 Charge balance - pe = 9.639 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 363 - Density (g/cm³) = 0.96489 + pH = 3.348 Charge balance + pe = 1.949 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 328 + Density (g/cm³) = 0.96489 Volume (L) = 1.06054 + Viscosity (mPa s) = 0.28353 Activity of water = 0.991 - Ionic strength (mol/kgw) = 4.606e-04 + Ionic strength (mol/kgw) = 4.609e-04 Mass of water (kg) = 9.989e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 5.538e-01 - Temperature (°C) = 100.00 + Temperature (°C) = 100.00 Pressure (atm) = 63.31 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.108965e+02 - Total O = 5.655461e+01 + Total O = 5.655464e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 4.606e-04 4.480e-04 -3.337 -3.349 -0.012 0.00 - OH- 1.384e-09 1.344e-09 -8.859 -8.872 -0.013 -6.19 + H+ 4.609e-04 4.483e-04 -3.336 -3.348 -0.012 0.00 + OH- 1.383e-09 1.343e-09 -8.859 -8.872 -0.013 -6.19 H2O 5.551e+01 9.910e-01 1.744 -0.004 0.000 18.74 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -88.732 -88.732 0.000 40.98 +C(-4) 6.246e-28 + CH4 6.246e-28 6.246e-28 -27.204 -27.204 0.000 40.98 C(4) 5.538e-01 CO2 5.058e-01 5.059e-01 -0.296 -0.296 0.000 38.71 (CO2)2 2.375e-02 2.375e-02 -1.624 -1.624 0.000 77.42 - HCO3- 4.606e-04 4.477e-04 -3.337 -3.349 -0.012 24.86 - CO3-2 8.461e-11 7.552e-11 -10.073 -10.122 -0.049 -13.18 -H(0) 7.767e-30 - H2 3.883e-30 3.884e-30 -29.411 -29.411 0.000 28.54 -O(0) 1.064e-14 - O2 5.320e-15 5.321e-15 -14.274 -14.274 0.000 33.69 + HCO3- 4.609e-04 4.480e-04 -3.336 -3.349 -0.012 24.25 + CO3-2 8.350e-11 7.453e-11 -10.078 -10.128 -0.049 -7.29 +H(0) 1.871e-14 + H2 9.357e-15 9.358e-15 -14.029 -14.029 0.000 28.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -45.038 -45.038 0.000 33.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 63 atm) - CH4(g) -85.69 -88.73 -3.04 CH4 + CH4(g) -24.16 -27.20 -3.04 CH4 CO2(g) 1.72 -0.30 -2.01 CO2 Pressure 61.8 atm, phi 0.844 - H2(g) -26.28 -29.41 -3.13 H2 + H2(g) -10.90 -14.03 -3.13 H2 H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.695 - O2(g) -11.13 -14.27 -3.14 O2 + O2(g) -41.89 -45.04 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8560,57 +8651,58 @@ H2O(g) 0.22 1.653e+00 0.621 5.795e-02 6.931e-02 1.136e-02 Elements Molality Moles - C 6.740e-01 6.731e-01 + C 6.740e-01 6.732e-01 ----------------------------Description of solution---------------------------- pH = 3.306 Charge balance - pe = 9.728 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 400 - Density (g/cm³) = 0.96649 + pe = 2.091 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 362 + Density (g/cm³) = 0.96649 Volume (L) = 1.06404 + Viscosity (mPa s) = 0.28404 Activity of water = 0.989 - Ionic strength (mol/kgw) = 5.088e-04 + Ionic strength (mol/kgw) = 5.092e-04 Mass of water (kg) = 9.987e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 6.740e-01 - Temperature (°C) = 100.00 + Temperature (°C) = 100.00 Pressure (atm) = 81.00 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 26 Total H = 1.108738e+02 - Total O = 5.678319e+01 + Total O = 5.678324e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.088e-04 4.943e-04 -3.293 -3.306 -0.013 0.00 - OH- 1.272e-09 1.234e-09 -8.896 -8.909 -0.013 -6.27 + H+ 5.092e-04 4.947e-04 -3.293 -3.306 -0.013 0.00 + OH- 1.271e-09 1.233e-09 -8.896 -8.909 -0.013 -6.27 H2O 5.551e+01 9.891e-01 1.744 -0.005 0.000 18.72 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -89.029 -89.029 0.000 40.96 +C(-4) 1.164e-28 + CH4 1.164e-28 1.164e-28 -27.934 -27.934 0.000 40.96 C(4) 6.740e-01 - CO2 6.054e-01 6.055e-01 -0.218 -0.218 0.000 38.66 + CO2 6.055e-01 6.055e-01 -0.218 -0.218 0.000 38.66 (CO2)2 3.402e-02 3.403e-02 -1.468 -1.468 0.000 77.32 - HCO3- 5.088e-04 4.939e-04 -3.293 -3.306 -0.013 24.91 - CO3-2 8.690e-11 7.715e-11 -10.061 -10.113 -0.052 -12.92 -H(0) 6.186e-30 - H2 3.093e-30 3.093e-30 -29.510 -29.510 0.000 28.53 -O(0) 1.621e-14 - O2 8.103e-15 8.103e-15 -14.091 -14.091 0.000 33.64 + HCO3- 5.092e-04 4.943e-04 -3.293 -3.306 -0.013 24.32 + CO3-2 8.545e-11 7.586e-11 -10.068 -10.120 -0.052 -7.04 +H(0) 1.162e-14 + H2 5.810e-15 5.811e-15 -14.236 -14.236 0.000 28.53 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -44.639 -44.639 0.000 33.64 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 81 atm) - CH4(g) -85.98 -89.03 -3.05 CH4 + CH4(g) -24.88 -27.93 -3.05 CH4 CO2(g) 1.81 -0.22 -2.02 CO2 Pressure 79.3 atm, phi 0.805 - H2(g) -26.38 -29.51 -3.13 H2 + H2(g) -11.10 -14.24 -3.13 H2 H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.621 - O2(g) -10.94 -14.09 -3.15 O2 + O2(g) -41.49 -44.64 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8654,57 +8746,58 @@ H2O(g) 0.27 1.859e+00 0.557 6.931e-02 8.231e-02 1.301e-02 Elements Molality Moles - C 7.714e-01 7.702e-01 + C 7.714e-01 7.703e-01 ----------------------------Description of solution---------------------------- pH = 3.276 Charge balance - pe = 9.750 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 429 - Density (g/cm³) = 0.96788 + pe = 2.195 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 387 + Density (g/cm³) = 0.96788 Volume (L) = 1.06668 + Viscosity (mPa s) = 0.28451 Activity of water = 0.988 - Ionic strength (mol/kgw) = 5.455e-04 + Ionic strength (mol/kgw) = 5.461e-04 Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 7.714e-01 - Temperature (°C) = 100.00 + Temperature (°C) = 100.00 Pressure (atm) = 97.41 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 25 Total H = 1.108478e+02 - Total O = 5.696437e+01 + Total O = 5.696443e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.455e-04 5.295e-04 -3.263 -3.276 -0.013 0.00 - OH- 1.203e-09 1.166e-09 -8.920 -8.933 -0.014 -6.33 + H+ 5.461e-04 5.300e-04 -3.263 -3.276 -0.013 0.00 + OH- 1.202e-09 1.165e-09 -8.920 -8.934 -0.014 -6.33 H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.71 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -88.923 -88.923 0.000 40.94 +C(-4) 3.337e-29 + CH4 3.337e-29 3.338e-29 -28.477 -28.477 0.000 40.94 C(4) 7.714e-01 CO2 6.840e-01 6.841e-01 -0.165 -0.165 0.000 38.62 (CO2)2 4.343e-02 4.343e-02 -1.362 -1.362 0.000 77.23 - HCO3- 5.455e-04 5.290e-04 -3.263 -3.277 -0.013 24.96 - CO3-2 8.897e-11 7.868e-11 -10.051 -10.104 -0.053 -12.68 -H(0) 6.311e-30 - H2 3.155e-30 3.156e-30 -29.501 -29.501 0.000 28.52 -O(0) 1.509e-14 - O2 7.544e-15 7.545e-15 -14.122 -14.122 0.000 33.58 + HCO3- 5.461e-04 5.295e-04 -3.263 -3.276 -0.013 24.38 + CO3-2 8.718e-11 7.710e-11 -10.060 -10.113 -0.053 -6.80 +H(0) 8.159e-15 + H2 4.079e-15 4.080e-15 -14.389 -14.389 0.000 28.52 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -44.345 -44.345 0.000 33.58 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 97 atm) - CH4(g) -85.86 -88.92 -3.06 CH4 + CH4(g) -25.42 -28.48 -3.06 CH4 CO2(g) 1.87 -0.16 -2.03 CO2 Pressure 95.5 atm, phi 0.771 - H2(g) -26.36 -29.50 -3.14 H2 + H2(g) -11.25 -14.39 -3.14 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.557 - O2(g) -10.96 -14.12 -3.16 O2 + O2(g) -41.18 -44.35 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8752,53 +8845,54 @@ H2O(g) 0.32 2.085e+00 0.501 8.231e-02 9.701e-02 1.470e-02 ----------------------------Description of solution---------------------------- - pH = 3.254 Charge balance - pe = 9.727 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 451 - Density (g/cm³) = 0.96910 + pH = 3.253 Charge balance + pe = 2.035 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 408 + Density (g/cm³) = 0.96910 Volume (L) = 1.06867 + Viscosity (mPa s) = 0.28494 Activity of water = 0.986 - Ionic strength (mol/kgw) = 5.747e-04 + Ionic strength (mol/kgw) = 5.754e-04 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 8.512e-01 - Temperature (°C) = 100.00 + Temperature (°C) = 100.00 Pressure (atm) = 112.79 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Iterations = 24 Total H = 1.108184e+02 - Total O = 5.710863e+01 + Total O = 5.710869e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.747e-04 5.574e-04 -3.241 -3.254 -0.013 0.00 - OH- 1.157e-09 1.120e-09 -8.937 -8.951 -0.014 -6.40 + H+ 5.754e-04 5.580e-04 -3.240 -3.253 -0.013 0.00 + OH- 1.155e-09 1.119e-09 -8.937 -8.951 -0.014 -6.40 H2O 5.551e+01 9.864e-01 1.744 -0.006 0.000 18.70 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -88.525 -88.525 0.000 40.93 +C(-4) 1.028e-27 + CH4 1.028e-27 1.028e-27 -26.988 -26.988 0.000 40.93 C(4) 8.512e-01 - CO2 7.470e-01 7.471e-01 -0.127 -0.127 0.000 38.57 + CO2 7.471e-01 7.471e-01 -0.127 -0.127 0.000 38.57 (CO2)2 5.180e-02 5.181e-02 -1.286 -1.286 0.000 77.15 - HCO3- 5.747e-04 5.569e-04 -3.241 -3.254 -0.014 25.00 - CO3-2 9.088e-11 8.013e-11 -10.042 -10.096 -0.055 -12.47 -H(0) 7.686e-30 - H2 3.843e-30 3.844e-30 -29.415 -29.415 0.000 28.52 -O(0) 9.880e-15 - O2 4.940e-15 4.941e-15 -14.306 -14.306 0.000 33.54 + HCO3- 5.754e-04 5.575e-04 -3.240 -3.254 -0.014 24.43 + CO3-2 8.877e-11 7.826e-11 -10.052 -10.106 -0.055 -6.59 +H(0) 1.862e-14 + H2 9.308e-15 9.309e-15 -14.031 -14.031 0.000 28.52 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -45.075 -45.075 0.000 33.54 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 113 atm) - CH4(g) -85.46 -88.52 -3.07 CH4 + CH4(g) -23.92 -26.99 -3.07 CH4 CO2(g) 1.91 -0.13 -2.04 CO2 Pressure 110.7 atm, phi 0.741 - H2(g) -26.27 -29.42 -3.15 H2 + H2(g) -10.89 -14.03 -3.15 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.501 - O2(g) -11.14 -14.31 -3.17 O2 + O2(g) -41.91 -45.07 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8842,57 +8936,58 @@ H2O(g) 0.37 2.333e+00 0.451 9.701e-02 1.134e-01 1.641e-02 Elements Molality Moles - C 9.179e-01 9.161e-01 + C 9.180e-01 9.161e-01 ----------------------------Description of solution---------------------------- pH = 3.236 Charge balance - pe = 9.618 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 469 - Density (g/cm³) = 0.97021 + pe = 2.091 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 424 + Density (g/cm³) = 0.97021 Volume (L) = 1.07015 + Viscosity (mPa s) = 0.28535 Activity of water = 0.985 - Ionic strength (mol/kgw) = 5.989e-04 + Ionic strength (mol/kgw) = 5.996e-04 Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 9.179e-01 - Temperature (°C) = 100.00 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 9.180e-01 + Temperature (°C) = 100.00 Pressure (atm) = 127.46 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Iterations = 23 Total H = 1.107856e+02 - Total O = 5.722490e+01 + Total O = 5.722497e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.989e-04 5.805e-04 -3.223 -3.236 -0.014 0.00 - OH- 1.124e-09 1.088e-09 -8.949 -8.963 -0.014 -6.46 + H+ 5.996e-04 5.812e-04 -3.222 -3.236 -0.014 0.00 + OH- 1.123e-09 1.087e-09 -8.950 -8.964 -0.014 -6.46 H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.68 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.493 -87.493 0.000 40.91 -C(4) 9.179e-01 +C(-4) 5.296e-28 + CH4 5.296e-28 5.297e-28 -27.276 -27.276 0.000 40.91 +C(4) 9.180e-01 CO2 7.989e-01 7.990e-01 -0.098 -0.097 0.000 38.53 (CO2)2 5.924e-02 5.925e-02 -1.227 -1.227 0.000 77.07 - HCO3- 5.989e-04 5.800e-04 -3.223 -3.237 -0.014 25.04 - CO3-2 9.268e-11 8.152e-11 -10.033 -10.089 -0.056 -12.26 -H(0) 1.356e-29 - H2 6.781e-30 6.782e-30 -29.169 -29.169 0.000 28.51 -O(0) 3.088e-15 - O2 1.544e-15 1.544e-15 -14.811 -14.811 0.000 33.49 + HCO3- 5.996e-04 5.807e-04 -3.222 -3.236 -0.014 24.48 + CO3-2 9.025e-11 7.938e-11 -10.045 -10.100 -0.056 -6.38 +H(0) 1.536e-14 + H2 7.682e-15 7.683e-15 -14.115 -14.114 0.000 28.51 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -44.920 -44.920 0.000 33.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 127 atm) - CH4(g) -84.42 -87.49 -3.08 CH4 + CH4(g) -24.20 -27.28 -3.08 CH4 CO2(g) 1.95 -0.10 -2.05 CO2 Pressure 125.1 atm, phi 0.714 - H2(g) -26.02 -29.17 -3.15 H2 + H2(g) -10.96 -14.11 -3.15 H2 H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.451 - O2(g) -11.64 -14.81 -3.17 O2 + O2(g) -41.75 -44.92 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8940,53 +9035,54 @@ H2O(g) 0.42 2.605e+00 0.407 1.134e-01 1.315e-01 1.811e-02 ----------------------------Description of solution---------------------------- - pH = 3.222 Charge balance - pe = 9.676 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 485 - Density (g/cm³) = 0.97124 + pH = 3.221 Charge balance + pe = 2.134 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 438 + Density (g/cm³) = 0.97124 Volume (L) = 1.07126 + Viscosity (mPa s) = 0.28575 Activity of water = 0.985 - Ionic strength (mol/kgw) = 6.197e-04 + Ionic strength (mol/kgw) = 6.204e-04 Mass of water (kg) = 9.976e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 9.752e-01 - Temperature (°C) = 100.00 + Temperature (°C) = 100.00 Pressure (atm) = 141.77 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 23 Total H = 1.107494e+02 - Total O = 5.732045e+01 + Total O = 5.732053e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.197e-04 6.004e-04 -3.208 -3.222 -0.014 0.00 - OH- 1.099e-09 1.064e-09 -8.959 -8.973 -0.014 -6.51 + H+ 6.204e-04 6.011e-04 -3.207 -3.221 -0.014 0.00 + OH- 1.098e-09 1.062e-09 -8.959 -8.974 -0.014 -6.51 H2O 5.551e+01 9.845e-01 1.744 -0.007 0.000 18.67 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.822 -87.822 0.000 40.89 +C(-4) 3.275e-28 + CH4 3.275e-28 3.275e-28 -27.485 -27.485 0.000 40.89 C(4) 9.752e-01 - CO2 8.427e-01 8.429e-01 -0.074 -0.074 0.000 38.49 + CO2 8.428e-01 8.429e-01 -0.074 -0.074 0.000 38.49 (CO2)2 6.592e-02 6.593e-02 -1.181 -1.181 0.000 76.99 - HCO3- 6.197e-04 5.998e-04 -3.208 -3.222 -0.014 25.08 - CO3-2 9.442e-11 8.289e-11 -10.025 -10.081 -0.057 -12.07 -H(0) 1.097e-29 - H2 5.487e-30 5.487e-30 -29.261 -29.261 0.000 28.50 -O(0) 4.593e-15 - O2 2.297e-15 2.297e-15 -14.639 -14.639 0.000 33.45 + HCO3- 6.204e-04 6.006e-04 -3.207 -3.221 -0.014 24.53 + CO3-2 9.168e-11 8.048e-11 -10.038 -10.094 -0.057 -6.19 +H(0) 1.332e-14 + H2 6.661e-15 6.662e-15 -14.176 -14.176 0.000 28.50 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -44.807 -44.807 0.000 33.45 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 142 atm) - CH4(g) -84.74 -87.82 -3.09 CH4 + CH4(g) -24.40 -27.48 -3.09 CH4 CO2(g) 1.98 -0.07 -2.06 CO2 Pressure 139.2 atm, phi 0.689 - H2(g) -26.10 -29.26 -3.16 H2 + H2(g) -11.02 -14.18 -3.16 H2 H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.407 - O2(g) -11.46 -14.64 -3.18 O2 + O2(g) -41.63 -44.81 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9034,53 +9130,54 @@ H2O(g) 0.46 2.906e+00 0.368 1.315e-01 1.513e-01 1.977e-02 ----------------------------Description of solution---------------------------- - pH = 3.209 Charge balance - pe = 9.776 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 498 - Density (g/cm³) = 0.97222 + pH = 3.208 Charge balance + pe = 1.940 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 451 + Density (g/cm³) = 0.97222 Volume (L) = 1.07208 + Viscosity (mPa s) = 0.28615 Activity of water = 0.984 - Ionic strength (mol/kgw) = 6.383e-04 + Ionic strength (mol/kgw) = 6.391e-04 Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.026e+00 - Temperature (°C) = 100.00 + Temperature (°C) = 100.00 Pressure (atm) = 156.12 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 24 Total H = 1.107098e+02 - Total O = 5.740106e+01 + Total O = 5.740115e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.383e-04 6.181e-04 -3.195 -3.209 -0.014 0.00 - OH- 1.080e-09 1.045e-09 -8.966 -8.981 -0.015 -6.57 + H+ 6.391e-04 6.190e-04 -3.194 -3.208 -0.014 0.00 + OH- 1.079e-09 1.043e-09 -8.967 -8.982 -0.015 -6.57 H2O 5.551e+01 9.838e-01 1.744 -0.007 0.000 18.66 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -88.507 -88.507 0.000 40.88 +C(-4) 1.514e-26 + CH4 1.514e-26 1.514e-26 -25.820 -25.820 0.000 40.88 C(4) 1.026e+00 - CO2 8.811e-01 8.812e-01 -0.055 -0.055 0.000 38.46 + CO2 8.812e-01 8.812e-01 -0.055 -0.055 0.000 38.46 (CO2)2 7.207e-02 7.208e-02 -1.142 -1.142 0.000 76.91 - HCO3- 6.383e-04 6.176e-04 -3.195 -3.209 -0.014 25.11 - CO3-2 9.617e-11 8.428e-11 -10.017 -10.074 -0.057 -11.87 -H(0) 7.247e-30 - H2 3.624e-30 3.624e-30 -29.441 -29.441 0.000 28.50 -O(0) 1.026e-14 - O2 5.129e-15 5.130e-15 -14.290 -14.290 0.000 33.40 + HCO3- 6.391e-04 6.184e-04 -3.194 -3.209 -0.014 24.58 + CO3-2 9.310e-11 8.159e-11 -10.031 -10.088 -0.057 -5.99 +H(0) 3.404e-14 + H2 1.702e-14 1.702e-14 -13.769 -13.769 0.000 28.50 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -45.634 -45.634 0.000 33.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 156 atm) - CH4(g) -85.41 -88.51 -3.09 CH4 + CH4(g) -22.73 -25.82 -3.09 CH4 CO2(g) 2.01 -0.05 -2.06 CO2 Pressure 153.2 atm, phi 0.666 - H2(g) -26.28 -29.44 -3.16 H2 + H2(g) -10.61 -13.77 -3.16 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.368 - O2(g) -11.10 -14.29 -3.19 O2 + O2(g) -42.45 -45.63 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9129,52 +9226,53 @@ H2O(g) 0.51 3.242e+00 0.332 1.513e-01 1.727e-01 2.137e-02 ----------------------------Description of solution---------------------------- pH = 3.197 Charge balance - pe = 9.830 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 511 - Density (g/cm³) = 0.97320 + pe = 1.967 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 462 + Density (g/cm³) = 0.97320 Volume (L) = 1.07268 + Viscosity (mPa s) = 0.28656 Activity of water = 0.983 - Ionic strength (mol/kgw) = 6.556e-04 + Ionic strength (mol/kgw) = 6.566e-04 Mass of water (kg) = 9.969e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.072e+00 - Temperature (°C) = 100.00 + Temperature (°C) = 100.00 Pressure (atm) = 170.91 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 26 Total H = 1.106671e+02 - Total O = 5.747128e+01 + Total O = 5.747138e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.556e-04 6.347e-04 -3.183 -3.197 -0.014 0.00 - OH- 1.065e-09 1.029e-09 -8.973 -8.987 -0.015 -6.63 + H+ 6.566e-04 6.356e-04 -3.183 -3.197 -0.014 0.00 + OH- 1.063e-09 1.028e-09 -8.973 -8.988 -0.015 -6.63 H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.64 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -88.838 -88.838 0.000 40.86 +C(-4) 1.176e-26 + CH4 1.176e-26 1.176e-26 -25.930 -25.930 0.000 40.86 C(4) 1.072e+00 - CO2 9.158e-01 9.160e-01 -0.038 -0.038 0.000 38.42 + CO2 9.159e-01 9.160e-01 -0.038 -0.038 0.000 38.42 (CO2)2 7.786e-02 7.787e-02 -1.109 -1.109 0.000 76.83 - HCO3- 6.556e-04 6.341e-04 -3.183 -3.198 -0.014 25.15 - CO3-2 9.797e-11 8.572e-11 -10.009 -10.067 -0.058 -11.67 -H(0) 5.877e-30 - H2 2.939e-30 2.939e-30 -29.532 -29.532 0.000 28.49 -O(0) 1.518e-14 - O2 7.591e-15 7.592e-15 -14.120 -14.120 0.000 33.36 + HCO3- 6.566e-04 6.350e-04 -3.183 -3.197 -0.015 24.63 + CO3-2 9.456e-11 8.273e-11 -10.024 -10.082 -0.058 -5.79 +H(0) 3.136e-14 + H2 1.568e-14 1.568e-14 -13.805 -13.805 0.000 28.49 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -45.574 -45.574 0.000 33.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 171 atm) - CH4(g) -85.74 -88.84 -3.10 CH4 + CH4(g) -22.83 -25.93 -3.10 CH4 CO2(g) 2.03 -0.04 -2.07 CO2 Pressure 167.7 atm, phi 0.645 - H2(g) -26.36 -29.53 -3.17 H2 + H2(g) -10.64 -13.80 -3.17 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.332 - O2(g) -10.92 -14.12 -3.20 O2 + O2(g) -42.38 -45.57 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9222,53 +9320,54 @@ H2O(g) 0.56 3.618e+00 0.300 1.727e-01 1.955e-01 2.287e-02 ----------------------------Description of solution---------------------------- - pH = 3.187 Charge balance - pe = 9.809 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 523 - Density (g/cm³) = 0.97420 - Volume (L) = 1.07310 + pH = 3.186 Charge balance + pe = 1.927 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 474 + Density (g/cm³) = 0.97420 + Volume (L) = 1.07311 + Viscosity (mPa s) = 0.28699 Activity of water = 0.982 - Ionic strength (mol/kgw) = 6.725e-04 + Ionic strength (mol/kgw) = 6.735e-04 Mass of water (kg) = 9.965e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.116e+00 - Temperature (°C) = 100.00 + Temperature (°C) = 100.00 Pressure (atm) = 186.59 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.106213e+02 - Total O = 5.753469e+01 + Iterations = 27 + Total H = 1.106214e+02 + Total O = 5.753479e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.725e-04 6.508e-04 -3.172 -3.187 -0.014 0.00 - OH- 1.052e-09 1.017e-09 -8.978 -8.993 -0.015 -6.69 + H+ 6.735e-04 6.518e-04 -3.172 -3.186 -0.014 0.00 + OH- 1.051e-09 1.015e-09 -8.979 -8.993 -0.015 -6.69 H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.63 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -88.580 -88.580 0.000 40.84 +C(-4) 3.048e-26 + CH4 3.048e-26 3.049e-26 -25.516 -25.516 0.000 40.84 C(4) 1.116e+00 - CO2 9.483e-01 9.485e-01 -0.023 -0.023 0.000 38.38 + CO2 9.484e-01 9.485e-01 -0.023 -0.023 0.000 38.38 (CO2)2 8.348e-02 8.349e-02 -1.078 -1.078 0.000 76.75 - HCO3- 6.725e-04 6.501e-04 -3.172 -3.187 -0.015 25.19 - CO3-2 9.987e-11 8.726e-11 -10.001 -10.059 -0.059 -11.46 -H(0) 6.695e-30 - H2 3.347e-30 3.348e-30 -29.475 -29.475 0.000 28.48 -O(0) 1.137e-14 - O2 5.687e-15 5.688e-15 -14.245 -14.245 0.000 33.31 + HCO3- 6.735e-04 6.511e-04 -3.172 -3.186 -0.015 24.69 + CO3-2 9.609e-11 8.395e-11 -10.017 -10.076 -0.059 -5.58 +H(0) 3.906e-14 + H2 1.953e-14 1.953e-14 -13.709 -13.709 0.000 28.48 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -45.777 -45.777 0.000 33.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 187 atm) - CH4(g) -85.47 -88.58 -3.11 CH4 + CH4(g) -22.40 -25.52 -3.11 CH4 CO2(g) 2.06 -0.02 -2.08 CO2 Pressure 183.0 atm, phi 0.624 - H2(g) -26.30 -29.48 -3.18 H2 + H2(g) -10.53 -13.71 -3.18 H2 H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300 - O2(g) -11.04 -14.25 -3.20 O2 + O2(g) -42.57 -45.78 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9316,53 +9415,54 @@ H2O(g) 0.61 4.045e+00 0.271 1.955e-01 2.198e-01 2.424e-02 ----------------------------Description of solution---------------------------- - pH = 3.176 Charge balance - pe = 9.705 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 536 - Density (g/cm³) = 0.97525 + pH = 3.175 Charge balance + pe = 2.045 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 485 + Density (g/cm³) = 0.97525 Volume (L) = 1.07339 + Viscosity (mPa s) = 0.28746 Activity of water = 0.982 - Ionic strength (mol/kgw) = 6.893e-04 + Ionic strength (mol/kgw) = 6.905e-04 Mass of water (kg) = 9.960e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.158e+00 - Temperature (°C) = 100.00 + Temperature (°C) = 100.00 Pressure (atm) = 203.65 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.105729e+02 - Total O = 5.759412e+01 + Total O = 5.759422e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.893e-04 6.669e-04 -3.162 -3.176 -0.014 0.00 - OH- 1.041e-09 1.006e-09 -8.982 -8.997 -0.015 -6.75 + H+ 6.905e-04 6.680e-04 -3.161 -3.175 -0.014 0.00 + OH- 1.040e-09 1.004e-09 -8.983 -8.998 -0.015 -6.75 H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.62 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.659 -87.659 0.000 40.82 +C(-4) 4.229e-27 + CH4 4.229e-27 4.230e-27 -26.374 -26.374 0.000 40.82 C(4) 1.158e+00 - CO2 9.796e-01 9.798e-01 -0.009 -0.009 0.000 38.33 + CO2 9.797e-01 9.798e-01 -0.009 -0.009 0.000 38.33 (CO2)2 8.908e-02 8.909e-02 -1.050 -1.050 0.000 76.66 - HCO3- 6.893e-04 6.662e-04 -3.162 -3.176 -0.015 25.24 - CO3-2 1.020e-10 8.895e-11 -9.992 -10.051 -0.059 -11.24 -H(0) 1.116e-29 - H2 5.582e-30 5.583e-30 -29.253 -29.253 0.000 28.48 -O(0) 3.967e-15 - O2 1.984e-15 1.984e-15 -14.703 -14.702 0.000 33.26 + HCO3- 6.905e-04 6.673e-04 -3.161 -3.176 -0.015 24.74 + CO3-2 9.776e-11 8.528e-11 -10.010 -10.069 -0.059 -5.36 +H(0) 2.340e-14 + H2 1.170e-14 1.170e-14 -13.932 -13.932 0.000 28.48 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -45.345 -45.345 0.000 33.26 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 204 atm) - CH4(g) -84.54 -87.66 -3.12 CH4 + CH4(g) -23.25 -26.37 -3.12 CH4 CO2(g) 2.08 -0.01 -2.09 CO2 Pressure 199.6 atm, phi 0.603 - H2(g) -26.07 -29.25 -3.18 H2 + H2(g) -10.75 -13.93 -3.18 H2 H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.0 atm, phi 0.271 - O2(g) -11.49 -14.70 -3.21 O2 + O2(g) -42.13 -45.35 -3.21 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9411,52 +9511,53 @@ H2O(g) 0.66 4.530e+00 0.245 2.198e-01 2.452e-01 2.545e-02 ----------------------------Description of solution---------------------------- pH = 3.165 Charge balance - pe = 9.737 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 548 - Density (g/cm³) = 0.97639 - Volume (L) = 1.07354 + pe = 9.644 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 496 + Density (g/cm³) = 0.97639 + Volume (L) = 1.07355 + Viscosity (mPa s) = 0.28797 Activity of water = 0.981 - Ionic strength (mol/kgw) = 7.068e-04 + Ionic strength (mol/kgw) = 7.080e-04 Mass of water (kg) = 9.956e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.213e-09 Total CO2 (mol/kg) = 1.201e+00 - Temperature (°C) = 100.00 + Temperature (°C) = 100.00 Pressure (atm) = 222.60 - Electrical balance (eq) = -1.209e-09 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 + Iterations = 35 Total H = 1.105220e+02 - Total O = 5.765186e+01 + Total O = 5.765197e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.068e-04 6.835e-04 -3.151 -3.165 -0.015 0.00 - OH- 1.032e-09 9.968e-10 -8.986 -9.001 -0.015 -6.83 + H+ 7.080e-04 6.847e-04 -3.150 -3.165 -0.015 0.00 + OH- 1.031e-09 9.951e-10 -8.987 -9.002 -0.015 -6.83 H2O 5.551e+01 9.812e-01 1.744 -0.008 0.000 18.60 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.824 -87.824 0.000 40.80 + CH4 0.000e+00 0.000e+00 -87.076 -87.076 0.000 40.80 C(4) 1.201e+00 - CO2 1.010e+00 1.011e+00 0.005 0.005 0.000 38.28 + CO2 1.011e+00 1.011e+00 0.005 0.005 0.000 38.28 (CO2)2 9.478e-02 9.480e-02 -1.023 -1.023 0.000 76.56 - HCO3- 7.068e-04 6.828e-04 -3.151 -3.166 -0.015 25.28 - CO3-2 1.043e-10 9.085e-11 -9.982 -10.042 -0.060 -10.99 -H(0) 9.954e-30 - H2 4.977e-30 4.978e-30 -29.303 -29.303 0.000 28.47 -O(0) 4.824e-15 - O2 2.412e-15 2.413e-15 -14.618 -14.618 0.000 33.21 + HCO3- 7.080e-04 6.840e-04 -3.150 -3.165 -0.015 24.81 + CO3-2 9.961e-11 8.677e-11 -10.002 -10.062 -0.060 -5.12 +H(0) 1.532e-29 + H2 7.659e-30 7.661e-30 -29.116 -29.116 0.000 28.47 +O(0) 2.037e-15 + O2 1.019e-15 1.019e-15 -14.992 -14.992 0.000 33.21 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 223 atm) - CH4(g) -84.69 -87.82 -3.13 CH4 + CH4(g) -83.94 -87.08 -3.13 CH4 CO2(g) 2.10 0.00 -2.10 CO2 Pressure 218.1 atm, phi 0.583 - H2(g) -26.11 -29.30 -3.19 H2 + H2(g) -25.93 -29.12 -3.19 H2 H2O(g) 0.05 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.245 - O2(g) -11.40 -14.62 -3.22 O2 + O2(g) -11.77 -14.99 -3.22 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9484,7 +9585,7 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 244.03 atmospheres (Peng-Robinson calculation) +Total pressure: 244.02 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.67e-02 liters/mole P * Vm / RT: 0.61142 (Compressibility Factor Z) @@ -9504,53 +9605,54 @@ H2O(g) 0.71 5.087e+00 0.221 2.452e-01 2.717e-01 2.646e-02 ----------------------------Description of solution---------------------------- - pH = 3.154 Charge balance - pe = 9.846 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 561 - Density (g/cm³) = 0.97763 + pH = 3.153 Charge balance + pe = 2.372 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 508 + Density (g/cm³) = 0.97763 Volume (L) = 1.07359 + Viscosity (mPa s) = 0.28856 Activity of water = 0.981 - Ionic strength (mol/kgw) = 7.252e-04 + Ionic strength (mol/kgw) = 7.266e-04 Mass of water (kg) = 9.951e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.214e-09 Total CO2 (mol/kg) = 1.244e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 244.03 - Electrical balance (eq) = -1.209e-09 + Temperature (°C) = 100.00 + Pressure (atm) = 244.02 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 39 + Iterations = 38 Total H = 1.104690e+02 - Total O = 5.770981e+01 + Total O = 5.770992e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.252e-04 7.011e-04 -3.140 -3.154 -0.015 0.00 - OH- 1.025e-09 9.891e-10 -8.989 -9.005 -0.015 -6.91 + H+ 7.266e-04 7.024e-04 -3.139 -3.153 -0.015 0.00 + OH- 1.023e-09 9.872e-10 -8.990 -9.006 -0.015 -6.91 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.58 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -88.609 -88.609 0.000 40.78 +C(-4) 1.564e-29 + CH4 1.564e-29 1.564e-29 -28.806 -28.806 0.000 40.78 C(4) 1.244e+00 CO2 1.042e+00 1.042e+00 0.018 0.018 0.000 38.23 (CO2)2 1.007e-01 1.007e-01 -0.997 -0.997 0.000 76.46 - HCO3- 7.252e-04 7.004e-04 -3.140 -3.155 -0.015 25.34 - CO3-2 1.069e-10 9.302e-11 -9.971 -10.031 -0.061 -10.71 -H(0) 6.207e-30 - H2 3.103e-30 3.104e-30 -29.508 -29.508 0.000 28.46 -O(0) 1.195e-14 - O2 5.973e-15 5.974e-15 -14.224 -14.224 0.000 33.15 + HCO3- 7.266e-04 7.016e-04 -3.139 -3.154 -0.015 24.88 + CO3-2 1.017e-10 8.846e-11 -9.993 -10.053 -0.061 -4.84 +H(0) 5.542e-15 + H2 2.771e-15 2.771e-15 -14.557 -14.557 0.000 28.46 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -44.125 -44.125 0.000 33.15 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 244 atm) - CH4(g) -85.46 -88.61 -3.14 CH4 + CH4(g) -25.66 -28.81 -3.14 CH4 CO2(g) 2.13 0.02 -2.11 CO2 Pressure 238.9 atm, phi 0.563 - H2(g) -26.31 -29.51 -3.20 H2 + H2(g) -11.36 -14.56 -3.20 H2 H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.221 - O2(g) -10.99 -14.22 -3.23 O2 + O2(g) -40.90 -44.13 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9598,53 +9700,54 @@ H2O(g) 0.76 5.727e+00 0.199 2.717e-01 2.989e-01 2.722e-02 ----------------------------Description of solution---------------------------- - pH = 3.143 Charge balance - pe = 9.726 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 575 - Density (g/cm³) = 0.97902 + pH = 3.142 Charge balance + pe = 10.120 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 521 + Density (g/cm³) = 0.97903 Volume (L) = 1.07352 + Viscosity (mPa s) = 0.28922 Activity of water = 0.980 - Ionic strength (mol/kgw) = 7.451e-04 + Ionic strength (mol/kgw) = 7.466e-04 Mass of water (kg) = 9.946e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.214e-09 Total CO2 (mol/kg) = 1.288e+00 - Temperature (°C) = 100.00 + Temperature (°C) = 100.00 Pressure (atm) = 268.56 - Electrical balance (eq) = -1.209e-09 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 45 + Iterations = 46 Total H = 1.104146e+02 - Total O = 5.776956e+01 + Total O = 5.776968e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.451e-04 7.201e-04 -3.128 -3.143 -0.015 0.00 - OH- 1.019e-09 9.828e-10 -8.992 -9.008 -0.016 -7.00 + H+ 7.466e-04 7.215e-04 -3.127 -3.142 -0.015 0.00 + OH- 1.017e-09 9.809e-10 -8.993 -9.008 -0.016 -7.00 H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.56 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.553 -87.553 0.000 40.75 + CH4 0.000e+00 0.000e+00 -90.702 -90.702 0.000 40.75 C(4) 1.288e+00 CO2 1.073e+00 1.074e+00 0.031 0.031 0.000 38.17 (CO2)2 1.070e-01 1.070e-01 -0.971 -0.971 0.000 76.33 - HCO3- 7.451e-04 7.193e-04 -3.128 -3.143 -0.015 25.40 - CO3-2 1.100e-10 9.553e-11 -9.959 -10.020 -0.061 -10.40 -H(0) 1.114e-29 - H2 5.571e-30 5.572e-30 -29.254 -29.254 0.000 28.45 -O(0) 3.550e-15 - O2 1.775e-15 1.775e-15 -14.751 -14.751 0.000 33.08 + HCO3- 7.466e-04 7.207e-04 -3.127 -3.142 -0.015 24.95 + CO3-2 1.041e-10 9.041e-11 -9.983 -10.044 -0.061 -4.53 +H(0) 1.819e-30 + H2 9.095e-31 9.097e-31 -30.041 -30.041 0.000 28.45 +O(0) 1.332e-13 + O2 6.659e-14 6.660e-14 -13.177 -13.177 0.000 33.08 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 269 atm) - CH4(g) -84.39 -87.55 -3.16 CH4 + CH4(g) -87.54 -90.70 -3.16 CH4 CO2(g) 2.15 0.03 -2.12 CO2 Pressure 262.8 atm, phi 0.544 - H2(g) -26.05 -29.25 -3.21 H2 + H2(g) -26.83 -30.04 -3.21 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.199 - O2(g) -11.51 -14.75 -3.24 O2 + O2(g) -9.94 -13.18 -3.24 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9688,57 +9791,58 @@ H2O(g) 0.81 6.466e+00 0.179 2.989e-01 3.266e-01 2.770e-02 Elements Molality Moles - C 1.334e+00 1.326e+00 + C 1.334e+00 1.327e+00 ----------------------------Description of solution---------------------------- - pH = 3.130 Charge balance - pe = 9.731 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 591 - Density (g/cm³) = 0.98059 - Volume (L) = 1.07332 + pH = 3.129 Charge balance + pe = 10.141 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 535 + Density (g/cm³) = 0.98059 + Volume (L) = 1.07333 + Viscosity (mPa s) = 0.28999 Activity of water = 0.979 - Ionic strength (mol/kgw) = 7.670e-04 + Ionic strength (mol/kgw) = 7.685e-04 Mass of water (kg) = 9.941e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.334e+00 - Temperature (°C) = 100.00 + Temperature (°C) = 100.00 Pressure (atm) = 296.94 - Electrical balance (eq) = -1.209e-09 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 67 + Iterations = 63 Total H = 1.103592e+02 - Total O = 5.783251e+01 + Total O = 5.783264e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.670e-04 7.409e-04 -3.115 -3.130 -0.015 0.00 - OH- 1.014e-09 9.781e-10 -8.994 -9.010 -0.016 -7.10 + H+ 7.685e-04 7.424e-04 -3.114 -3.129 -0.015 0.00 + OH- 1.012e-09 9.761e-10 -8.995 -9.010 -0.016 -7.10 H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.54 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.497 -87.497 0.000 40.72 + CH4 0.000e+00 0.000e+00 -90.769 -90.769 0.000 40.72 C(4) 1.334e+00 CO2 1.106e+00 1.107e+00 0.044 0.044 0.000 38.10 (CO2)2 1.136e-01 1.136e-01 -0.945 -0.944 0.000 76.19 - HCO3- 7.670e-04 7.401e-04 -3.115 -3.131 -0.015 25.46 - CO3-2 1.136e-10 9.848e-11 -9.945 -10.007 -0.062 -10.05 -H(0) 1.123e-29 - H2 5.613e-30 5.614e-30 -29.251 -29.251 0.000 28.44 -O(0) 3.327e-15 - O2 1.663e-15 1.664e-15 -14.779 -14.779 0.000 33.00 + HCO3- 7.685e-04 7.416e-04 -3.114 -3.130 -0.016 25.04 + CO3-2 1.069e-10 9.267e-11 -9.971 -10.033 -0.062 -4.18 +H(0) 1.707e-30 + H2 8.536e-31 8.537e-31 -30.069 -30.069 0.000 28.44 +O(0) 1.439e-13 + O2 7.193e-14 7.194e-14 -13.143 -13.143 0.000 33.00 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 297 atm) - CH4(g) -84.32 -87.50 -3.18 CH4 + CH4(g) -87.59 -90.77 -3.18 CH4 CO2(g) 2.18 0.04 -2.14 CO2 Pressure 290.5 atm, phi 0.525 - H2(g) -26.03 -29.25 -3.22 H2 + H2(g) -26.85 -30.07 -3.22 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179 - O2(g) -11.53 -14.78 -3.25 O2 + O2(g) -9.89 -13.14 -3.25 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9766,17 +9870,17 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 329.98 atmospheres (Peng-Robinson calculation) +Total pressure: 329.97 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.26e-02 liters/mole - P * Vm / RT: 0.67435 (Compressibility Factor Z) + P * Vm / RT: 0.67434 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 2.51 3.227e+02 0.507 1.467e+01 1.563e+01 9.524e-01 -H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.545e-01 2.783e-02 +H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.544e-01 2.783e-02 -----------------------------Solution composition------------------------------ @@ -9786,53 +9890,54 @@ H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.545e-01 2.783e-02 ----------------------------Description of solution---------------------------- - pH = 3.117 Charge balance - pe = 1.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 607 - Density (g/cm³) = 0.98238 + pH = 3.116 Charge balance + pe = 10.147 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 550 + Density (g/cm³) = 0.98238 Volume (L) = 1.07300 + Viscosity (mPa s) = 0.29088 Activity of water = 0.979 - Ionic strength (mol/kgw) = 7.912e-04 + Ionic strength (mol/kgw) = 7.929e-04 Mass of water (kg) = 9.936e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.383e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 329.98 - Electrical balance (eq) = -1.209e-09 + Temperature (°C) = 100.00 + Pressure (atm) = 329.97 + Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 80 + Iterations = 69 Total H = 1.103035e+02 - Total O = 5.789991e+01 + Total O = 5.790005e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.912e-04 7.640e-04 -3.102 -3.117 -0.015 0.00 - OH- 1.012e-09 9.753e-10 -8.995 -9.011 -0.016 -7.21 + H+ 7.929e-04 7.657e-04 -3.101 -3.116 -0.015 0.00 + OH- 1.010e-09 9.733e-10 -8.996 -9.012 -0.016 -7.21 H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.51 -C(-4) 6.267e-26 - CH4 6.267e-26 6.268e-26 -25.203 -25.203 0.000 40.69 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -90.720 -90.720 0.000 40.69 C(4) 1.383e+00 CO2 1.141e+00 1.141e+00 0.057 0.057 0.000 38.02 (CO2)2 1.208e-01 1.208e-01 -0.918 -0.918 0.000 76.03 - HCO3- 7.912e-04 7.632e-04 -3.102 -3.117 -0.016 25.54 - CO3-2 1.178e-10 1.020e-10 -9.929 -9.992 -0.063 -9.65 -H(0) 4.089e-14 - H2 2.044e-14 2.045e-14 -13.689 -13.689 0.000 28.43 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.927 -45.927 0.000 32.91 + HCO3- 7.929e-04 7.648e-04 -3.101 -3.116 -0.016 25.15 + CO3-2 1.102e-10 9.534e-11 -9.958 -10.021 -0.063 -3.79 +H(0) 1.708e-30 + H2 8.538e-31 8.540e-31 -30.069 -30.069 0.000 28.43 +O(0) 1.357e-13 + O2 6.785e-14 6.786e-14 -13.168 -13.168 0.000 32.91 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 330 atm) - CH4(g) -22.01 -25.20 -3.19 CH4 + CH4(g) -87.53 -90.72 -3.19 CH4 CO2(g) 2.21 0.06 -2.16 CO2 Pressure 322.7 atm, phi 0.507 - H2(g) -10.46 -13.69 -3.23 H2 + H2(g) -26.84 -30.07 -3.23 H2 H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161 - O2(g) -42.66 -45.93 -3.27 O2 + O2(g) -9.90 -13.17 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9870,7 +9975,7 @@ Total pressure: 368.63 atmospheres (Peng-Robinson calculation) Component log P P phi Initial Final Delta CO2(g) 2.56 3.603e+02 0.491 1.563e+01 1.658e+01 9.497e-01 -H2O(g) 0.92 8.305e+00 0.145 3.545e-01 3.820e-01 2.758e-02 +H2O(g) 0.92 8.305e+00 0.145 3.544e-01 3.820e-01 2.758e-02 -----------------------------Solution composition------------------------------ @@ -9880,53 +9985,54 @@ H2O(g) 0.92 8.305e+00 0.145 3.545e-01 3.820e-01 2.758e-02 ----------------------------Description of solution---------------------------- - pH = 3.102 Charge balance - pe = 2.686 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 626 - Density (g/cm³) = 0.98441 - Volume (L) = 1.07252 + pH = 3.101 Charge balance + pe = 10.166 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 567 + Density (g/cm³) = 0.98441 + Volume (L) = 1.07253 + Viscosity (mPa s) = 0.29192 Activity of water = 0.978 - Ionic strength (mol/kgw) = 8.185e-04 + Ionic strength (mol/kgw) = 8.203e-04 Mass of water (kg) = 9.931e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.434e+00 - Temperature (°C) = 100.00 + Temperature (°C) = 100.00 Pressure (atm) = 368.63 - Electrical balance (eq) = -1.208e-09 + Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 80 + Iterations = 76 Total H = 1.102484e+02 - Total O = 5.797289e+01 + Total O = 5.797304e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.185e-04 7.900e-04 -3.087 -3.102 -0.015 0.00 - OH- 1.012e-09 9.749e-10 -8.995 -9.011 -0.016 -7.35 + H+ 8.203e-04 7.917e-04 -3.086 -3.101 -0.015 0.00 + OH- 1.010e-09 9.727e-10 -8.996 -9.012 -0.016 -7.34 H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.48 -C(-4) 1.180e-31 - CH4 1.180e-31 1.180e-31 -30.928 -30.928 0.000 40.65 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -90.756 -90.756 0.000 40.65 C(4) 1.434e+00 - CO2 1.176e+00 1.177e+00 0.071 0.071 0.000 37.92 + CO2 1.177e+00 1.177e+00 0.071 0.071 0.000 37.92 (CO2)2 1.285e-01 1.285e-01 -0.891 -0.891 0.000 75.85 - HCO3- 8.185e-04 7.891e-04 -3.087 -3.103 -0.016 25.63 - CO3-2 1.229e-10 1.061e-10 -9.911 -9.974 -0.064 -9.19 -H(0) 1.468e-15 - H2 7.339e-16 7.340e-16 -15.134 -15.134 0.000 28.41 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.066 -43.066 0.000 32.81 + HCO3- 8.203e-04 7.908e-04 -3.086 -3.102 -0.016 25.26 + CO3-2 1.140e-10 9.848e-11 -9.943 -10.007 -0.064 -3.33 +H(0) 1.620e-30 + H2 8.102e-31 8.104e-31 -30.091 -30.091 0.000 28.41 +O(0) 1.409e-13 + O2 7.044e-14 7.045e-14 -13.152 -13.152 0.000 32.81 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 369 atm) - CH4(g) -27.71 -30.93 -3.22 CH4 + CH4(g) -87.54 -90.76 -3.22 CH4 CO2(g) 2.25 0.07 -2.18 CO2 Pressure 360.3 atm, phi 0.491 - H2(g) -11.89 -15.13 -3.25 H2 + H2(g) -26.84 -30.09 -3.25 H2 H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145 - O2(g) -39.78 -43.07 -3.29 O2 + O2(g) -9.87 -13.15 -3.29 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9954,10 +10060,10 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 414.01 atmospheres (Peng-Robinson calculation) +Total pressure: 414.00 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.58e-02 liters/mole - P * Vm / RT: 0.75402 (Compressibility Factor Z) + P * Vm / RT: 0.75401 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -9974,53 +10080,54 @@ H2O(g) 0.98 9.442e+00 0.131 3.820e-01 4.089e-01 2.690e-02 ----------------------------Description of solution---------------------------- - pH = 3.087 Charge balance - pe = 2.182 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 647 - Density (g/cm³) = 0.98675 + pH = 3.086 Charge balance + pe = 10.175 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 586 + Density (g/cm³) = 0.98675 Volume (L) = 1.07187 + Viscosity (mPa s) = 0.29313 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.494e-04 + Ionic strength (mol/kgw) = 8.513e-04 Mass of water (kg) = 9.926e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.489e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 414.01 - Electrical balance (eq) = -1.208e-09 + Temperature (°C) = 100.00 + Pressure (atm) = 414.00 + Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 89 + Iterations = 84 Total H = 1.101946e+02 - Total O = 5.805251e+01 + Total O = 5.805267e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.494e-04 8.194e-04 -3.071 -3.087 -0.016 0.00 - OH- 1.015e-09 9.773e-10 -8.994 -9.010 -0.016 -7.50 + H+ 8.513e-04 8.212e-04 -3.070 -3.086 -0.016 0.00 + OH- 1.013e-09 9.751e-10 -8.994 -9.011 -0.016 -7.50 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.44 -C(-4) 1.663e-27 - CH4 1.663e-27 1.663e-27 -26.779 -26.779 0.000 40.60 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -90.714 -90.714 0.000 40.60 C(4) 1.489e+00 CO2 1.214e+00 1.214e+00 0.084 0.084 0.000 37.82 (CO2)2 1.368e-01 1.369e-01 -0.864 -0.864 0.000 75.64 - HCO3- 8.494e-04 8.184e-04 -3.071 -3.087 -0.016 25.73 - CO3-2 1.289e-10 1.111e-10 -9.890 -9.954 -0.065 -8.66 -H(0) 1.544e-14 - H2 7.718e-15 7.719e-15 -14.113 -14.112 0.000 28.40 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.144 -45.144 0.000 32.69 + HCO3- 8.513e-04 8.202e-04 -3.070 -3.086 -0.016 25.40 + CO3-2 1.186e-10 1.022e-10 -9.926 -9.991 -0.065 -2.81 +H(0) 1.603e-30 + H2 8.014e-31 8.015e-31 -30.096 -30.096 0.000 28.40 +O(0) 1.331e-13 + O2 6.656e-14 6.658e-14 -13.177 -13.177 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 414 atm) - CH4(g) -23.54 -26.78 -3.24 CH4 + CH4(g) -87.47 -90.71 -3.24 CH4 CO2(g) 2.29 0.08 -2.20 CO2 Pressure 404.6 atm, phi 0.477 - H2(g) -10.85 -14.11 -3.27 H2 + H2(g) -26.83 -30.10 -3.27 H2 H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131 - O2(g) -41.84 -45.14 -3.31 O2 + O2(g) -9.87 -13.18 -3.31 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10051,13 +10158,13 @@ Reaction 1. Total pressure: 467.40 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.29e-02 liters/mole - P * Vm / RT: 0.80761 (Compressibility Factor Z) + P * Vm / RT: 0.80760 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.66 4.567e+02 0.465 1.752e+01 1.847e+01 9.435e-01 +CO2(g) 2.66 4.566e+02 0.465 1.752e+01 1.847e+01 9.435e-01 H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02 -----------------------------Solution composition------------------------------ @@ -10068,53 +10175,54 @@ H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02 ----------------------------Description of solution---------------------------- - pH = 3.069 Charge balance - pe = 1.967 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 670 - Density (g/cm³) = 0.98942 - Volume (L) = 1.07101 + pH = 3.068 Charge balance + pe = 10.188 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 607 + Density (g/cm³) = 0.98943 + Volume (L) = 1.07102 + Viscosity (mPa s) = 0.29456 Activity of water = 0.976 - Ionic strength (mol/kgw) = 8.846e-04 + Ionic strength (mol/kgw) = 8.866e-04 Mass of water (kg) = 9.922e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.546e+00 - Temperature (°C) = 100.00 + Temperature (°C) = 100.00 Pressure (atm) = 467.40 - Electrical balance (eq) = -1.208e-09 + Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 98 + Iterations = 93 Total H = 1.101431e+02 - Total O = 5.813977e+01 + Total O = 5.813993e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.846e-04 8.529e-04 -3.053 -3.069 -0.016 0.00 - OH- 1.022e-09 9.834e-10 -8.991 -9.007 -0.017 -7.67 + H+ 8.866e-04 8.548e-04 -3.052 -3.068 -0.016 0.00 + OH- 1.020e-09 9.812e-10 -8.992 -9.008 -0.017 -7.67 H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 18.40 -C(-4) 1.161e-25 - CH4 1.161e-25 1.162e-25 -24.935 -24.935 0.000 40.55 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -90.699 -90.699 0.000 40.55 C(4) 1.546e+00 CO2 1.254e+00 1.254e+00 0.098 0.098 0.000 37.70 (CO2)2 1.459e-01 1.459e-01 -0.836 -0.836 0.000 75.40 - HCO3- 8.846e-04 8.518e-04 -3.053 -3.070 -0.016 25.85 - CO3-2 1.362e-10 1.171e-10 -9.866 -9.932 -0.066 -8.06 -H(0) 4.285e-14 - H2 2.143e-14 2.143e-14 -13.669 -13.669 0.000 28.38 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.071 -46.071 0.000 32.56 + HCO3- 8.866e-04 8.537e-04 -3.052 -3.069 -0.016 25.55 + CO3-2 1.240e-10 1.066e-10 -9.906 -9.972 -0.066 -2.21 +H(0) 1.552e-30 + H2 7.762e-31 7.763e-31 -30.110 -30.110 0.000 28.38 +O(0) 1.294e-13 + O2 6.471e-14 6.472e-14 -13.189 -13.189 0.000 32.56 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 467 atm) - CH4(g) -21.66 -24.93 -3.27 CH4 - CO2(g) 2.33 0.10 -2.23 CO2 Pressure 456.7 atm, phi 0.465 - H2(g) -10.38 -13.67 -3.29 H2 + CH4(g) -87.43 -90.70 -3.27 CH4 + CO2(g) 2.33 0.10 -2.23 CO2 Pressure 456.6 atm, phi 0.465 + H2(g) -26.82 -30.11 -3.29 H2 H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119 - O2(g) -42.74 -46.07 -3.33 O2 + O2(g) -9.86 -13.19 -3.33 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10149,10 +10257,10 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 530.36 atmospheres (Peng-Robinson calculation) +Total pressure: 530.35 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.03e-02 liters/mole - P * Vm / RT: 0.87192 (Compressibility Factor Z) + P * Vm / RT: 0.87191 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -10169,53 +10277,54 @@ H2O(g) 1.09 1.225e+01 0.108 4.347e-01 4.587e-01 2.401e-02 ----------------------------Description of solution---------------------------- - pH = 3.050 Charge balance - pe = 2.038 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 697 - Density (g/cm³) = 0.99250 + pH = 3.049 Charge balance + pe = 11.402 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 631 + Density (g/cm³) = 0.99251 Volume (L) = 1.06991 + Viscosity (mPa s) = 0.29623 Activity of water = 0.975 - Ionic strength (mol/kgw) = 9.252e-04 + Ionic strength (mol/kgw) = 9.272e-04 Mass of water (kg) = 9.917e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.607e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 530.36 - Electrical balance (eq) = -1.208e-09 + Temperature (°C) = 100.00 + Pressure (atm) = 530.35 + Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 49 + Iterations = 41 (142 overall) Total H = 1.100951e+02 - Total O = 5.823559e+01 + Total O = 5.823577e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.252e-04 8.915e-04 -3.034 -3.050 -0.016 0.00 - OH- 1.034e-09 9.942e-10 -8.986 -9.003 -0.017 -7.86 + H+ 9.272e-04 8.934e-04 -3.033 -3.049 -0.016 0.00 + OH- 1.032e-09 9.921e-10 -8.986 -9.003 -0.017 -7.86 H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 18.35 -C(-4) 4.237e-26 - CH4 4.237e-26 4.238e-26 -25.373 -25.373 0.000 40.49 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -100.276 -100.276 0.000 40.49 C(4) 1.607e+00 CO2 1.295e+00 1.295e+00 0.112 0.112 0.000 37.56 (CO2)2 1.557e-01 1.557e-01 -0.808 -0.808 0.000 75.12 - HCO3- 9.252e-04 8.903e-04 -3.034 -3.050 -0.017 25.98 - CO3-2 1.450e-10 1.243e-10 -9.839 -9.905 -0.067 -7.37 -H(0) 3.180e-14 - H2 1.590e-14 1.590e-14 -13.799 -13.799 0.000 28.35 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.859 -45.859 0.000 32.41 + HCO3- 9.272e-04 8.922e-04 -3.033 -3.050 -0.017 25.73 + CO3-2 1.305e-10 1.119e-10 -9.884 -9.951 -0.067 -1.54 +H(0) 5.978e-33 + H2 2.989e-33 2.990e-33 -32.524 -32.524 0.000 28.35 +O(0) 7.833e-09 + O2 3.916e-09 3.917e-09 -8.407 -8.407 0.000 32.41 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 530 atm) - CH4(g) -22.06 -25.37 -3.31 CH4 + CH4(g) -96.97 -100.28 -3.31 CH4 CO2(g) 2.37 0.11 -2.26 CO2 Pressure 518.1 atm, phi 0.456 - H2(g) -10.48 -13.80 -3.31 H2 + H2(g) -29.21 -32.52 -3.31 H2 H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108 - O2(g) -42.50 -45.86 -3.36 O2 + O2(g) -5.05 -8.41 -3.36 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10250,10 +10359,10 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 604.72 atmospheres (Peng-Robinson calculation) +Total pressure: 604.71 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.80e-02 liters/mole - P * Vm / RT: 0.94842 (Compressibility Factor Z) + P * Vm / RT: 0.94841 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -10270,53 +10379,54 @@ H2O(g) 1.14 1.395e+01 0.099 4.587e-01 4.804e-01 2.170e-02 ----------------------------Description of solution---------------------------- - pH = 3.029 Charge balance - pe = 1.947 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 728 - Density (g/cm³) = 0.99605 + pH = 3.028 Charge balance + pe = 11.422 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 659 + Density (g/cm³) = 0.99605 Volume (L) = 1.06852 + Viscosity (mPa s) = 0.29820 Activity of water = 0.974 - Ionic strength (mol/kgw) = 9.721e-04 + Ionic strength (mol/kgw) = 9.741e-04 Mass of water (kg) = 9.913e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.672e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 604.72 + Temperature (°C) = 100.00 + Pressure (atm) = 604.71 Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 35 (136 overall) Total H = 1.100517e+02 - Total O = 5.834087e+01 + Total O = 5.834106e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.721e-04 9.361e-04 -3.012 -3.029 -0.016 0.00 - OH- 1.052e-09 1.011e-09 -8.978 -8.995 -0.017 -8.07 + H+ 9.741e-04 9.379e-04 -3.011 -3.028 -0.016 0.00 + OH- 1.050e-09 1.009e-09 -8.979 -8.996 -0.017 -8.07 H2O 5.551e+01 9.744e-01 1.744 -0.011 0.000 18.29 -C(-4) 3.145e-25 - CH4 3.145e-25 3.146e-25 -24.502 -24.502 0.000 40.42 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -100.295 -100.295 0.000 40.42 C(4) 1.672e+00 - CO2 1.338e+00 1.339e+00 0.127 0.127 0.000 37.41 + CO2 1.339e+00 1.339e+00 0.127 0.127 0.000 37.41 (CO2)2 1.663e-01 1.663e-01 -0.779 -0.779 0.000 74.81 - HCO3- 9.721e-04 9.348e-04 -3.012 -3.029 -0.017 26.13 - CO3-2 1.557e-10 1.331e-10 -9.808 -9.876 -0.068 -6.59 -H(0) 4.977e-14 - H2 2.488e-14 2.489e-14 -13.604 -13.604 0.000 28.33 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.303 -46.303 0.000 32.23 + HCO3- 9.741e-04 9.366e-04 -3.011 -3.028 -0.017 25.93 + CO3-2 1.383e-10 1.182e-10 -9.859 -9.927 -0.068 -0.77 +H(0) 5.609e-33 + H2 2.804e-33 2.805e-33 -32.552 -32.552 0.000 28.33 +O(0) 7.836e-09 + O2 3.918e-09 3.919e-09 -8.407 -8.407 0.000 32.23 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 605 atm) - CH4(g) -21.15 -24.50 -3.35 CH4 + CH4(g) -96.94 -100.29 -3.35 CH4 CO2(g) 2.43 0.13 -2.30 CO2 Pressure 590.8 atm, phi 0.452 - H2(g) -10.26 -13.60 -3.34 H2 + H2(g) -29.21 -32.55 -3.34 H2 H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099 - O2(g) -42.91 -46.30 -3.39 O2 + O2(g) -5.02 -8.41 -3.39 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10351,16 +10461,16 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 692.71 atmospheres (Peng-Robinson calculation) +Total pressure: 692.70 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.59e-02 liters/mole - P * Vm / RT: 1.03895 (Compressibility Factor Z) + P * Vm / RT: 1.03894 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.83 6.768e+02 0.452 2.034e+01 2.128e+01 9.329e-01 +CO2(g) 2.83 6.768e+02 0.452 2.034e+01 2.128e+01 9.328e-01 H2O(g) 1.20 1.588e+01 0.091 4.804e-01 4.991e-01 1.875e-02 -----------------------------Solution composition------------------------------ @@ -10372,52 +10482,53 @@ H2O(g) 1.20 1.588e+01 0.091 4.804e-01 4.991e-01 1.875e-02 ----------------------------Description of solution---------------------------- pH = 3.005 Charge balance - pe = 1.883 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 762 - Density (g/cm³) = 1.00012 - Volume (L) = 1.06678 + pe = 11.444 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 690 + Density (g/cm³) = 1.00012 + Volume (L) = 1.06679 + Viscosity (mPa s) = 0.30053 Activity of water = 0.973 - Ionic strength (mol/kgw) = 1.027e-03 + Ionic strength (mol/kgw) = 1.029e-03 Mass of water (kg) = 9.910e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.740e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 692.71 - Electrical balance (eq) = -1.207e-09 + Temperature (°C) = 100.00 + Pressure (atm) = 692.70 + Electrical balance (eq) = -1.206e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 + Iterations = 36 (137 overall) Total H = 1.100142e+02 - Total O = 5.845641e+01 + Total O = 5.845662e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.027e-03 9.881e-04 -2.988 -3.005 -0.017 0.00 - OH- 1.080e-09 1.037e-09 -8.967 -8.984 -0.018 -8.32 + H+ 1.029e-03 9.897e-04 -2.988 -3.005 -0.017 0.00 + OH- 1.078e-09 1.035e-09 -8.967 -8.985 -0.018 -8.32 H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 18.23 -C(-4) 1.478e-24 - CH4 1.478e-24 1.478e-24 -23.830 -23.830 0.000 40.34 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -100.318 -100.318 0.000 40.34 C(4) 1.740e+00 CO2 1.384e+00 1.384e+00 0.141 0.141 0.000 37.23 (CO2)2 1.778e-01 1.778e-01 -0.750 -0.750 0.000 74.46 - HCO3- 1.027e-03 9.866e-04 -2.988 -3.006 -0.017 26.30 - CO3-2 1.689e-10 1.439e-10 -9.772 -9.842 -0.069 -5.71 -H(0) 6.891e-14 - H2 3.445e-14 3.446e-14 -13.463 -13.463 0.000 28.30 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.651 -46.651 0.000 32.04 + HCO3- 1.029e-03 9.883e-04 -2.988 -3.005 -0.017 26.15 + CO3-2 1.477e-10 1.258e-10 -9.831 -9.900 -0.069 0.10 +H(0) 5.203e-33 + H2 2.602e-33 2.602e-33 -32.585 -32.585 0.000 28.30 +O(0) 7.839e-09 + O2 3.919e-09 3.920e-09 -8.407 -8.407 0.000 32.04 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 693 atm) - CH4(g) -20.43 -23.83 -3.40 CH4 + CH4(g) -96.92 -100.32 -3.40 CH4 CO2(g) 2.49 0.14 -2.34 CO2 Pressure 676.8 atm, phi 0.452 - H2(g) -10.08 -13.46 -3.38 H2 + H2(g) -29.21 -32.58 -3.38 H2 H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091 - O2(g) -43.22 -46.65 -3.43 O2 + O2(g) -4.98 -8.41 -3.43 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10452,10 +10563,10 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 797.07 atmospheres (Peng-Robinson calculation) +Total pressure: 797.06 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.40e-02 liters/mole - P * Vm / RT: 1.14578 (Compressibility Factor Z) + P * Vm / RT: 1.14576 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -10468,57 +10579,58 @@ H2O(g) 1.26 1.804e+01 0.085 4.991e-01 5.142e-01 1.511e-02 Elements Molality Moles - C 1.812e+00 1.795e+00 + C 1.812e+00 1.796e+00 ----------------------------Description of solution---------------------------- pH = 2.979 Charge balance - pe = 1.818 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 803 - Density (g/cm³) = 1.00480 + pe = 11.469 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 727 + Density (g/cm³) = 1.00480 Volume (L) = 1.06465 + Viscosity (mPa s) = 0.30328 Activity of water = 0.972 - Ionic strength (mol/kgw) = 1.091e-03 + Ionic strength (mol/kgw) = 1.092e-03 Mass of water (kg) = 9.907e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.812e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 797.07 - Electrical balance (eq) = -1.207e-09 + Temperature (°C) = 100.00 + Pressure (atm) = 797.06 + Electrical balance (eq) = -1.206e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 33 (134 overall) Total H = 1.099840e+02 - Total O = 5.858298e+01 + Total O = 5.858320e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.091e-03 1.049e-03 -2.962 -2.979 -0.017 0.00 - OH- 1.119e-09 1.073e-09 -8.951 -8.969 -0.018 -8.59 + H+ 1.092e-03 1.050e-03 -2.962 -2.979 -0.017 0.00 + OH- 1.118e-09 1.072e-09 -8.952 -8.970 -0.018 -8.59 H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 18.15 -C(-4) 7.099e-24 - CH4 7.099e-24 7.101e-24 -23.149 -23.149 0.000 40.25 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -100.349 -100.348 0.000 40.25 C(4) 1.812e+00 CO2 1.431e+00 1.431e+00 0.156 0.156 0.000 37.03 (CO2)2 1.901e-01 1.902e-01 -0.721 -0.721 0.000 74.06 - HCO3- 1.091e-03 1.048e-03 -2.962 -2.980 -0.018 26.49 - CO3-2 1.852e-10 1.572e-10 -9.732 -9.803 -0.071 -4.72 -H(0) 9.501e-14 - H2 4.751e-14 4.752e-14 -13.323 -13.323 0.000 28.27 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -47.007 -47.006 0.000 31.83 + HCO3- 1.092e-03 1.049e-03 -2.962 -2.979 -0.018 26.40 + CO3-2 1.589e-10 1.350e-10 -9.799 -9.870 -0.071 1.07 +H(0) 4.763e-33 + H2 2.381e-33 2.382e-33 -32.623 -32.623 0.000 28.27 +O(0) 7.841e-09 + O2 3.920e-09 3.921e-09 -8.407 -8.407 0.000 31.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 797 atm) - CH4(g) -19.69 -23.15 -3.46 CH4 + CH4(g) -96.89 -100.35 -3.46 CH4 CO2(g) 2.55 0.16 -2.40 CO2 Pressure 779.0 atm, phi 0.459 - H2(g) -9.90 -13.32 -3.42 H2 + H2(g) -29.20 -32.62 -3.42 H2 H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.0 atm, phi 0.085 - O2(g) -43.53 -47.01 -3.47 O2 + O2(g) -4.93 -8.41 -3.47 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10553,10 +10665,10 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 921.17 atmospheres (Peng-Robinson calculation) +Total pressure: 921.15 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.23e-02 liters/mole - P * Vm / RT: 1.27175 (Compressibility Factor Z) + P * Vm / RT: 1.27174 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -10574,52 +10686,53 @@ H2O(g) 1.31 2.044e+01 0.081 5.142e-01 5.250e-01 1.075e-02 ----------------------------Description of solution---------------------------- pH = 2.950 Charge balance - pe = 1.804 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 850 - Density (g/cm³) = 1.01017 - Volume (L) = 1.06204 + pe = 11.495 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 768 + Density (g/cm³) = 1.01017 + Volume (L) = 1.06205 + Viscosity (mPa s) = 0.30654 Activity of water = 0.971 Ionic strength (mol/kgw) = 1.168e-03 Mass of water (kg) = 9.905e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.888e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 921.17 + Temperature (°C) = 100.00 + Pressure (atm) = 921.15 Electrical balance (eq) = -1.206e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 + Iterations = 35 (136 overall) Total H = 1.099625e+02 - Total O = 5.872118e+01 + Total O = 5.872143e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.168e-03 1.121e-03 -2.933 -2.950 -0.018 0.00 - OH- 1.174e-09 1.125e-09 -8.930 -8.949 -0.019 -8.89 + H+ 1.168e-03 1.122e-03 -2.933 -2.950 -0.018 0.00 + OH- 1.174e-09 1.124e-09 -8.930 -8.949 -0.019 -8.89 H2O 5.551e+01 9.713e-01 1.744 -0.013 0.000 18.07 -C(-4) 1.390e-23 - CH4 1.390e-23 1.391e-23 -22.857 -22.857 0.000 40.15 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -100.386 -100.386 0.000 40.15 C(4) 1.888e+00 CO2 1.480e+00 1.480e+00 0.170 0.170 0.000 36.81 (CO2)2 2.033e-01 2.034e-01 -0.692 -0.692 0.000 73.62 - HCO3- 1.168e-03 1.120e-03 -2.933 -2.951 -0.018 26.70 - CO3-2 2.054e-10 1.737e-10 -9.687 -9.760 -0.073 -3.62 -H(0) 1.035e-13 - H2 5.173e-14 5.174e-14 -13.286 -13.286 0.000 28.24 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -47.171 -47.171 0.000 31.59 + HCO3- 1.168e-03 1.120e-03 -2.933 -2.951 -0.018 26.69 + CO3-2 1.726e-10 1.460e-10 -9.763 -9.836 -0.073 2.15 +H(0) 4.289e-33 + H2 2.145e-33 2.145e-33 -32.669 -32.669 0.000 28.24 +O(0) 7.842e-09 + O2 3.921e-09 3.922e-09 -8.407 -8.406 0.000 31.59 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 921 atm) - CH4(g) -19.33 -22.86 -3.53 CH4 + CH4(g) -96.86 -100.39 -3.53 CH4 CO2(g) 2.63 0.17 -2.46 CO2 Pressure 900.7 atm, phi 0.474 - H2(g) -9.82 -13.29 -3.47 H2 + H2(g) -29.20 -32.67 -3.47 H2 H2O(g) 0.22 -0.01 -0.23 H2O Pressure 20.4 atm, phi 0.081 - O2(g) -43.64 -47.17 -3.53 O2 + O2(g) -4.88 -8.41 -3.53 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10654,17 +10767,17 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 1069.25 atmospheres (Peng-Robinson calculation) +Total pressure: 1069.23 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.07e-02 liters/mole - P * Vm / RT: 1.42049 (Compressibility Factor Z) + P * Vm / RT: 1.42047 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 3.02 1.046e+03 0.500 2.313e+01 2.405e+01 9.220e-01 -H2O(g) 1.36 2.308e+01 0.078 5.250e-01 5.306e-01 5.632e-03 +H2O(g) 1.36 2.308e+01 0.078 5.250e-01 5.306e-01 5.633e-03 -----------------------------Solution composition------------------------------ @@ -10675,52 +10788,53 @@ H2O(g) 1.36 2.308e+01 0.078 5.250e-01 5.306e-01 5.632e-03 ----------------------------Description of solution---------------------------- pH = 2.918 Charge balance - pe = 1.838 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 905 - Density (g/cm³) = 1.01630 - Volume (L) = 1.05891 + pe = 11.525 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 817 + Density (g/cm³) = 1.01630 + Volume (L) = 1.05892 + Viscosity (mPa s) = 0.31039 Activity of water = 0.970 - Ionic strength (mol/kgw) = 1.259e-03 + Ionic strength (mol/kgw) = 1.258e-03 Mass of water (kg) = 9.904e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.967e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 1069.25 + Temperature (°C) = 100.00 + Pressure (atm) = 1069.23 Electrical balance (eq) = -1.206e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 43 + Iterations = 37 (138 overall) Total H = 1.099512e+02 - Total O = 5.887150e+01 + Total O = 5.887177e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.259e-03 1.208e-03 -2.900 -2.918 -0.018 0.00 - OH- 1.252e-09 1.198e-09 -8.903 -8.922 -0.019 -9.21 + H+ 1.257e-03 1.207e-03 -2.900 -2.918 -0.018 0.00 + OH- 1.253e-09 1.199e-09 -8.902 -8.921 -0.019 -9.21 H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 17.97 -C(-4) 1.154e-23 - CH4 1.154e-23 1.154e-23 -22.938 -22.938 0.000 40.04 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -100.434 -100.434 0.000 40.04 C(4) 1.967e+00 CO2 1.531e+00 1.531e+00 0.185 0.185 0.000 36.56 (CO2)2 2.175e-01 2.175e-01 -0.663 -0.662 0.000 73.13 - HCO3- 1.259e-03 1.206e-03 -2.900 -2.919 -0.019 26.93 - CO3-2 2.308e-10 1.943e-10 -9.637 -9.712 -0.075 -2.39 -H(0) 8.961e-14 - H2 4.481e-14 4.482e-14 -13.349 -13.349 0.000 28.20 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -47.155 -47.154 0.000 31.32 + HCO3- 1.257e-03 1.205e-03 -2.900 -2.919 -0.019 27.00 + CO3-2 1.893e-10 1.594e-10 -9.723 -9.798 -0.075 3.35 +H(0) 3.788e-33 + H2 1.894e-33 1.894e-33 -32.723 -32.723 0.000 28.20 +O(0) 7.843e-09 + O2 3.922e-09 3.923e-09 -8.407 -8.406 0.000 31.32 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 1069 atm) - CH4(g) -19.33 -22.94 -3.61 CH4 + CH4(g) -96.82 -100.43 -3.61 CH4 CO2(g) 2.72 0.18 -2.53 CO2 Pressure 1046.2 atm, phi 0.500 - H2(g) -9.82 -13.35 -3.53 H2 + H2(g) -29.19 -32.72 -3.53 H2 H2O(g) 0.25 -0.01 -0.27 H2O Pressure 23.1 atm, phi 0.078 - O2(g) -43.57 -47.15 -3.59 O2 + O2(g) -4.82 -8.41 -3.59 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10755,17 +10869,17 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 1246.77 atmospheres (Peng-Robinson calculation) +Total pressure: 1246.74 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.92e-02 liters/mole - P * Vm / RT: 1.59665 (Compressibility Factor Z) + P * Vm / RT: 1.59662 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 3.09 1.221e+03 0.541 2.405e+01 2.497e+01 9.188e-01 -H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.400e-04 +H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.392e-04 -----------------------------Solution composition------------------------------ @@ -10775,53 +10889,54 @@ H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.400e-04 ----------------------------Description of solution---------------------------- - pH = 2.882 Charge balance - pe = 1.944 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 970 - Density (g/cm³) = 1.02323 - Volume (L) = 1.05523 + pH = 2.883 Charge balance + pe = 11.557 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 874 + Density (g/cm³) = 1.02323 + Volume (L) = 1.05524 + Viscosity (mPa s) = 0.31493 Activity of water = 0.969 - Ionic strength (mol/kgw) = 1.370e-03 + Ionic strength (mol/kgw) = 1.365e-03 Mass of water (kg) = 9.904e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 2.049e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 1246.77 + Temperature (°C) = 100.00 + Pressure (atm) = 1246.74 Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 + Iterations = 49 (150 overall) Total H = 1.099517e+02 - Total O = 5.903410e+01 + Total O = 5.903441e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.370e-03 1.313e-03 -2.863 -2.882 -0.018 0.00 - OH- 1.362e-09 1.302e-09 -8.866 -8.885 -0.020 -9.57 + H+ 1.365e-03 1.308e-03 -2.865 -2.883 -0.018 0.00 + OH- 1.366e-09 1.306e-09 -8.864 -8.884 -0.020 -9.57 H2O 5.551e+01 9.691e-01 1.744 -0.014 0.000 17.86 -C(-4) 2.645e-24 - CH4 2.645e-24 2.646e-24 -23.578 -23.577 0.000 39.91 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -100.492 -100.492 0.000 39.91 C(4) 2.049e+00 - CO2 1.582e+00 1.583e+00 0.199 0.199 0.000 36.29 + CO2 1.583e+00 1.583e+00 0.199 0.199 0.000 36.29 (CO2)2 2.325e-01 2.326e-01 -0.634 -0.633 0.000 72.59 - HCO3- 1.370e-03 1.310e-03 -2.863 -2.883 -0.019 27.20 - CO3-2 2.631e-10 2.202e-10 -9.580 -9.657 -0.077 -1.04 -H(0) 5.530e-14 - H2 2.765e-14 2.766e-14 -13.558 -13.558 0.000 28.16 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.864 -46.864 0.000 31.03 + HCO3- 1.365e-03 1.306e-03 -2.865 -2.884 -0.019 27.35 + CO3-2 2.098e-10 1.757e-10 -9.678 -9.755 -0.077 4.67 +H(0) 3.266e-33 + H2 1.633e-33 1.634e-33 -32.787 -32.787 0.000 28.16 +O(0) 7.843e-09 + O2 3.922e-09 3.923e-09 -8.407 -8.406 0.000 31.03 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 1247 atm) - CH4(g) -19.87 -23.58 -3.71 CH4 + CH4(g) -96.78 -100.49 -3.71 CH4 CO2(g) 2.82 0.20 -2.62 CO2 Pressure 1220.8 atm, phi 0.541 - H2(g) -9.96 -13.56 -3.60 H2 + H2(g) -29.19 -32.79 -3.60 H2 H2O(g) 0.30 -0.01 -0.31 H2O Pressure 25.9 atm, phi 0.076 - O2(g) -43.20 -46.86 -3.66 O2 + O2(g) -4.74 -8.41 -3.66 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10834,7 +10949,3 @@ End of simulation. Reading input data for simulation 5. ------------------------------------ ------------------------------ -End of Run after 0.1 Seconds. ------------------------------ - diff --git a/ex2b.out b/ex2b.out index 0f051d3a..404c0e87 100644 --- a/ex2b.out +++ b/ex2b.out @@ -23,7 +23,3 @@ Reading input data for simulation 1. Data in ex2b.tsv from Blount and Dickson, 1973, Am. Mineral. 58, 323, fig. 2. PRINT reset false ------------------------------- -End of Run after 0.02 Seconds. ------------------------------- - diff --git a/ex3.out b/ex3.out index 65163324..2f170f84 100644 --- a/ex3.out +++ b/ex3.out @@ -50,16 +50,15 @@ Initial solution 1. Pure water pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89002 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.007e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.217e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 Iterations = 0 @@ -69,7 +68,7 @@ Initial solution 1. Pure water ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 @@ -105,28 +104,29 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.645e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.622e-03 3.622e-03 - Ca 1.646e-03 1.646e-03 + C 3.622e-03 3.621e-03 + Ca 1.645e-03 1.645e-03 ----------------------------Description of solution---------------------------- pH = 7.297 Charge balance pe = -1.575 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 299 - Density (g/cm³) = 0.99726 + Specific Conductance (µS/cm, 25°C) = 304 + Density (g/cm³) = 0.99726 Volume (L) = 1.00300 + Viscosity (mPa s) = 0.89187 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.826e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.291e-03 Total CO2 (mol/kg) = 3.622e-03 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -136,29 +136,29 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.162e-07 2.005e-07 -6.665 -6.698 -0.033 -4.07 - H+ 5.401e-08 5.048e-08 -7.268 -7.297 -0.029 0.00 + H+ 5.402e-08 5.048e-08 -7.267 -7.297 -0.029 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 -C(-4) 1.394e-25 - CH4 1.394e-25 1.395e-25 -24.856 -24.855 0.000 35.46 +C(-4) 1.404e-25 + CH4 1.404e-25 1.406e-25 -24.853 -24.852 0.000 35.46 C(4) 3.622e-03 - HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032 24.73 - CO2 3.399e-04 3.403e-04 -3.469 -3.468 0.000 34.43 - CaHCO3+ 4.887e-05 4.549e-05 -4.311 -4.342 -0.031 9.70 - CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 3.724e-06 2.785e-06 -5.429 -5.555 -0.126 -5.13 + HCO3- 3.223e-03 2.998e-03 -2.492 -2.523 -0.032 24.60 + CO2 3.400e-04 3.403e-04 -3.469 -3.468 0.000 34.43 + CaHCO3+ 4.886e-05 4.548e-05 -4.311 -4.342 -0.031 9.70 + CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 + CO3-2 3.723e-06 2.785e-06 -5.429 -5.555 -0.126 -3.91 (CO2)2 2.123e-09 2.125e-09 -8.673 -8.673 0.000 68.87 -Ca 1.646e-03 +Ca 1.645e-03 Ca+2 1.591e-03 1.189e-03 -2.798 -2.925 -0.126 -18.02 - CaHCO3+ 4.887e-05 4.549e-05 -4.311 -4.342 -0.031 9.70 - CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 4.213e-09 3.910e-09 -8.375 -8.408 -0.032 (0) -H(0) 5.084e-15 - H2 2.542e-15 2.545e-15 -14.595 -14.594 0.000 28.61 + CaHCO3+ 4.886e-05 4.548e-05 -4.311 -4.342 -0.031 9.70 + CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 + CaOH+ 4.212e-09 3.909e-09 -8.376 -8.408 -0.032 (0) +H(0) 5.093e-15 + H2 2.547e-15 2.549e-15 -14.594 -14.594 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.192 -63.191 0.000 30.40 + O2 0.000e+00 0.000e+00 -63.193 -63.193 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -166,7 +166,7 @@ O(0) 0.000e+00 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -22.05 -24.86 -2.80 CH4 + CH4(g) -22.05 -24.85 -2.80 CH4 CO2(g) -2.00 -3.47 -1.47 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 @@ -228,103 +228,111 @@ Initial solution 2. Seawater pH = 8.220 pe = 8.451 - Specific Conductance (µS/cm, 25°C) = 52630 - Density (g/cm³) = 1.02323 - Volume (L) = 1.01282 + Specific Conductance (µS/cm, 25°C) = 52731 + Density (g/cm³) = 1.02327 + Volume (L) = 1.01279 + Viscosity (mPa s) = 0.95702 Activity of water = 0.981 - Ionic strength (mol/kgw) = 6.747e-01 + Ionic strength (mol/kgw) = 6.741e-01 Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 2.182e-03 - Total CO2 (mol/kg) = 2.182e-03 - Temperature (°C) = 25.00 + Total carbon (mol/kg) = 2.240e-03 + Total CO2 (mol/kg) = 2.240e-03 + Temperature (°C) = 25.00 Electrical balance (eq) = 7.967e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 - Iterations = 7 - Total H = 1.110147e+02 - Total O = 5.563009e+01 + Iterations = 8 + Total H = 1.110148e+02 + Total O = 5.563026e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 - H+ 7.984e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 + H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07 -C(4) 2.182e-03 - HCO3- 1.485e-03 1.003e-03 -2.828 -2.999 -0.171 26.98 - MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82 - NaHCO3 1.658e-04 1.936e-04 -3.780 -3.713 0.067 1.80 - MgCO3 8.748e-05 1.022e-04 -4.058 -3.991 0.067 -17.09 - NaCO3- 6.682e-05 4.991e-05 -4.175 -4.302 -0.127 2.88 - CaHCO3+ 4.454e-05 3.081e-05 -4.351 -4.511 -0.160 9.96 - CO3-2 3.753e-05 7.804e-06 -4.426 -5.108 -0.682 -1.97 - CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60 - CO2 1.186e-05 1.385e-05 -4.926 -4.858 0.067 34.43 - (CO2)2 3.016e-12 3.523e-12 -11.521 -11.453 0.067 68.87 +C(4) 2.240e-03 + HCO3- 1.572e-03 1.062e-03 -2.803 -2.974 -0.170 26.61 + MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82 + NaHCO3 1.700e-04 2.430e-04 -3.770 -3.614 0.155 28.00 + MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09 + CaHCO3+ 4.751e-05 3.288e-05 -4.323 -4.483 -0.160 9.96 + CO3-2 3.973e-05 8.264e-06 -4.401 -5.083 -0.682 -0.40 + CaCO3 2.885e-05 3.369e-05 -4.540 -4.472 0.067 -14.60 + CO2 1.324e-05 1.467e-05 -4.878 -4.834 0.044 34.43 + (CO2)2 3.382e-12 3.950e-12 -11.471 -11.403 0.067 68.87 Ca 1.066e-02 - Ca+2 9.634e-03 2.409e-03 -2.016 -2.618 -0.602 -16.69 - CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50 - CaHCO3+ 4.454e-05 3.081e-05 -4.351 -4.511 -0.160 9.96 - CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60 - CaOH+ 8.711e-08 6.505e-08 -7.060 -7.187 -0.127 (0) - CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0) + Ca+2 9.706e-03 2.427e-03 -2.013 -2.615 -0.602 -16.70 + CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50 + CaHCO3+ 4.751e-05 3.288e-05 -4.323 -4.483 -0.160 9.96 + CaCO3 2.885e-05 3.369e-05 -4.540 -4.472 0.067 -14.60 + CaOH+ 8.777e-08 6.554e-08 -7.057 -7.183 -0.127 (0) + CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0) Cl 5.657e-01 Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79 -H(0) 5.515e-37 + HCl 3.826e-10 7.407e-10 -9.417 -9.130 0.287 (0) +H(0) 5.516e-37 H2 2.758e-37 3.221e-37 -36.559 -36.492 0.067 28.61 K 1.058e-02 - K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.66 - KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85 + K+ 1.043e-02 6.501e-03 -1.982 -2.187 -0.205 9.66 + KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21 Mg 5.507e-02 - Mg+2 4.754e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41 - MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84 - MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82 - MgCO3 8.748e-05 1.022e-04 -4.058 -3.991 0.067 -17.09 - MgOH+ 1.151e-05 8.107e-06 -4.939 -5.091 -0.152 (0) + Mg+2 4.811e-02 1.389e-02 -1.318 -1.857 -0.540 -20.41 + MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83 + MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82 + Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54 + MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09 + MgOH+ 1.164e-05 8.204e-06 -4.934 -5.086 -0.152 (0) Na 4.854e-01 - Na+ 4.785e-01 3.434e-01 -0.320 -0.464 -0.144 -0.50 - NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21 - NaHCO3 1.658e-04 1.936e-04 -3.780 -3.713 0.067 1.80 - NaCO3- 6.682e-05 4.991e-05 -4.175 -4.302 -0.127 2.88 - NaOH 4.843e-17 5.657e-17 -16.315 -16.247 0.067 (0) -O(0) 6.615e-20 - O2 3.307e-20 3.863e-20 -19.481 -19.413 0.067 30.40 + Na+ 4.769e-01 3.422e-01 -0.322 -0.466 -0.144 -0.50 + NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67 + NaHCO3 1.700e-04 2.430e-04 -3.770 -3.614 0.155 28.00 + NaOH 4.827e-17 5.637e-17 -16.316 -16.249 0.067 (0) +O(0) 6.616e-20 + O2 3.308e-20 3.863e-20 -19.480 -19.413 0.067 30.40 S(6) 2.926e-02 - SO4-2 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 17.49 - MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84 - NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21 - CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50 - KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85 - HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96 - CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0) + SO4-2 1.307e-02 2.378e-03 -1.884 -2.624 -0.740 17.77 + NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67 + MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83 + CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50 + Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54 + KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21 + HSO4- 1.866e-09 1.393e-09 -8.729 -8.856 -0.127 40.96 + CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0) Si 7.382e-05 - H4SiO4 7.061e-05 8.248e-05 -4.151 -4.084 0.067 52.08 - H3SiO4- 3.210e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 - H2SiO4-2 1.096e-10 2.279e-11 -9.960 -10.642 -0.682 (0) + H4SiO4 7.061e-05 8.247e-05 -4.151 -4.084 0.067 52.08 + H3SiO4- 3.209e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 + H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.93 -5.20 -4.28 CaSO4 - Aragonite 0.61 -7.73 -8.34 CaCO3 - Calcite 0.75 -7.73 -8.48 CaCO3 + Anhydrite -0.96 -5.24 -4.28 CaSO4 + Aragonite 0.64 -7.70 -8.34 CaCO3 + Arcanite -5.12 -7.00 -1.88 K2SO4 + Calcite 0.78 -7.70 -8.48 CaCO3 Chalcedony -0.52 -4.07 -3.55 SiO2 - Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 - CO2(g) -3.39 -4.86 -1.47 CO2 - Dolomite 2.39 -14.70 -17.09 CaMg(CO3)2 - Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O + Chrysotile 3.37 35.57 32.20 Mg3Si2O5(OH)4 + CO2(g) -3.37 -4.83 -1.47 CO2 + Dolomite 2.45 -14.64 -17.08 CaMg(CO3)2 + Epsomite -2.80 -4.54 -1.74 MgSO4:7H2O + Gypsum -0.67 -5.26 -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 + Hexahydrite -2.97 -4.53 -1.57 MgSO4:6H2O + Kieserite -3.33 -4.49 -1.16 MgSO4:H2O + Mirabilite -2.40 -3.64 -1.24 Na2SO4:10H2O 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 + Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.74 16.92 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 + Sylvite -3.53 -2.63 0.90 KCl + Talc 6.05 27.45 21.40 Mg3Si4O10(OH)2 + Thenardite -3.25 -3.56 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -366,7 +374,7 @@ Mixture 1. Elements Molality Moles - C 3.190e-03 3.190e-03 + C 3.207e-03 3.207e-03 Ca 4.350e-03 4.350e-03 Cl 1.697e-01 1.697e-01 K 3.173e-03 3.173e-03 @@ -377,114 +385,123 @@ Mixture 1. ----------------------------Description of solution---------------------------- - pH = 7.349 Charge balance - pe = -1.871 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 18383 - Density (g/cm³) = 1.00525 + pH = 7.332 Charge balance + pe = 10.251 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 18410 + Density (g/cm³) = 1.00526 Volume (L) = 1.00580 + Viscosity (mPa s) = 0.91134 Activity of water = 0.994 - Ionic strength (mol/kgw) = 2.088e-01 + Ionic strength (mol/kgw) = 2.085e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.026e-03 - Total CO2 (mol/kg) = 3.190e-03 - Temperature (°C) = 25.00 + Total CO2 (mol/kg) = 3.207e-03 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 12 + Iterations = 14 Total H = 1.110131e+02 - Total O = 5.554960e+01 + Total O = 5.554965e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.194e-07 2.247e-07 -6.496 -6.648 -0.153 -3.48 - H+ 5.626e-08 4.478e-08 -7.250 -7.349 -0.099 0.00 + OH- 3.070e-07 2.160e-07 -6.513 -6.666 -0.153 -3.48 + H+ 5.852e-08 4.658e-08 -7.233 -7.332 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 -C(-4) 7.127e-24 - CH4 7.127e-24 7.478e-24 -23.147 -23.126 0.021 35.46 -C(4) 3.190e-03 - HCO3- 2.657e-03 1.975e-03 -2.576 -2.704 -0.129 25.56 - CO2 1.907e-04 2.001e-04 -3.720 -3.699 0.021 34.43 - MgHCO3+ 1.603e-04 1.146e-04 -3.795 -3.941 -0.146 5.72 - NaHCO3 1.140e-04 1.196e-04 -3.943 -3.922 0.021 1.80 - CaHCO3+ 4.211e-05 3.175e-05 -4.376 -4.498 -0.123 9.88 - MgCO3 9.329e-06 9.789e-06 -5.030 -5.009 0.021 -17.09 - CO3-2 6.770e-06 2.069e-06 -5.169 -5.684 -0.515 -3.57 - NaCO3- 5.569e-06 4.147e-06 -5.254 -5.382 -0.128 0.35 - CaCO3 4.172e-06 4.378e-06 -5.380 -5.359 0.021 -14.60 - (CO2)2 7.003e-10 7.347e-10 -9.155 -9.134 0.021 68.87 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.973 -119.952 0.021 35.46 +C(4) 3.207e-03 + HCO3- 2.657e-03 1.976e-03 -2.576 -2.704 -0.129 25.45 + CO2 2.017e-04 2.082e-04 -3.695 -3.682 0.014 34.43 + MgHCO3+ 1.592e-04 1.139e-04 -3.798 -3.944 -0.146 5.72 + NaHCO3 1.274e-04 1.422e-04 -3.895 -3.847 0.048 28.00 + CaHCO3+ 4.217e-05 3.180e-05 -4.375 -4.498 -0.123 9.88 + MgCO3 8.913e-06 9.351e-06 -5.050 -5.029 0.021 -17.09 + CO3-2 6.506e-06 1.989e-06 -5.187 -5.701 -0.515 -2.16 + CaCO3 4.019e-06 4.216e-06 -5.396 -5.375 0.021 -14.60 + (CO2)2 7.580e-10 7.953e-10 -9.120 -9.099 0.021 68.87 Ca 4.350e-03 - Ca+2 3.966e-03 1.260e-03 -2.402 -2.900 -0.498 -17.20 - CaSO4 3.381e-04 3.548e-04 -3.471 -3.450 0.021 7.50 - CaHCO3+ 4.211e-05 3.175e-05 -4.376 -4.498 -0.123 9.88 - CaCO3 4.172e-06 4.378e-06 -5.380 -5.359 0.021 -14.60 - CaOH+ 6.232e-09 4.641e-09 -8.205 -8.333 -0.128 (0) - CaHSO4+ 1.402e-10 1.044e-10 -9.853 -9.981 -0.128 (0) + Ca+2 3.970e-03 1.262e-03 -2.401 -2.899 -0.498 -17.20 + CaSO4 3.335e-04 3.499e-04 -3.477 -3.456 0.021 7.50 + CaHCO3+ 4.217e-05 3.180e-05 -4.375 -4.498 -0.123 9.88 + CaCO3 4.019e-06 4.216e-06 -5.396 -5.375 0.021 -14.60 + CaOH+ 6.000e-09 4.469e-09 -8.222 -8.350 -0.128 (0) + CaHSO4+ 1.439e-10 1.071e-10 -9.842 -9.970 -0.128 (0) Cl 1.697e-01 - Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 -H(0) 1.494e-14 - H2 7.472e-15 7.840e-15 -14.127 -14.106 0.021 28.61 + Cl- 1.697e-01 1.209e-01 -0.770 -0.917 -0.147 18.47 + HCl 1.582e-09 1.940e-09 -8.801 -8.712 0.089 (0) +H(0) 9.199e-39 + H2 4.600e-39 4.826e-39 -38.337 -38.316 0.021 28.61 K 3.173e-03 - K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35 - KSO4- 3.330e-05 2.476e-05 -4.478 -4.606 -0.129 34.51 + K+ 3.152e-03 2.233e-03 -2.501 -2.651 -0.150 9.35 + KSO4- 2.180e-05 1.280e-05 -4.662 -4.893 -0.231 28.29 Mg 1.652e-02 - Mg+2 1.460e-02 4.958e-03 -1.836 -2.305 -0.469 -20.91 - MgSO4 1.754e-03 1.841e-03 -2.756 -2.735 0.021 5.84 - MgHCO3+ 1.603e-04 1.146e-04 -3.795 -3.941 -0.146 5.72 - MgCO3 9.329e-06 9.789e-06 -5.030 -5.009 0.021 -17.09 - MgOH+ 5.244e-07 3.997e-07 -6.280 -6.398 -0.118 (0) + Mg+2 1.450e-02 4.926e-03 -1.839 -2.307 -0.469 -20.91 + MgSO4 1.827e-03 2.012e-03 -2.738 -2.696 0.042 -0.83 + MgHCO3+ 1.592e-04 1.139e-04 -3.798 -3.944 -0.146 5.72 + Mg(SO4)2-2 2.876e-05 1.033e-05 -4.541 -4.986 -0.445 44.98 + MgCO3 8.913e-06 9.351e-06 -5.050 -5.029 0.021 -17.09 + MgOH+ 5.008e-07 3.817e-07 -6.300 -6.418 -0.118 (0) Na 1.456e-01 Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.92 - NaSO4- 1.149e-03 8.545e-04 -2.940 -3.068 -0.129 17.65 - NaHCO3 1.140e-04 1.196e-04 -3.943 -3.922 0.021 1.80 - NaCO3- 5.569e-06 4.147e-06 -5.254 -5.382 -0.128 0.35 - NaOH 2.305e-18 2.419e-18 -17.637 -17.616 0.021 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.195 -64.174 0.021 30.40 -S(-2) 8.755e-21 - HS- 6.935e-21 4.878e-21 -20.159 -20.312 -0.153 21.00 - H2S 1.820e-21 1.910e-21 -20.740 -20.719 0.021 37.16 - S-2 4.484e-26 1.316e-26 -25.348 -25.881 -0.533 (0) + NaSO4- 1.121e-03 6.560e-04 -2.950 -3.183 -0.233 17.35 + NaHCO3 1.274e-04 1.422e-04 -3.895 -3.847 0.048 28.00 + NaOH 2.217e-18 2.326e-18 -17.654 -17.633 0.021 (0) +O(0) 3.372e-16 + O2 1.686e-16 1.769e-16 -15.773 -15.752 0.021 30.40 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -116.991 -117.144 -0.153 21.00 + H2S 0.000e+00 0.000e+00 -117.555 -117.534 0.021 36.27 + S-2 0.000e+00 0.000e+00 -122.198 -122.730 -0.532 (0) + (H2S)2 0.000e+00 0.000e+00 -236.368 -236.347 0.021 30.09 S(6) 8.777e-03 - SO4-2 5.502e-03 1.584e-03 -2.259 -2.800 -0.541 16.12 - MgSO4 1.754e-03 1.841e-03 -2.756 -2.735 0.021 5.84 - NaSO4- 1.149e-03 8.545e-04 -2.940 -3.068 -0.129 17.65 - CaSO4 3.381e-04 3.548e-04 -3.471 -3.450 0.021 7.50 - KSO4- 3.330e-05 2.476e-05 -4.478 -4.606 -0.129 34.51 - HSO4- 9.259e-09 6.895e-09 -8.033 -8.161 -0.128 40.66 - CaHSO4+ 1.402e-10 1.044e-10 -9.853 -9.981 -0.128 (0) + SO4-2 5.416e-03 1.560e-03 -2.266 -2.807 -0.541 16.39 + MgSO4 1.827e-03 2.012e-03 -2.738 -2.696 0.042 -0.83 + NaSO4- 1.121e-03 6.560e-04 -2.950 -3.183 -0.233 17.35 + CaSO4 3.335e-04 3.499e-04 -3.477 -3.456 0.021 7.50 + Mg(SO4)2-2 2.876e-05 1.033e-05 -4.541 -4.986 -0.445 44.98 + KSO4- 2.180e-05 1.280e-05 -4.662 -4.893 -0.231 28.29 + HSO4- 9.484e-09 7.063e-09 -8.023 -8.151 -0.128 40.66 + CaHSO4+ 1.439e-10 1.071e-10 -9.842 -9.970 -0.128 (0) Si 2.215e-05 - H4SiO4 2.204e-05 2.313e-05 -4.657 -4.636 0.021 52.08 - H3SiO4- 1.065e-07 7.615e-08 -6.973 -7.118 -0.146 28.38 - H2SiO4-2 3.785e-13 1.157e-13 -12.422 -12.937 -0.515 (0) + H4SiO4 2.205e-05 2.313e-05 -4.657 -4.636 0.021 52.08 + H3SiO4- 1.024e-07 7.322e-08 -6.990 -7.135 -0.146 28.37 + H2SiO4-2 3.497e-13 1.069e-13 -12.456 -12.971 -0.515 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.42 -5.70 -4.28 CaSO4 - Aragonite -0.25 -8.58 -8.34 CaCO3 - Calcite -0.10 -8.58 -8.48 CaCO3 - CH4(g) -20.32 -23.13 -2.80 CH4 + Anhydrite -1.43 -5.71 -4.28 CaSO4 + Aragonite -0.26 -8.60 -8.34 CaCO3 + Arcanite -6.23 -8.11 -1.88 K2SO4 + Calcite -0.12 -8.60 -8.48 CaCO3 + CH4(g) -117.15 -119.95 -2.80 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -4.30 27.91 32.20 Mg3Si2O5(OH)4 - CO2(g) -2.23 -3.70 -1.47 CO2 - Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2 - Gypsum -1.12 -5.71 -4.58 CaSO4:2H2O - H2(g) -11.00 -14.11 -3.10 H2 + Chrysotile -4.41 27.79 32.20 Mg3Si2O5(OH)4 + CO2(g) -2.21 -3.68 -1.47 CO2 + Dolomite 0.47 -16.61 -17.08 CaMg(CO3)2 + Epsomite -3.39 -5.13 -1.74 MgSO4:7H2O + Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O + H2(g) -35.22 -38.32 -3.10 H2 H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -19.67 -27.66 -7.99 H2S + H2S(g) -116.54 -124.48 -7.94 H2S Halite -3.46 -1.89 1.57 NaCl - O2(g) -61.28 -64.17 -2.89 O2 + Hexahydrite -3.56 -5.13 -1.57 MgSO4:6H2O + Kieserite -3.96 -5.12 -1.16 MgSO4:H2O + Mirabilite -3.53 -4.77 -1.24 Na2SO4:10H2O + O2(g) -12.86 -15.75 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 - Sepiolite -4.88 10.88 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -7.78 10.88 18.66 Mg2Si3O7.5OH:3H2O + Sepiolite -4.95 10.81 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -7.85 10.81 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -14.65 -9.76 4.88 S + Sulfur -87.25 -82.37 4.88 S Sylvite -4.47 -3.57 0.90 KCl - Talc -2.75 18.65 21.40 Mg3Si4O10(OH)2 + Talc -2.86 18.54 21.40 Mg3Si4O10(OH)2 + Thenardite -4.44 -4.74 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -523,106 +540,109 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.561e-02 -Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.884e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.985e+00 -1.538e-02 +Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.764e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.029e-03 3.029e-03 - Ca 1.207e-02 1.207e-02 + C 3.056e-03 3.056e-03 + Ca 1.196e-02 1.196e-02 Cl 1.697e-01 1.697e-01 K 3.173e-03 3.173e-03 - Mg 8.636e-03 8.636e-03 + Mg 8.756e-03 8.756e-03 Na 1.456e-01 1.456e-01 S 8.777e-03 8.777e-03 Si 2.215e-05 2.215e-05 ----------------------------Description of solution---------------------------- - pH = 7.055 Charge balance - pe = -1.748 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 18465 - Density (g/cm³) = 1.00533 + pH = 7.057 Charge balance + pe = 10.649 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 18495 + Density (g/cm³) = 1.00533 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.91039 Activity of water = 0.994 - Ionic strength (mol/kgw) = 2.091e-01 + Ionic strength (mol/kgw) = 2.089e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.705e-03 - Total CO2 (mol/kg) = 3.029e-03 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 2.723e-03 + Total CO2 (mol/kg) = 3.056e-03 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Iterations = 5 Total H = 1.110131e+02 - Total O = 5.554912e+01 + Total O = 5.554920e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.625e-07 1.143e-07 -6.789 -6.942 -0.153 -3.48 - H+ 1.106e-07 8.804e-08 -6.956 -7.055 -0.099 0.00 + OH- 1.631e-07 1.147e-07 -6.788 -6.940 -0.153 -3.48 + H+ 1.102e-07 8.770e-08 -6.958 -7.057 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 -C(-4) 2.937e-22 - CH4 2.937e-22 3.082e-22 -21.532 -21.511 0.021 35.46 -C(4) 3.029e-03 - HCO3- 2.395e-03 1.780e-03 -2.621 -2.749 -0.129 25.56 - CO2 3.379e-04 3.545e-04 -3.471 -3.450 0.021 34.43 - CaHCO3+ 1.052e-04 7.934e-05 -3.978 -4.101 -0.123 9.88 - NaHCO3 1.027e-04 1.078e-04 -3.988 -3.968 0.021 1.80 - MgHCO3+ 7.538e-05 5.390e-05 -4.123 -4.268 -0.146 5.72 - CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 - CO3-2 3.105e-06 9.484e-07 -5.508 -6.023 -0.515 -3.57 - NaCO3- 2.553e-06 1.901e-06 -5.593 -5.721 -0.128 0.35 - MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09 - (CO2)2 2.198e-09 2.307e-09 -8.658 -8.637 0.021 68.87 -Ca 1.207e-02 - Ca+2 1.100e-02 3.493e-03 -1.959 -2.457 -0.498 -17.19 - CaSO4 9.634e-04 1.011e-03 -3.016 -2.995 0.021 7.50 - CaHCO3+ 1.052e-04 7.934e-05 -3.978 -4.101 -0.123 9.88 - CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 - CaOH+ 8.789e-09 6.545e-09 -8.056 -8.184 -0.128 (0) - CaHSO4+ 7.856e-10 5.850e-10 -9.105 -9.233 -0.128 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.722 -120.701 0.021 35.46 +C(4) 3.056e-03 + HCO3- 2.405e-03 1.788e-03 -2.619 -2.748 -0.129 25.45 + CO2 3.436e-04 3.547e-04 -3.464 -3.450 0.014 34.43 + NaHCO3 1.152e-04 1.287e-04 -3.938 -3.890 0.048 28.00 + CaHCO3+ 1.048e-04 7.901e-05 -3.980 -4.102 -0.123 9.88 + MgHCO3+ 7.615e-05 5.445e-05 -4.118 -4.264 -0.146 5.72 + CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60 + CO3-2 3.130e-06 9.562e-07 -5.505 -6.019 -0.515 -2.15 + MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09 + (CO2)2 2.201e-09 2.309e-09 -8.657 -8.637 0.021 68.87 +Ca 1.196e-02 + Ca+2 1.090e-02 3.463e-03 -1.962 -2.461 -0.498 -17.20 + CaSO4 9.480e-04 9.947e-04 -3.023 -3.002 0.021 7.50 + CaHCO3+ 1.048e-04 7.901e-05 -3.980 -4.102 -0.123 9.88 + CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60 + CaOH+ 8.748e-09 6.515e-09 -8.058 -8.186 -0.128 (0) + CaHSO4+ 7.700e-10 5.734e-10 -9.113 -9.242 -0.128 (0) Cl 1.697e-01 Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 -H(0) 3.281e-14 - H2 1.641e-14 1.722e-14 -13.785 -13.764 0.021 28.61 + HCl 2.976e-09 3.652e-09 -8.526 -8.437 0.089 (0) +H(0) 5.232e-39 + H2 2.616e-39 2.745e-39 -38.582 -38.561 0.021 28.61 K 3.173e-03 - K+ 3.139e-03 2.224e-03 -2.503 -2.653 -0.150 9.35 - KSO4- 3.421e-05 2.543e-05 -4.466 -4.595 -0.129 34.51 -Mg 8.636e-03 - Mg+2 7.618e-03 2.587e-03 -2.118 -2.587 -0.469 -20.91 - MgSO4 9.408e-04 9.872e-04 -3.027 -3.006 0.021 5.84 - MgHCO3+ 7.538e-05 5.390e-05 -4.123 -4.268 -0.146 5.72 - MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09 - MgOH+ 1.392e-07 1.061e-07 -6.856 -6.974 -0.118 (0) + K+ 3.151e-03 2.232e-03 -2.502 -2.651 -0.150 9.35 + KSO4- 2.258e-05 1.325e-05 -4.646 -4.878 -0.231 28.30 +Mg 8.756e-03 + Mg+2 7.661e-03 2.602e-03 -2.116 -2.585 -0.469 -20.91 + MgSO4 9.996e-04 1.101e-03 -3.000 -2.958 0.042 -0.83 + MgHCO3+ 7.615e-05 5.445e-05 -4.118 -4.264 -0.146 5.72 + Mg(SO4)2-2 1.631e-05 5.855e-06 -4.788 -5.232 -0.445 44.98 + MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09 + MgOH+ 1.405e-07 1.071e-07 -6.852 -6.970 -0.118 (0) Na 1.456e-01 Na+ 1.443e-01 1.076e-01 -0.841 -0.968 -0.127 -0.92 - NaSO4- 1.181e-03 8.780e-04 -2.928 -3.056 -0.129 17.65 - NaHCO3 1.027e-04 1.078e-04 -3.988 -3.968 0.021 1.80 - NaCO3- 2.553e-06 1.901e-06 -5.593 -5.721 -0.128 0.35 - NaOH 1.172e-18 1.230e-18 -17.931 -17.910 0.021 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.878 -64.857 0.021 30.40 -S(-2) 4.940e-19 - HS- 3.259e-19 2.292e-19 -18.487 -18.640 -0.153 21.00 - H2S 1.681e-19 1.764e-19 -18.774 -18.753 0.021 37.16 - S-2 1.072e-24 3.145e-25 -23.970 -24.502 -0.533 (0) + NaSO4- 1.162e-03 6.792e-04 -2.935 -3.168 -0.233 17.35 + NaHCO3 1.152e-04 1.287e-04 -3.938 -3.890 0.048 28.00 + NaOH 1.177e-18 1.235e-18 -17.929 -17.908 0.021 (0) +O(0) 1.042e-15 + O2 5.211e-16 5.468e-16 -15.283 -15.262 0.021 30.40 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -117.682 -117.834 -0.153 21.00 + H2S 0.000e+00 0.000e+00 -117.971 -117.950 0.021 36.27 + S-2 0.000e+00 0.000e+00 -123.163 -123.695 -0.533 (0) + (H2S)2 0.000e+00 0.000e+00 -237.199 -237.178 0.021 30.09 S(6) 8.777e-03 - SO4-2 5.658e-03 1.628e-03 -2.247 -2.788 -0.541 16.12 - NaSO4- 1.181e-03 8.780e-04 -2.928 -3.056 -0.129 17.65 - CaSO4 9.634e-04 1.011e-03 -3.016 -2.995 0.021 7.50 - MgSO4 9.408e-04 9.872e-04 -3.027 -3.006 0.021 5.84 - KSO4- 3.421e-05 2.543e-05 -4.466 -4.595 -0.129 34.51 - HSO4- 1.871e-08 1.393e-08 -7.728 -7.856 -0.128 40.66 - CaHSO4+ 7.856e-10 5.850e-10 -9.105 -9.233 -0.128 (0) + SO4-2 5.613e-03 1.615e-03 -2.251 -2.792 -0.541 16.39 + NaSO4- 1.162e-03 6.792e-04 -2.935 -3.168 -0.233 17.35 + MgSO4 9.996e-04 1.101e-03 -3.000 -2.958 0.042 -0.83 + CaSO4 9.480e-04 9.947e-04 -3.023 -3.002 0.021 7.50 + KSO4- 2.258e-05 1.325e-05 -4.646 -4.878 -0.231 28.30 + Mg(SO4)2-2 1.631e-05 5.855e-06 -4.788 -5.232 -0.445 44.98 + HSO4- 1.849e-08 1.377e-08 -7.733 -7.861 -0.128 40.66 + CaHSO4+ 7.700e-10 5.734e-10 -9.113 -9.242 -0.128 (0) Si 2.215e-05 H4SiO4 2.209e-05 2.318e-05 -4.656 -4.635 0.021 52.08 - H3SiO4- 5.430e-08 3.883e-08 -7.265 -7.411 -0.146 28.38 - H2SiO4-2 9.822e-14 3.000e-14 -13.008 -13.523 -0.515 (0) + H3SiO4- 5.450e-08 3.897e-08 -7.264 -7.409 -0.146 28.38 + H2SiO4-2 9.894e-14 3.023e-14 -13.005 -13.520 -0.515 (0) ------------------------------Saturation indices------------------------------- @@ -630,25 +650,31 @@ Si 2.215e-05 Anhydrite -0.97 -5.25 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 + Arcanite -6.21 -8.09 -1.88 K2SO4 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -18.71 -21.51 -2.80 CH4 + CH4(g) -117.90 -120.70 -2.80 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4 + Chrysotile -6.89 25.32 32.20 Mg3Si2O5(OH)4 CO2(g) -1.98 -3.45 -1.47 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 - Gypsum -0.67 -5.25 -4.58 CaSO4:2H2O - H2(g) -10.66 -13.76 -3.10 H2 + Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 + Epsomite -3.66 -5.39 -1.74 MgSO4:7H2O + Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O + H2(g) -35.46 -38.56 -3.10 H2 H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -17.70 -25.70 -7.99 H2S + H2S(g) -116.96 -124.89 -7.94 H2S Halite -3.46 -1.89 1.57 NaCl - O2(g) -61.96 -64.86 -2.89 O2 + Hexahydrite -3.83 -5.39 -1.57 MgSO4:6H2O + Kieserite -4.22 -5.38 -1.16 MgSO4:H2O + Mirabilite -3.51 -4.75 -1.24 Na2SO4:10H2O + O2(g) -12.37 -15.26 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 - Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O + Sepiolite -6.60 9.16 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -9.50 9.16 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -13.02 -8.14 4.88 S + Sulfur -87.42 -82.54 4.88 S Sylvite -4.47 -3.57 0.90 KCl - Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2 + Talc -5.34 16.06 21.40 Mg3Si4O10(OH)2 + Thenardite -4.43 -4.73 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -686,14 +712,14 @@ Using pure phase assemblage 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.968e-05 +Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.542e-05 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.229e-03 3.229e-03 - Ca 4.390e-03 4.390e-03 + C 3.252e-03 3.252e-03 + Ca 4.396e-03 4.395e-03 Cl 1.697e-01 1.697e-01 K 3.173e-03 3.173e-03 Mg 1.652e-02 1.652e-02 @@ -703,88 +729,91 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.968e-05 ----------------------------Description of solution---------------------------- - pH = 7.440 Charge balance - pe = -2.133 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 18387 - Density (g/cm³) = 1.00525 - Volume (L) = 1.00580 + pH = 7.437 Charge balance + pe = 10.272 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 18414 + Density (g/cm³) = 1.00526 + Volume (L) = 1.00579 + Viscosity (mPa s) = 0.91136 Activity of water = 0.994 - Ionic strength (mol/kgw) = 2.089e-01 + Ionic strength (mol/kgw) = 2.086e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.105e-03 - Total CO2 (mol/kg) = 3.229e-03 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 3.116e-03 + Total CO2 (mol/kg) = 3.252e-03 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Iterations = 3 Total H = 1.110131e+02 - Total O = 5.554972e+01 + Total O = 5.554979e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.940e-07 2.771e-07 -6.405 -6.557 -0.153 -3.48 - H+ 4.562e-08 3.631e-08 -7.341 -7.440 -0.099 0.00 + OH- 3.910e-07 2.751e-07 -6.408 -6.561 -0.153 -3.48 + H+ 4.596e-08 3.658e-08 -7.338 -7.437 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 -C(-4) 1.385e-22 - CH4 1.385e-22 1.454e-22 -21.858 -21.838 0.021 35.46 -C(4) 3.229e-03 - HCO3- 2.715e-03 2.019e-03 -2.566 -2.695 -0.129 25.56 - MgHCO3+ 1.637e-04 1.171e-04 -3.786 -3.932 -0.146 5.72 - CO2 1.580e-04 1.658e-04 -3.801 -3.780 0.021 34.43 - NaHCO3 1.165e-04 1.222e-04 -3.934 -3.913 0.021 1.80 - CaHCO3+ 4.340e-05 3.272e-05 -4.363 -4.485 -0.123 9.88 - MgCO3 1.175e-05 1.233e-05 -4.930 -4.909 0.021 -17.09 - CO3-2 8.533e-06 2.607e-06 -5.069 -5.584 -0.515 -3.57 - NaCO3- 7.018e-06 5.226e-06 -5.154 -5.282 -0.128 0.35 - CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 - (CO2)2 4.808e-10 5.045e-10 -9.318 -9.297 0.021 68.87 -Ca 4.390e-03 - Ca+2 4.000e-03 1.271e-03 -2.398 -2.896 -0.498 -17.20 - CaSO4 3.409e-04 3.577e-04 -3.467 -3.446 0.021 7.50 - CaHCO3+ 4.340e-05 3.272e-05 -4.363 -4.485 -0.123 9.88 - CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 - CaOH+ 7.752e-09 5.773e-09 -8.111 -8.239 -0.128 (0) - CaHSO4+ 1.146e-10 8.537e-11 -9.941 -10.069 -0.128 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -121.070 -121.050 0.021 35.46 +C(4) 3.252e-03 + HCO3- 2.727e-03 2.027e-03 -2.564 -2.693 -0.129 25.45 + MgHCO3+ 1.633e-04 1.168e-04 -3.787 -3.933 -0.146 5.72 + CO2 1.625e-04 1.677e-04 -3.789 -3.775 0.014 34.43 + NaHCO3 1.307e-04 1.460e-04 -3.884 -3.836 0.048 28.00 + CaHCO3+ 4.370e-05 3.296e-05 -4.359 -4.482 -0.123 9.88 + MgCO3 1.164e-05 1.221e-05 -4.934 -4.913 0.021 -17.09 + CO3-2 8.503e-06 2.599e-06 -5.070 -5.585 -0.515 -2.16 + CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60 + (CO2)2 4.923e-10 5.165e-10 -9.308 -9.287 0.021 68.87 +Ca 4.396e-03 + Ca+2 4.010e-03 1.274e-03 -2.397 -2.895 -0.498 -17.20 + CaSO4 3.367e-04 3.532e-04 -3.473 -3.452 0.021 7.50 + CaHCO3+ 4.370e-05 3.296e-05 -4.359 -4.482 -0.123 9.88 + CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60 + CaOH+ 7.715e-09 5.746e-09 -8.113 -8.241 -0.128 (0) + CaHSO4+ 1.140e-10 8.493e-11 -9.943 -10.071 -0.128 (0) Cl 1.697e-01 Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 -H(0) 3.289e-14 - H2 1.644e-14 1.725e-14 -13.784 -13.763 0.021 28.61 + HCl 1.242e-09 1.524e-09 -8.906 -8.817 0.089 (0) +H(0) 5.161e-39 + H2 2.581e-39 2.708e-39 -38.588 -38.567 0.021 28.61 K 3.173e-03 - K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35 - KSO4- 3.329e-05 2.475e-05 -4.478 -4.606 -0.129 34.51 + K+ 3.152e-03 2.233e-03 -2.501 -2.651 -0.150 9.35 + KSO4- 2.179e-05 1.280e-05 -4.662 -4.893 -0.231 28.29 Mg 1.652e-02 - Mg+2 1.459e-02 4.956e-03 -1.836 -2.305 -0.469 -20.91 - MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 5.84 - MgHCO3+ 1.637e-04 1.171e-04 -3.786 -3.932 -0.146 5.72 - MgCO3 1.175e-05 1.233e-05 -4.930 -4.909 0.021 -17.09 - MgOH+ 6.464e-07 4.927e-07 -6.189 -6.307 -0.118 (0) + Mg+2 1.449e-02 4.924e-03 -1.839 -2.308 -0.469 -20.91 + MgSO4 1.826e-03 2.010e-03 -2.739 -2.697 0.042 -0.83 + MgHCO3+ 1.633e-04 1.168e-04 -3.787 -3.933 -0.146 5.72 + Mg(SO4)2-2 2.873e-05 1.032e-05 -4.542 -4.986 -0.445 44.98 + MgCO3 1.164e-05 1.221e-05 -4.934 -4.913 0.021 -17.09 + MgOH+ 6.374e-07 4.858e-07 -6.196 -6.314 -0.118 (0) Na 1.456e-01 - Na+ 1.444e-01 1.076e-01 -0.841 -0.968 -0.127 -0.92 - NaSO4- 1.149e-03 8.541e-04 -2.940 -3.068 -0.129 17.65 - NaHCO3 1.165e-04 1.222e-04 -3.934 -3.913 0.021 1.80 - NaCO3- 7.018e-06 5.226e-06 -5.154 -5.282 -0.128 0.35 - NaOH 2.843e-18 2.983e-18 -17.546 -17.525 0.021 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.880 -64.859 0.021 30.40 -S(-2) 1.599e-19 - HS- 1.319e-19 9.275e-20 -18.880 -19.033 -0.153 21.00 - H2S 2.806e-20 2.945e-20 -19.552 -19.531 0.021 37.16 - S-2 1.052e-24 3.085e-25 -23.978 -24.511 -0.533 (0) + Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.92 + NaSO4- 1.121e-03 6.558e-04 -2.950 -3.183 -0.233 17.35 + NaHCO3 1.307e-04 1.460e-04 -3.884 -3.836 0.048 28.00 + NaOH 2.823e-18 2.962e-18 -17.549 -17.528 0.021 (0) +O(0) 1.071e-15 + O2 5.356e-16 5.619e-16 -15.271 -15.250 0.021 30.40 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -118.101 -118.253 -0.153 21.00 + H2S 0.000e+00 0.000e+00 -118.769 -118.748 0.021 36.27 + S-2 0.000e+00 0.000e+00 -123.202 -123.734 -0.532 (0) + (H2S)2 0.000e+00 0.000e+00 -238.796 -238.775 0.021 30.09 S(6) 8.777e-03 - SO4-2 5.501e-03 1.583e-03 -2.260 -2.800 -0.541 16.12 - MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 5.84 - NaSO4- 1.149e-03 8.541e-04 -2.940 -3.068 -0.129 17.65 - CaSO4 3.409e-04 3.577e-04 -3.467 -3.446 0.021 7.50 - KSO4- 3.329e-05 2.475e-05 -4.478 -4.606 -0.129 34.51 - HSO4- 7.505e-09 5.589e-09 -8.125 -8.253 -0.128 40.66 - CaHSO4+ 1.146e-10 8.537e-11 -9.941 -10.069 -0.128 (0) + SO4-2 5.415e-03 1.559e-03 -2.266 -2.807 -0.541 16.39 + MgSO4 1.826e-03 2.010e-03 -2.739 -2.697 0.042 -0.83 + NaSO4- 1.121e-03 6.558e-04 -2.950 -3.183 -0.233 17.35 + CaSO4 3.367e-04 3.532e-04 -3.473 -3.452 0.021 7.50 + Mg(SO4)2-2 2.873e-05 1.032e-05 -4.542 -4.986 -0.445 44.98 + KSO4- 2.179e-05 1.280e-05 -4.662 -4.893 -0.231 28.29 + HSO4- 7.445e-09 5.545e-09 -8.128 -8.256 -0.128 40.66 + CaHSO4+ 1.140e-10 8.493e-11 -9.943 -10.071 -0.128 (0) Si 2.215e-05 H4SiO4 2.202e-05 2.310e-05 -4.657 -4.636 0.021 52.08 - H3SiO4- 1.312e-07 9.381e-08 -6.882 -7.028 -0.146 28.37 - H2SiO4-2 5.752e-13 1.757e-13 -12.240 -12.755 -0.515 (0) + H3SiO4- 1.302e-07 9.311e-08 -6.885 -7.031 -0.146 28.37 + H2SiO4-2 5.664e-13 1.732e-13 -12.247 -12.762 -0.515 (0) ------------------------------Saturation indices------------------------------- @@ -792,25 +821,31 @@ Si 2.215e-05 Anhydrite -1.42 -5.70 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 + Arcanite -6.23 -8.11 -1.88 K2SO4 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -19.04 -21.84 -2.80 CH4 + CH4(g) -118.25 -121.05 -2.80 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -3.75 28.45 32.20 Mg3Si2O5(OH)4 + Chrysotile -3.78 28.42 32.20 Mg3Si2O5(OH)4 CO2(g) -2.31 -3.78 -1.47 CO2 - Dolomite 0.72 -16.37 -17.09 CaMg(CO3)2 - Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O - H2(g) -10.66 -13.76 -3.10 H2 + Dolomite 0.71 -16.37 -17.08 CaMg(CO3)2 + Epsomite -3.39 -5.13 -1.74 MgSO4:7H2O + Gypsum -1.12 -5.71 -4.58 CaSO4:2H2O + H2(g) -35.47 -38.57 -3.10 H2 H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -18.48 -26.47 -7.99 H2S + H2S(g) -117.75 -125.69 -7.94 H2S Halite -3.46 -1.89 1.57 NaCl - O2(g) -61.97 -64.86 -2.89 O2 + Hexahydrite -3.56 -5.13 -1.57 MgSO4:6H2O + Kieserite -3.96 -5.12 -1.16 MgSO4:H2O + Mirabilite -3.53 -4.77 -1.24 Na2SO4:10H2O + O2(g) -12.36 -15.25 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 - Sepiolite -4.52 11.24 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -7.42 11.24 18.66 Mg2Si3O7.5OH:3H2O + Sepiolite -4.54 11.22 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -7.44 11.22 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -13.80 -8.92 4.88 S + Sulfur -88.21 -83.33 4.88 S Sylvite -4.47 -3.57 0.90 KCl - Talc -2.21 19.19 21.40 Mg3Si4O10(OH)2 + Talc -2.24 19.16 21.40 Mg3Si4O10(OH)2 + Thenardite -4.44 -4.74 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -823,7 +858,3 @@ End of simulation. Reading input data for simulation 6. ------------------------------------ -------------------------------- -End of Run after 0.017 Seconds. -------------------------------- - diff --git a/ex4.out b/ex4.out index 31ac9193..e14c097e 100644 --- a/ex4.out +++ b/ex4.out @@ -68,15 +68,16 @@ Initial solution 1. Precipitation from Central Oklahoma pH = 4.500 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 17 - Density (g/cm³) = 0.99705 + Specific Conductance (µS/cm, 25°C) = 17 + Density (g/cm³) = 0.99705 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89009 Activity of water = 1.000 Ionic strength (mol/kgw) = 8.839e-05 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -3.185e-05 Total CO2 (mol/kg) = 1.091e-05 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.581e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 20.29 Iterations = 3 @@ -92,22 +93,21 @@ Initial solution 1. Precipitation from Central Oklahoma ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 3.196e-05 3.162e-05 -4.495 -4.500 -0.005 0.00 OH- 3.236e-10 3.201e-10 -9.490 -9.495 -0.005 -4.13 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(4) 1.091e-05 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 - HCO3- 1.530e-07 1.513e-07 -6.815 -6.820 -0.005 24.66 + HCO3- 1.530e-07 1.513e-07 -6.815 -6.820 -0.005 24.52 CaHCO3+ 1.787e-11 1.767e-11 -10.748 -10.753 -0.005 9.65 - MgHCO3+ 3.023e-12 2.990e-12 -11.520 -11.524 -0.005 5.46 + MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46 (CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87 - NaHCO3 5.163e-13 5.163e-13 -12.287 -12.287 0.000 1.80 - CO3-2 2.344e-13 2.244e-13 -12.630 -12.649 -0.019 -5.36 + NaHCO3 6.138e-13 6.138e-13 -12.212 -12.212 0.000 28.00 + CO3-2 2.344e-13 2.244e-13 -12.630 -12.649 -0.019 -4.16 CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60 - MgCO3 3.617e-16 3.617e-16 -15.442 -15.442 0.000 -17.09 - NaCO3- 2.563e-17 2.535e-17 -16.591 -16.596 -0.005 -1.05 + MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09 Ca 9.581e-06 Ca+2 9.560e-06 9.153e-06 -5.020 -5.038 -0.019 -18.22 CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 @@ -117,40 +117,42 @@ Ca 9.581e-06 CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60 Cl 6.657e-06 Cl- 6.657e-06 6.584e-06 -5.177 -5.181 -0.005 18.05 + HCl 7.172e-11 7.173e-11 -10.144 -10.144 0.000 (0) H(0) 1.416e-20 H2 7.079e-21 7.079e-21 -20.150 -20.150 0.000 28.61 K 9.207e-07 K+ 9.206e-07 9.106e-07 -6.036 -6.041 -0.005 8.99 - KSO4- 8.338e-11 8.248e-11 -10.079 -10.084 -0.005 34.08 + KSO4- 4.362e-11 4.314e-11 -10.360 -10.365 -0.005 15.81 Mg 1.769e-06 - Mg+2 1.764e-06 1.689e-06 -5.754 -5.772 -0.019 -21.90 - MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000 5.84 - MgHCO3+ 3.023e-12 2.990e-12 -11.520 -11.524 -0.005 5.46 - MgOH+ 1.960e-13 1.939e-13 -12.708 -12.712 -0.005 (0) - MgCO3 3.617e-16 3.617e-16 -15.442 -15.442 0.000 -17.09 + Mg+2 1.763e-06 1.688e-06 -5.754 -5.773 -0.019 -21.90 + MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -0.83 + MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46 + Mg(SO4)2-2 2.526e-13 2.419e-13 -12.598 -12.616 -0.019 31.70 + MgOH+ 1.959e-13 1.938e-13 -12.708 -12.713 -0.005 (0) + MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09 N(-3) 1.485e-05 NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 17.94 - NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 37.59 + NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 38.17 NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.42 N(5) 1.692e-05 NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.47 Na 6.133e-06 Na+ 6.133e-06 6.066e-06 -5.212 -5.217 -0.005 -1.51 - NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 13.56 - NaHCO3 5.163e-13 5.163e-13 -12.287 -12.287 0.000 1.80 - NaCO3- 2.563e-17 2.535e-17 -16.591 -16.596 -0.005 -1.05 + NaSO4- 3.089e-10 3.055e-10 -9.510 -9.515 -0.005 14.46 + NaHCO3 6.138e-13 6.138e-13 -12.212 -12.212 0.000 28.00 NaOH 1.942e-25 1.942e-25 -24.712 -24.712 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000 30.40 S(6) 1.353e-05 - SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.43 + SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.70 HSO4- 4.007e-08 3.963e-08 -7.397 -7.402 -0.005 40.26 CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 - MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000 5.84 - NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 37.59 - NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 13.56 - KSO4- 8.338e-11 8.248e-11 -10.079 -10.084 -0.005 34.08 + MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -0.83 + NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 38.17 + NaSO4- 3.089e-10 3.055e-10 -9.510 -9.515 -0.005 14.46 + KSO4- 4.362e-11 4.314e-11 -10.360 -10.365 -0.005 15.81 CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0) + Mg(SO4)2-2 2.526e-13 2.419e-13 -12.598 -12.616 -0.019 31.70 ------------------------------Saturation indices------------------------------- @@ -158,16 +160,22 @@ S(6) 1.353e-05 Anhydrite -5.65 -9.93 -4.28 CaSO4 Aragonite -9.35 -17.69 -8.34 CaCO3 + Arcanite -15.09 -16.97 -1.88 K2SO4 Calcite -9.21 -17.69 -8.48 CaCO3 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite -19.02 -36.11 -17.09 CaMg(CO3)2 + Dolomite -19.02 -36.11 -17.08 CaMg(CO3)2 + Epsomite -8.92 -10.66 -1.74 MgSO4:7H2O 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 + Hexahydrite -9.10 -10.66 -1.57 MgSO4:6H2O + Kieserite -9.50 -10.66 -1.16 MgSO4:H2O + Mirabilite -14.08 -15.32 -1.24 Na2SO4:10H2O 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 + Thenardite -15.02 -15.32 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -212,15 +220,16 @@ Reaction 1. pH = 3.148 Charge balance pe = 16.529 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 345 - Density (g/cm³) = 0.99709 + Specific Conductance (µS/cm, 25°C) = 345 + Density (g/cm³) = 0.99709 Volume (L) = 0.05017 + Viscosity (mPa s) = 0.89045 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.531e-03 + Ionic strength (mol/kgw) = 1.530e-03 Mass of water (kg) = 5.002e-02 Total alkalinity (eq/kg) = -7.555e-04 Total CO2 (mol/kg) = 2.182e-04 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.581e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 Iterations = 32 @@ -230,7 +239,7 @@ Reaction 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.406e-04 7.107e-04 -3.130 -3.148 -0.018 0.00 OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10 @@ -239,38 +248,39 @@ C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46 C(4) 2.182e-04 CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43 - HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.69 - (CO2)2 8.730e-10 8.733e-10 -9.059 -9.059 0.000 68.87 + HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.56 + (CO2)2 8.728e-10 8.731e-10 -9.059 -9.059 0.000 68.87 CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 - MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48 - NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80 - CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -5.24 + MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 + NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00 + CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -4.04 CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 - MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09 - NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02 + MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 Ca 1.916e-04 Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 - CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 - CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) + CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50 + CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0) CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 Cl 1.331e-04 Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08 + HCl 3.113e-08 3.118e-08 -7.507 -7.506 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 K 1.841e-05 - K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.02 - KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11 + K+ 1.839e-05 1.760e-05 -4.735 -4.754 -0.019 9.02 + KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61 Mg 3.536e-05 - Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.80 - MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 - MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48 - MgOH+ 1.526e-13 1.462e-13 -12.817 -12.835 -0.018 (0) - MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09 + Mg+2 3.380e-05 2.849e-05 -4.471 -4.545 -0.074 -21.80 + MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83 + Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55 + MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 + MgOH+ 1.519e-13 1.456e-13 -12.819 -12.837 -0.018 (0) + MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97 - NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62 + NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 N(0) 4.751e-04 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 @@ -280,25 +290,26 @@ N(5) 1.601e-04 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50 Na 1.226e-04 Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47 - NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80 - NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80 - NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02 - NaOH 1.670e-25 1.670e-25 -24.777 -24.777 0.000 (0) + NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56 + NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00 + NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0) O(0) 8.552e-08 O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 37.16 + H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 36.27 HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61 S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0) + (H2S)2 0.000e+00 0.000e+00 -254.894 -254.894 0.000 30.09 S(6) 2.706e-04 - SO4-2 2.481e-04 2.087e-04 -3.605 -3.680 -0.075 14.54 - HSO4- 1.507e-05 1.442e-05 -4.822 -4.841 -0.019 40.28 - CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 - MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 - NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80 - CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) - KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11 - NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62 + SO4-2 2.480e-04 2.086e-04 -3.606 -3.681 -0.075 14.82 + HSO4- 1.506e-05 1.442e-05 -4.822 -4.841 -0.019 40.28 + CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50 + MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83 + NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56 + CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0) + KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61 + Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55 + NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20 ------------------------------Saturation indices------------------------------- @@ -306,20 +317,26 @@ S(6) 2.706e-04 Anhydrite -3.21 -7.49 -4.28 CaSO4 Aragonite -9.52 -17.85 -8.34 CaCO3 + Arcanite -11.31 -13.19 -1.88 K2SO4 Calcite -9.37 -17.85 -8.48 CaCO3 CH4(g) -133.89 -136.69 -2.80 CH4 CO2(g) -2.19 -3.66 -1.47 CO2 - Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2 + Dolomite -19.36 -36.44 -17.08 CaMg(CO3)2 + Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O Gypsum -2.90 -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 + H2S(g) -125.81 -133.75 -7.94 H2S Halite -9.40 -7.83 1.57 NaCl + Hexahydrite -6.66 -8.23 -1.57 MgSO4:6H2O + Kieserite -7.06 -8.23 -1.16 MgSO4:H2O + Mirabilite -10.30 -11.54 -1.24 Na2SO4:10H2O 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 + Thenardite -11.24 -11.54 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -372,15 +389,16 @@ Mixture 1. pH = 3.148 Charge balance pe = 16.529 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 345 - Density (g/cm³) = 0.99709 + Specific Conductance (µS/cm, 25°C) = 345 + Density (g/cm³) = 0.99709 Volume (L) = 1.00332 + Viscosity (mPa s) = 0.89045 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.531e-03 + Ionic strength (mol/kgw) = 1.530e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -7.555e-04 Total CO2 (mol/kg) = 2.182e-04 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 5.162e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 Iterations = 0 @@ -390,7 +408,7 @@ Mixture 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.406e-04 7.107e-04 -3.130 -3.148 -0.018 0.00 OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10 @@ -399,38 +417,39 @@ C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46 C(4) 2.182e-04 CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43 - HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.69 - (CO2)2 8.730e-10 8.733e-10 -9.059 -9.059 0.000 68.87 + HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.56 + (CO2)2 8.728e-10 8.731e-10 -9.059 -9.059 0.000 68.87 CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 - MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48 - NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80 - CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -5.24 + MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 + NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00 + CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -4.04 CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 - MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09 - NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02 + MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 Ca 1.916e-04 Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 - CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 - CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) + CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50 + CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0) CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 Cl 1.331e-04 Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08 + HCl 3.113e-08 3.118e-08 -7.507 -7.506 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 K 1.841e-05 - K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.02 - KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11 + K+ 1.839e-05 1.760e-05 -4.735 -4.754 -0.019 9.02 + KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61 Mg 3.536e-05 - Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.80 - MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 - MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48 - MgOH+ 1.526e-13 1.462e-13 -12.817 -12.835 -0.018 (0) - MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09 + Mg+2 3.380e-05 2.849e-05 -4.471 -4.545 -0.074 -21.80 + MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83 + Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55 + MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 + MgOH+ 1.519e-13 1.456e-13 -12.819 -12.837 -0.018 (0) + MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97 - NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62 + NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 N(0) 4.751e-04 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 @@ -440,25 +459,26 @@ N(5) 1.601e-04 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50 Na 1.226e-04 Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47 - NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80 - NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80 - NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02 - NaOH 1.670e-25 1.670e-25 -24.777 -24.777 0.000 (0) + NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56 + NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00 + NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0) O(0) 8.552e-08 O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 37.16 + H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 36.27 HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61 S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0) + (H2S)2 0.000e+00 0.000e+00 -254.894 -254.894 0.000 30.09 S(6) 2.706e-04 - SO4-2 2.481e-04 2.087e-04 -3.605 -3.680 -0.075 14.54 - HSO4- 1.507e-05 1.442e-05 -4.822 -4.841 -0.019 40.28 - CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 - MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 - NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80 - CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) - KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11 - NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62 + SO4-2 2.480e-04 2.086e-04 -3.606 -3.681 -0.075 14.82 + HSO4- 1.506e-05 1.442e-05 -4.822 -4.841 -0.019 40.28 + CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50 + MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83 + NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56 + CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0) + KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61 + Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55 + NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20 ------------------------------Saturation indices------------------------------- @@ -466,20 +486,26 @@ S(6) 2.706e-04 Anhydrite -3.21 -7.49 -4.28 CaSO4 Aragonite -9.52 -17.85 -8.34 CaCO3 + Arcanite -11.31 -13.19 -1.88 K2SO4 Calcite -9.37 -17.85 -8.48 CaCO3 CH4(g) -133.89 -136.69 -2.80 CH4 CO2(g) -2.19 -3.66 -1.47 CO2 - Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2 + Dolomite -19.36 -36.44 -17.08 CaMg(CO3)2 + Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O Gypsum -2.90 -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 + H2S(g) -125.81 -133.75 -7.94 H2S Halite -9.40 -7.83 1.57 NaCl + Hexahydrite -6.66 -8.23 -1.57 MgSO4:6H2O + Kieserite -7.06 -8.23 -1.16 MgSO4:H2O + Mirabilite -10.30 -11.54 -1.24 Na2SO4:10H2O 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 + Thenardite -11.24 -11.54 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -492,7 +518,3 @@ End of simulation. Reading input data for simulation 3. ------------------------------------ -------------------------------- -End of Run after 0.015 Seconds. -------------------------------- - diff --git a/ex5.out b/ex5.out index ac9de8c3..4bb27369 100644 --- a/ex5.out +++ b/ex5.out @@ -72,16 +72,15 @@ Initial solution 1. PURE WATER pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89002 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.007e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.217e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 Iterations = 0 @@ -91,7 +90,7 @@ Initial solution 1. PURE WATER ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 @@ -144,33 +143,34 @@ Reaction 1. Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 -4.869e-04 -Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.934e-04 -Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.097e-08 +Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.933e-04 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.096e-08 Gypsum -6.13 -10.71 -4.58 0.000e+00 0 0.000e+00 -Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.144e-08 +Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.144e-08 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.803e-04 9.803e-04 - Ca 4.934e-04 4.934e-04 - Fe 2.047e-08 2.047e-08 - S 6.288e-08 6.288e-08 + C 9.802e-04 9.802e-04 + Ca 4.933e-04 4.933e-04 + Fe 2.048e-08 2.048e-08 + S 6.287e-08 6.287e-08 ----------------------------Description of solution---------------------------- pH = 8.279 Charge balance pe = -4.943 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 94 - Density (g/cm³) = 0.99711 + Specific Conductance (µS/cm, 25°C) = 95 + Density (g/cm³) = 0.99711 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89082 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.463e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.867e-04 - Total CO2 (mol/kg) = 9.803e-04 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 9.866e-04 + Total CO2 (mol/kg) = 9.801e-04 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -180,71 +180,72 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.144e-08 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.010e-06 1.925e-06 -5.697 -5.716 -0.019 -4.10 - H+ 5.474e-09 5.258e-09 -8.262 -8.279 -0.018 0.00 + H+ 5.475e-09 5.258e-09 -8.262 -8.279 -0.018 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(-4) 5.385e-08 - CH4 5.385e-08 5.386e-08 -7.269 -7.269 0.000 35.46 -C(4) 9.803e-04 - HCO3- 9.494e-04 9.103e-04 -3.023 -3.041 -0.018 24.69 +C(-4) 5.384e-08 + CH4 5.384e-08 5.386e-08 -7.269 -7.269 0.000 35.46 +C(4) 9.801e-04 + HCO3- 9.493e-04 9.102e-04 -3.023 -3.041 -0.018 24.56 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 - CO3-2 9.607e-06 8.120e-06 -5.017 -5.090 -0.073 -5.25 - CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 4.940e-06 4.738e-06 -5.306 -5.324 -0.018 9.68 + CO3-2 9.605e-06 8.118e-06 -5.017 -5.091 -0.073 -4.04 + CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 + CaHCO3+ 4.939e-06 4.737e-06 -5.306 -5.324 -0.018 9.68 FeCO3 2.598e-09 2.599e-09 -8.585 -8.585 0.000 (0) FeHCO3+ 1.268e-09 1.215e-09 -8.897 -8.916 -0.019 (0) (CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87 -Ca 4.934e-04 - Ca+2 4.829e-04 4.080e-04 -3.316 -3.389 -0.073 -18.12 - CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 4.940e-06 4.738e-06 -5.306 -5.324 -0.018 9.68 +Ca 4.933e-04 + Ca+2 4.828e-04 4.079e-04 -3.316 -3.389 -0.073 -18.12 + CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 + CaHCO3+ 4.939e-06 4.737e-06 -5.306 -5.324 -0.018 9.68 CaOH+ 1.344e-08 1.288e-08 -7.872 -7.890 -0.019 (0) - CaSO4 3.484e-09 3.485e-09 -8.458 -8.458 0.000 7.50 + CaSO4 3.483e-09 3.484e-09 -8.458 -8.458 0.000 7.50 CaHSO4+ 1.257e-16 1.204e-16 -15.901 -15.919 -0.019 (0) -Fe(2) 2.047e-08 - Fe+2 1.577e-08 1.334e-08 -7.802 -7.875 -0.073 -22.11 +Fe(2) 2.048e-08 + Fe+2 1.577e-08 1.335e-08 -7.802 -7.875 -0.073 -22.11 FeCO3 2.598e-09 2.599e-09 -8.585 -8.585 0.000 (0) FeHCO3+ 1.268e-09 1.215e-09 -8.897 -8.916 -0.019 (0) - FeOH+ 8.371e-10 8.025e-10 -9.077 -9.096 -0.018 (0) + FeOH+ 8.372e-10 8.026e-10 -9.077 -9.096 -0.018 (0) Fe(OH)2 1.299e-12 1.299e-12 -11.887 -11.886 0.000 (0) FeSO4 1.139e-13 1.140e-13 -12.943 -12.943 0.000 18.97 - Fe(OH)3- 9.576e-15 9.180e-15 -14.019 -14.037 -0.018 (0) - Fe(HS)2 6.283e-17 6.285e-17 -16.202 -16.202 0.000 (0) + Fe(OH)3- 9.575e-15 9.179e-15 -14.019 -14.037 -0.018 (0) + Fe(HS)2 6.282e-17 6.285e-17 -16.202 -16.202 0.000 (0) FeHSO4+ 4.111e-21 3.939e-21 -20.386 -20.405 -0.019 (0) Fe(HS)3- 1.642e-23 1.573e-23 -22.785 -22.803 -0.019 (0) Fe(3) 3.369e-14 Fe(OH)3 2.753e-14 2.754e-14 -13.560 -13.560 0.000 (0) - Fe(OH)4- 4.983e-15 4.777e-15 -14.303 -14.321 -0.018 (0) + Fe(OH)4- 4.982e-15 4.777e-15 -14.303 -14.321 -0.018 (0) Fe(OH)2+ 1.172e-15 1.124e-15 -14.931 -14.949 -0.018 (0) FeOH+2 2.114e-20 1.785e-20 -19.675 -19.748 -0.073 (0) - Fe+3 2.090e-26 1.453e-26 -25.680 -25.838 -0.158 (0) - FeSO4+ 7.985e-30 7.655e-30 -29.098 -29.116 -0.018 (0) - Fe(SO4)2- 8.395e-36 8.044e-36 -35.076 -35.095 -0.019 (0) - FeHSO4+2 1.279e-37 1.078e-37 -36.893 -36.968 -0.074 (0) - Fe2(OH)2+4 1.699e-38 8.574e-39 -37.770 -38.067 -0.297 (0) + Fe+3 2.091e-26 1.454e-26 -25.680 -25.837 -0.158 (0) + FeSO4+ 7.987e-30 7.656e-30 -29.098 -29.116 -0.018 (0) + Fe(SO4)2- 8.396e-36 8.045e-36 -35.076 -35.094 -0.019 (0) + FeHSO4+2 1.279e-37 1.078e-37 -36.893 -36.967 -0.074 (0) + Fe2(OH)2+4 1.700e-38 8.577e-39 -37.770 -38.067 -0.297 (0) Fe3(OH)4+5 0.000e+00 0.000e+00 -50.232 -50.696 -0.464 (0) H(0) 3.007e-10 H2 1.504e-10 1.504e-10 -9.823 -9.823 0.000 28.61 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.735 -72.735 0.000 30.40 -S(-2) 2.506e-09 - HS- 2.400e-09 2.299e-09 -8.620 -8.638 -0.019 20.61 - H2S 1.056e-10 1.057e-10 -9.976 -9.976 0.000 37.16 - S-2 6.254e-14 5.281e-14 -13.204 -13.277 -0.073 (0) - Fe(HS)2 6.283e-17 6.285e-17 -16.202 -16.202 0.000 (0) +S(-2) 2.505e-09 + HS- 2.400e-09 2.299e-09 -8.620 -8.639 -0.019 20.61 + H2S 1.056e-10 1.057e-10 -9.976 -9.976 0.000 36.27 + S-2 6.253e-14 5.280e-14 -13.204 -13.277 -0.073 (0) + Fe(HS)2 6.282e-17 6.285e-17 -16.202 -16.202 0.000 (0) + (H2S)2 5.883e-22 5.885e-22 -21.230 -21.230 0.000 30.09 Fe(HS)3- 1.642e-23 1.573e-23 -22.785 -22.803 -0.019 (0) S(6) 6.037e-08 - SO4-2 5.689e-08 4.803e-08 -7.245 -7.318 -0.073 14.54 - CaSO4 3.484e-09 3.485e-09 -8.458 -8.458 0.000 7.50 + SO4-2 5.688e-08 4.803e-08 -7.245 -7.319 -0.073 14.81 + CaSO4 3.483e-09 3.484e-09 -8.458 -8.458 0.000 7.50 FeSO4 1.139e-13 1.140e-13 -12.943 -12.943 0.000 18.97 HSO4- 2.563e-14 2.455e-14 -13.591 -13.610 -0.019 40.28 CaHSO4+ 1.257e-16 1.204e-16 -15.901 -15.919 -0.019 (0) FeHSO4+ 4.111e-21 3.939e-21 -20.386 -20.405 -0.019 (0) - FeSO4+ 7.985e-30 7.655e-30 -29.098 -29.116 -0.018 (0) - Fe(SO4)2- 8.395e-36 8.044e-36 -35.076 -35.095 -0.019 (0) - FeHSO4+2 1.279e-37 1.078e-37 -36.893 -36.968 -0.074 (0) + FeSO4+ 7.987e-30 7.656e-30 -29.098 -29.116 -0.018 (0) + Fe(SO4)2- 8.396e-36 8.045e-36 -35.076 -35.094 -0.019 (0) + FeHSO4+2 1.279e-37 1.078e-37 -36.893 -36.967 -0.074 (0) ------------------------------Saturation indices------------------------------- @@ -261,12 +262,12 @@ S(6) 6.037e-08 Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O H2(g) -6.72 -9.82 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -8.93 -16.92 -7.99 H2S + H2S(g) -8.98 -16.92 -7.94 H2S Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -3.59 -8.23 -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 + Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.08 -12.97 -10.89 FeCO3 Sulfur -8.19 -3.30 4.88 S @@ -300,9 +301,9 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.425e-04 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.269e-04 -Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.426e-04 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.268e-04 +Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04 Gypsum -2.01 -6.60 -4.58 0.000e+00 0 0.000e+00 Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 @@ -310,10 +311,10 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 Elements Molality Moles - C 7.844e-04 7.844e-04 - Ca 9.269e-04 9.269e-04 + C 7.843e-04 7.843e-04 + Ca 9.269e-04 9.268e-04 Cl 5.000e-04 5.000e-04 - Fe 9.962e-09 9.962e-09 + Fe 9.963e-09 9.963e-09 Na 5.000e-04 5.000e-04 S 5.333e-04 5.333e-04 @@ -321,15 +322,16 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 pH = 8.170 Charge balance pe = -4.286 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 254 - Density (g/cm³) = 0.99719 + Specific Conductance (µS/cm, 25°C) = 254 + Density (g/cm³) = 0.99719 Volume (L) = 1.00298 + Viscosity (mPa s) = 0.89122 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.608e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.872e-04 - Total CO2 (mol/kg) = 7.844e-04 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 7.870e-04 + Total CO2 (mol/kg) = 7.843e-04 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 @@ -339,90 +341,90 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.600e-06 1.498e-06 -5.796 -5.824 -0.029 -4.08 - H+ 7.173e-09 6.756e-09 -8.144 -8.170 -0.026 0.00 + OH- 1.600e-06 1.498e-06 -5.796 -5.825 -0.029 -4.08 + H+ 7.174e-09 6.757e-09 -8.144 -8.170 -0.026 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 -C(-4) 2.210e-12 - CH4 2.210e-12 2.212e-12 -11.656 -11.655 0.000 35.46 -C(4) 7.844e-04 - HCO3- 7.550e-04 7.084e-04 -3.122 -3.150 -0.028 24.72 - CO2 1.075e-05 1.076e-05 -4.969 -4.968 0.000 34.43 - CaHCO3+ 6.485e-06 6.088e-06 -5.188 -5.215 -0.027 9.69 - CO3-2 6.345e-06 4.917e-06 -5.198 -5.308 -0.111 -5.16 - CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 - NaHCO3 1.861e-07 1.863e-07 -6.730 -6.730 0.000 1.80 - NaCO3- 4.570e-08 4.282e-08 -7.340 -7.368 -0.028 -0.99 - FeCO3 7.347e-10 7.353e-10 -9.134 -9.134 0.000 (0) +C(-4) 2.208e-12 + CH4 2.208e-12 2.210e-12 -11.656 -11.656 0.000 35.46 +C(4) 7.843e-04 + HCO3- 7.549e-04 7.083e-04 -3.122 -3.150 -0.028 24.59 + CO2 1.075e-05 1.076e-05 -4.968 -4.968 0.000 34.43 + CaHCO3+ 6.484e-06 6.087e-06 -5.188 -5.216 -0.027 9.69 + CO3-2 6.344e-06 4.916e-06 -5.198 -5.308 -0.111 -3.95 + CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 + NaHCO3 2.211e-07 2.215e-07 -6.655 -6.655 0.001 28.00 + FeCO3 7.346e-10 7.352e-10 -9.134 -9.134 0.000 (0) FeHCO3+ 4.714e-10 4.416e-10 -9.327 -9.355 -0.028 (0) (CO2)2 2.124e-12 2.125e-12 -11.673 -11.673 0.000 68.87 Ca 9.269e-04 - Ca+2 8.698e-04 6.737e-04 -3.061 -3.172 -0.111 -18.05 - CaSO4 4.510e-05 4.514e-05 -4.346 -4.345 0.000 7.50 - CaHCO3+ 6.485e-06 6.088e-06 -5.188 -5.215 -0.027 9.69 - CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.766e-08 1.655e-08 -7.753 -7.781 -0.028 (0) - CaHSO4+ 2.140e-12 2.005e-12 -11.670 -11.698 -0.028 (0) + Ca+2 8.697e-04 6.736e-04 -3.061 -3.172 -0.111 -18.05 + CaSO4 4.511e-05 4.515e-05 -4.346 -4.345 0.000 7.50 + CaHCO3+ 6.484e-06 6.087e-06 -5.188 -5.216 -0.027 9.69 + CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 + CaOH+ 1.766e-08 1.654e-08 -7.753 -7.781 -0.028 (0) + CaHSO4+ 2.141e-12 2.005e-12 -11.669 -11.698 -0.028 (0) Cl 5.000e-04 Cl- 5.000e-04 4.682e-04 -3.301 -3.330 -0.029 18.10 FeCl+ 4.301e-12 4.029e-12 -11.366 -11.395 -0.028 (0) - FeCl+2 5.638e-28 4.361e-28 -27.249 -27.360 -0.112 (0) - FeCl2+ 9.725e-31 9.120e-31 -30.012 -30.040 -0.028 (0) - FeCl3 4.267e-35 4.270e-35 -34.370 -34.370 0.000 (0) -Fe(2) 9.962e-09 - Fe+2 8.023e-09 6.234e-09 -8.096 -8.205 -0.110 -22.04 - FeCO3 7.347e-10 7.353e-10 -9.134 -9.134 0.000 (0) + HCl 1.086e-12 1.090e-12 -11.964 -11.963 0.002 (0) + FeCl+2 5.639e-28 4.362e-28 -27.249 -27.360 -0.112 (0) + FeCl2+ 9.728e-31 9.123e-31 -30.012 -30.040 -0.028 (0) + FeCl3 4.268e-35 4.272e-35 -34.370 -34.369 0.000 (0) +Fe(2) 9.963e-09 + Fe+2 8.024e-09 6.234e-09 -8.096 -8.205 -0.110 -22.04 + FeCO3 7.346e-10 7.352e-10 -9.134 -9.134 0.000 (0) FeHCO3+ 4.714e-10 4.416e-10 -9.327 -9.355 -0.028 (0) - FeSO4 4.173e-10 4.177e-10 -9.380 -9.379 0.000 18.97 + FeSO4 4.176e-10 4.179e-10 -9.379 -9.379 0.000 18.97 FeOH+ 3.111e-10 2.918e-10 -9.507 -9.535 -0.028 (0) FeCl+ 4.301e-12 4.029e-12 -11.366 -11.395 -0.028 (0) - Fe(OH)2 3.672e-13 3.676e-13 -12.435 -12.435 0.000 (0) + Fe(OH)2 3.672e-13 3.675e-13 -12.435 -12.435 0.000 (0) Fe(OH)3- 2.155e-15 2.021e-15 -14.667 -14.694 -0.028 (0) - FeHSO4+ 1.980e-17 1.855e-17 -16.703 -16.732 -0.028 (0) - Fe(HS)2 5.027e-18 5.031e-18 -17.299 -17.298 0.000 (0) - Fe(HS)3- 5.565e-25 5.213e-25 -24.255 -24.283 -0.028 (0) + FeHSO4+ 1.981e-17 1.856e-17 -16.703 -16.731 -0.028 (0) + Fe(HS)2 5.026e-18 5.030e-18 -17.299 -17.298 0.000 (0) + Fe(HS)3- 5.563e-25 5.211e-25 -24.255 -24.283 -0.028 (0) Fe(3) 3.302e-14 Fe(OH)3 2.752e-14 2.754e-14 -13.560 -13.560 0.000 (0) - Fe(OH)4- 3.962e-15 3.718e-15 -14.402 -14.430 -0.028 (0) - Fe(OH)2+ 1.539e-15 1.444e-15 -14.813 -14.840 -0.028 (0) - FeOH+2 3.810e-20 2.947e-20 -19.419 -19.531 -0.112 (0) - FeSO4+ 1.359e-25 1.274e-25 -24.867 -24.895 -0.028 (0) - Fe+3 5.288e-26 3.084e-26 -25.277 -25.511 -0.234 (0) - Fe(SO4)2- 1.121e-27 1.050e-27 -26.950 -26.979 -0.028 (0) - FeCl+2 5.638e-28 4.361e-28 -27.249 -27.360 -0.112 (0) - FeCl2+ 9.725e-31 9.120e-31 -30.012 -30.040 -0.028 (0) - FeHSO4+2 2.993e-33 2.305e-33 -32.524 -32.637 -0.113 (0) - FeCl3 4.267e-35 4.270e-35 -34.370 -34.370 0.000 (0) - Fe2(OH)2+4 6.643e-38 2.338e-38 -37.178 -37.631 -0.454 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -49.443 -50.152 -0.709 (0) + Fe(OH)4- 3.962e-15 3.717e-15 -14.402 -14.430 -0.028 (0) + Fe(OH)2+ 1.540e-15 1.445e-15 -14.813 -14.840 -0.028 (0) + FeOH+2 3.811e-20 2.948e-20 -19.419 -19.531 -0.112 (0) + FeSO4+ 1.360e-25 1.275e-25 -24.867 -24.894 -0.028 (0) + Fe+3 5.289e-26 3.085e-26 -25.277 -25.511 -0.234 (0) + Fe(SO4)2- 1.122e-27 1.051e-27 -26.950 -26.978 -0.028 (0) + FeCl+2 5.639e-28 4.362e-28 -27.249 -27.360 -0.112 (0) + FeCl2+ 9.728e-31 9.123e-31 -30.012 -30.040 -0.028 (0) + FeHSO4+2 2.995e-33 2.307e-33 -32.524 -32.637 -0.113 (0) + FeCl3 4.268e-35 4.272e-35 -34.370 -34.369 0.000 (0) + Fe2(OH)2+4 6.646e-38 2.339e-38 -37.177 -37.631 -0.454 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -49.443 -50.151 -0.709 (0) H(0) 2.406e-11 H2 1.203e-11 1.204e-11 -10.920 -10.919 0.000 28.61 Na 5.000e-04 - Na+ 4.988e-04 4.676e-04 -3.302 -3.330 -0.028 -1.44 - NaSO4- 9.412e-07 8.831e-07 -6.026 -6.054 -0.028 13.98 - NaHCO3 1.861e-07 1.863e-07 -6.730 -6.730 0.000 1.80 - NaCO3- 4.570e-08 4.282e-08 -7.340 -7.368 -0.028 -0.99 - NaOH 7.000e-20 7.005e-20 -19.155 -19.155 0.000 (0) + Na+ 4.990e-04 4.678e-04 -3.302 -3.330 -0.028 -1.44 + NaSO4- 7.392e-07 6.889e-07 -6.131 -6.162 -0.031 14.65 + NaHCO3 2.211e-07 2.215e-07 -6.655 -6.655 0.001 28.00 + NaOH 7.002e-20 7.008e-20 -19.155 -19.154 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -70.542 -70.541 0.000 30.40 S(-2) 1.073e-09 - HS- 1.017e-09 9.516e-10 -8.993 -9.022 -0.029 20.63 - H2S 5.616e-11 5.621e-11 -10.251 -10.250 0.000 37.16 + HS- 1.016e-09 9.515e-10 -8.993 -9.022 -0.029 20.63 + H2S 5.616e-11 5.621e-11 -10.251 -10.250 0.000 36.27 S-2 2.199e-14 1.701e-14 -13.658 -13.769 -0.112 (0) - Fe(HS)2 5.027e-18 5.031e-18 -17.299 -17.298 0.000 (0) - Fe(HS)3- 5.565e-25 5.213e-25 -24.255 -24.283 -0.028 (0) + Fe(HS)2 5.026e-18 5.030e-18 -17.299 -17.298 0.000 (0) + (H2S)2 1.663e-22 1.665e-22 -21.779 -21.779 0.000 30.09 + Fe(HS)3- 5.563e-25 5.211e-25 -24.255 -24.283 -0.028 (0) S(6) 5.333e-04 - SO4-2 4.873e-04 3.768e-04 -3.312 -3.424 -0.112 14.62 - CaSO4 4.510e-05 4.514e-05 -4.346 -4.345 0.000 7.50 - NaSO4- 9.412e-07 8.831e-07 -6.026 -6.054 -0.028 13.98 - FeSO4 4.173e-10 4.177e-10 -9.380 -9.379 0.000 18.97 - HSO4- 2.642e-10 2.475e-10 -9.578 -9.606 -0.028 40.30 - CaHSO4+ 2.140e-12 2.005e-12 -11.670 -11.698 -0.028 (0) - FeHSO4+ 1.980e-17 1.855e-17 -16.703 -16.732 -0.028 (0) - FeSO4+ 1.359e-25 1.274e-25 -24.867 -24.895 -0.028 (0) - Fe(SO4)2- 1.121e-27 1.050e-27 -26.950 -26.979 -0.028 (0) - FeHSO4+2 2.993e-33 2.305e-33 -32.524 -32.637 -0.113 (0) + SO4-2 4.875e-04 3.769e-04 -3.312 -3.424 -0.112 14.90 + CaSO4 4.511e-05 4.515e-05 -4.346 -4.345 0.000 7.50 + NaSO4- 7.392e-07 6.889e-07 -6.131 -6.162 -0.031 14.65 + FeSO4 4.176e-10 4.179e-10 -9.379 -9.379 0.000 18.97 + HSO4- 2.643e-10 2.476e-10 -9.578 -9.606 -0.028 40.30 + CaHSO4+ 2.141e-12 2.005e-12 -11.669 -11.698 -0.028 (0) + FeHSO4+ 1.981e-17 1.856e-17 -16.703 -16.731 -0.028 (0) + FeSO4+ 1.360e-25 1.275e-25 -24.867 -24.894 -0.028 (0) + Fe(SO4)2- 1.122e-27 1.051e-27 -26.950 -26.978 -0.028 (0) + FeHSO4+2 2.995e-33 2.307e-33 -32.524 -32.637 -0.113 (0) ------------------------------Saturation indices------------------------------- @@ -435,19 +437,21 @@ S(6) 5.333e-04 CO2(g) -3.50 -4.97 -1.47 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 + Goethite -0.00 -1.00 -1.00 FeOOH Gypsum -2.01 -6.60 -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 + H2S(g) -9.26 -17.19 -7.94 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 -9.42 -11.63 -2.21 FeSO4:7H2O + Mirabilite -8.84 -10.08 -1.24 Na2SO4:10H2O O2(g) -67.65 -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 + Thenardite -9.78 -10.08 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -483,7 +487,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.396e-03 Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.936e-03 Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03 Gypsum -1.05 -5.63 -4.58 0.000e+00 0 0.000e+00 -Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 +Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 -----------------------------Solution composition------------------------------ @@ -500,16 +504,17 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 pH = 7.980 Charge balance pe = -3.966 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 863 - Density (g/cm³) = 0.99755 + Specific Conductance (µS/cm, 25°C) = 863 + Density (g/cm³) = 0.99755 Volume (L) = 1.00300 + Viscosity (mPa s) = 0.89264 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.225e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.387e-04 + Total alkalinity (eq/kg) = 5.386e-04 Total CO2 (mol/kg) = 5.395e-04 - Temperature (°C) = 25.00 - Electrical balance (eq) = -1.150e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.151e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110111e+02 @@ -518,90 +523,90 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.083e-06 9.655e-07 -5.965 -6.015 -0.050 -4.02 + OH- 1.083e-06 9.654e-07 -5.965 -6.015 -0.050 -4.02 H+ 1.156e-08 1.048e-08 -7.937 -7.980 -0.043 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 -C(-4) 2.070e-13 - CH4 2.070e-13 2.076e-13 -12.684 -12.683 0.001 35.46 +C(-4) 2.067e-13 + CH4 2.067e-13 2.073e-13 -12.685 -12.683 0.001 35.46 C(4) 5.395e-04 - HCO3- 5.089e-04 4.565e-04 -3.293 -3.341 -0.047 24.78 - CO2 1.073e-05 1.076e-05 -4.969 -4.968 0.001 34.43 - CaHCO3+ 1.051e-05 9.446e-06 -4.978 -5.025 -0.046 9.73 - CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001 -14.60 - CO3-2 3.154e-06 2.043e-06 -5.501 -5.690 -0.189 -4.97 - NaHCO3 5.686e-07 5.702e-07 -6.245 -6.244 0.001 1.80 - NaCO3- 9.455e-08 8.448e-08 -7.024 -7.073 -0.049 -0.90 + HCO3- 5.089e-04 4.565e-04 -3.293 -3.341 -0.047 24.67 + CO2 1.074e-05 1.076e-05 -4.969 -4.968 0.001 34.43 + CaHCO3+ 1.051e-05 9.443e-06 -4.979 -5.025 -0.046 9.73 + CaCO3 5.547e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 + CO3-2 3.154e-06 2.042e-06 -5.501 -5.690 -0.189 -3.73 + NaHCO3 6.745e-07 6.789e-07 -6.171 -6.168 0.003 28.00 FeHCO3+ 5.705e-10 5.097e-10 -9.244 -9.293 -0.049 (0) - FeCO3 5.455e-10 5.471e-10 -9.263 -9.262 0.001 (0) + FeCO3 5.454e-10 5.470e-10 -9.263 -9.262 0.001 (0) (CO2)2 2.119e-12 2.125e-12 -11.674 -11.673 0.001 68.87 Ca 2.936e-03 - Ca+2 2.506e-03 1.622e-03 -2.601 -2.790 -0.189 -17.90 - CaSO4 4.136e-04 4.147e-04 -3.383 -3.382 0.001 7.50 - CaHCO3+ 1.051e-05 9.446e-06 -4.978 -5.025 -0.046 9.73 - CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001 -14.60 - CaOH+ 2.874e-08 2.567e-08 -7.542 -7.591 -0.049 (0) - CaHSO4+ 3.198e-11 2.858e-11 -10.495 -10.544 -0.049 (0) + Ca+2 2.506e-03 1.621e-03 -2.601 -2.790 -0.189 -17.90 + CaSO4 4.140e-04 4.152e-04 -3.383 -3.382 0.001 7.50 + CaHCO3+ 1.051e-05 9.443e-06 -4.979 -5.025 -0.046 9.73 + CaCO3 5.547e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 + CaOH+ 2.873e-08 2.567e-08 -7.542 -7.591 -0.049 (0) + CaHSO4+ 3.202e-11 2.861e-11 -10.495 -10.544 -0.049 (0) Cl 2.500e-03 Cl- 2.500e-03 2.230e-03 -2.602 -2.652 -0.050 18.15 - FeCl+ 3.847e-11 3.437e-11 -10.415 -10.464 -0.049 (0) + FeCl+ 3.846e-11 3.436e-11 -10.415 -10.464 -0.049 (0) + HCl 7.956e-12 8.052e-12 -11.099 -11.094 0.005 (0) FeCl+2 1.205e-26 7.758e-27 -25.919 -26.110 -0.191 (0) - FeCl2+ 8.626e-29 7.727e-29 -28.064 -28.112 -0.048 (0) + FeCl2+ 8.626e-29 7.728e-29 -28.064 -28.112 -0.048 (0) FeCl3 1.718e-32 1.723e-32 -31.765 -31.764 0.001 (0) Fe(2) 2.149e-08 - Fe+2 1.711e-08 1.117e-08 -7.767 -7.952 -0.185 -21.90 - FeSO4 2.847e-09 2.855e-09 -8.546 -8.544 0.001 18.97 + Fe+2 1.711e-08 1.116e-08 -7.767 -7.952 -0.185 -21.90 + FeSO4 2.851e-09 2.859e-09 -8.545 -8.544 0.001 18.97 FeHCO3+ 5.705e-10 5.097e-10 -9.244 -9.293 -0.049 (0) - FeCO3 5.455e-10 5.471e-10 -9.263 -9.262 0.001 (0) - FeOH+ 3.760e-10 3.368e-10 -9.425 -9.473 -0.048 (0) - FeCl+ 3.847e-11 3.437e-11 -10.415 -10.464 -0.049 (0) - Fe(OH)2 2.727e-13 2.734e-13 -12.564 -12.563 0.001 (0) - Fe(OH)3- 1.082e-15 9.691e-16 -14.966 -15.014 -0.048 (0) - FeHSO4+ 2.202e-16 1.967e-16 -15.657 -15.706 -0.049 (0) - Fe(HS)2 2.776e-18 2.784e-18 -17.557 -17.555 0.001 (0) - Fe(HS)3- 1.795e-25 1.604e-25 -24.746 -24.795 -0.049 (0) + FeCO3 5.454e-10 5.470e-10 -9.263 -9.262 0.001 (0) + FeOH+ 3.759e-10 3.367e-10 -9.425 -9.473 -0.048 (0) + FeCl+ 3.846e-11 3.436e-11 -10.415 -10.464 -0.049 (0) + Fe(OH)2 2.726e-13 2.734e-13 -12.564 -12.563 0.001 (0) + Fe(OH)3- 1.082e-15 9.689e-16 -14.966 -15.014 -0.048 (0) + FeHSO4+ 2.205e-16 1.970e-16 -15.657 -15.706 -0.049 (0) + Fe(HS)2 2.775e-18 2.783e-18 -17.557 -17.555 0.001 (0) + Fe(HS)3- 1.794e-25 1.603e-25 -24.746 -24.795 -0.049 (0) Fe(3) 3.263e-14 Fe(OH)3 2.746e-14 2.754e-14 -13.561 -13.560 0.001 (0) - Fe(OH)4- 2.671e-15 2.396e-15 -14.573 -14.621 -0.047 (0) + Fe(OH)4- 2.670e-15 2.396e-15 -14.573 -14.621 -0.047 (0) Fe(OH)2+ 2.498e-15 2.241e-15 -14.602 -14.650 -0.047 (0) FeOH+2 1.102e-19 7.095e-20 -18.958 -19.149 -0.191 (0) - FeSO4+ 2.028e-24 1.817e-24 -23.693 -23.741 -0.048 (0) - Fe+3 2.781e-25 1.152e-25 -24.556 -24.939 -0.383 (0) - Fe(SO4)2- 6.397e-26 5.715e-26 -25.194 -25.243 -0.049 (0) + FeSO4+ 2.031e-24 1.819e-24 -23.692 -23.740 -0.048 (0) + Fe+3 2.782e-25 1.152e-25 -24.556 -24.939 -0.383 (0) + Fe(SO4)2- 6.414e-26 5.731e-26 -25.193 -25.242 -0.049 (0) FeCl+2 1.205e-26 7.758e-27 -25.919 -26.110 -0.191 (0) - FeCl2+ 8.626e-29 7.727e-29 -28.064 -28.112 -0.048 (0) - FeHSO4+2 8.003e-32 5.099e-32 -31.097 -31.293 -0.196 (0) + FeCl2+ 8.626e-29 7.728e-29 -28.064 -28.112 -0.048 (0) + FeHSO4+2 8.015e-32 5.106e-32 -31.096 -31.292 -0.196 (0) FeCl3 1.718e-32 1.723e-32 -31.765 -31.764 0.001 (0) - Fe2(OH)2+4 8.224e-37 1.355e-37 -36.085 -36.868 -0.783 (0) + Fe2(OH)2+4 8.227e-37 1.355e-37 -36.085 -36.868 -0.783 (0) Fe3(OH)4+5 0.000e+00 0.000e+00 -47.974 -49.198 -1.224 (0) H(0) 1.329e-11 - H2 6.645e-12 6.664e-12 -11.178 -11.176 0.001 28.61 + H2 6.643e-12 6.661e-12 -11.178 -11.176 0.001 28.61 Na 2.500e-03 - Na+ 2.482e-03 2.221e-03 -2.605 -2.653 -0.048 -1.36 - NaSO4- 1.785e-05 1.601e-05 -4.748 -4.796 -0.047 14.42 - NaHCO3 5.686e-07 5.702e-07 -6.245 -6.244 0.001 1.80 - NaCO3- 9.455e-08 8.448e-08 -7.024 -7.073 -0.049 -0.90 - NaOH 2.138e-19 2.144e-19 -18.670 -18.669 0.001 (0) + Na+ 2.485e-03 2.224e-03 -2.605 -2.653 -0.048 -1.36 + NaSO4- 1.425e-05 1.251e-05 -4.846 -4.903 -0.056 14.91 + NaHCO3 6.745e-07 6.789e-07 -6.171 -6.168 0.003 28.00 + NaOH 2.141e-19 2.147e-19 -18.669 -18.668 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -70.029 -70.028 0.001 30.40 + O2 0.000e+00 0.000e+00 -70.029 -70.027 0.001 30.40 S(-2) 6.419e-10 - HS- 5.936e-10 5.290e-10 -9.227 -9.277 -0.050 20.68 - H2S 4.834e-11 4.848e-11 -10.316 -10.314 0.001 37.16 - S-2 9.463e-15 6.095e-15 -14.024 -14.215 -0.191 (0) - Fe(HS)2 2.776e-18 2.784e-18 -17.557 -17.555 0.001 (0) - Fe(HS)3- 1.795e-25 1.604e-25 -24.746 -24.795 -0.049 (0) + HS- 5.935e-10 5.289e-10 -9.227 -9.277 -0.050 20.68 + H2S 4.834e-11 4.847e-11 -10.316 -10.315 0.001 36.27 + S-2 9.463e-15 6.094e-15 -14.024 -14.215 -0.191 (0) + Fe(HS)2 2.775e-18 2.783e-18 -17.557 -17.555 0.001 (0) + (H2S)2 1.235e-22 1.238e-22 -21.908 -21.907 0.001 30.09 + Fe(HS)3- 1.794e-25 1.603e-25 -24.746 -24.795 -0.049 (0) S(6) 2.667e-03 - SO4-2 2.235e-03 1.438e-03 -2.651 -2.842 -0.192 14.81 - CaSO4 4.136e-04 4.147e-04 -3.383 -3.382 0.001 7.50 - NaSO4- 1.785e-05 1.601e-05 -4.748 -4.796 -0.047 14.42 - FeSO4 2.847e-09 2.855e-09 -8.546 -8.544 0.001 18.97 - HSO4- 1.640e-09 1.466e-09 -8.785 -8.834 -0.049 40.35 - CaHSO4+ 3.198e-11 2.858e-11 -10.495 -10.544 -0.049 (0) - FeHSO4+ 2.202e-16 1.967e-16 -15.657 -15.706 -0.049 (0) - FeSO4+ 2.028e-24 1.817e-24 -23.693 -23.741 -0.048 (0) - Fe(SO4)2- 6.397e-26 5.715e-26 -25.194 -25.243 -0.049 (0) - FeHSO4+2 8.003e-32 5.099e-32 -31.097 -31.293 -0.196 (0) + SO4-2 2.238e-03 1.440e-03 -2.650 -2.842 -0.192 15.09 + CaSO4 4.140e-04 4.152e-04 -3.383 -3.382 0.001 7.50 + NaSO4- 1.425e-05 1.251e-05 -4.846 -4.903 -0.056 14.91 + FeSO4 2.851e-09 2.859e-09 -8.545 -8.544 0.001 18.97 + HSO4- 1.643e-09 1.467e-09 -8.784 -8.833 -0.049 40.35 + CaHSO4+ 3.202e-11 2.861e-11 -10.495 -10.544 -0.049 (0) + FeHSO4+ 2.205e-16 1.970e-16 -15.657 -15.706 -0.049 (0) + FeSO4+ 2.031e-24 1.819e-24 -23.692 -23.740 -0.048 (0) + Fe(SO4)2- 6.414e-26 5.731e-26 -25.193 -25.242 -0.049 (0) + FeHSO4+2 8.015e-32 5.106e-32 -31.096 -31.292 -0.196 (0) ------------------------------Saturation indices------------------------------- @@ -618,15 +623,17 @@ S(6) 2.667e-03 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 + H2S(g) -9.32 -17.26 -7.94 H2S + Halite -6.87 -5.30 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.60 -9.25 -4.65 FeS Melanterite -8.59 -10.79 -2.21 FeSO4:7H2O - O2(g) -67.14 -70.03 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 + Mirabilite -6.91 -8.15 -1.24 Na2SO4:10H2O + O2(g) -67.13 -70.03 -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 + Thenardite -7.85 -8.15 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -668,7 +675,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 Elements Molality Moles - C 4.510e-04 4.510e-04 + C 4.511e-04 4.511e-04 Ca 5.558e-03 5.558e-03 Cl 5.000e-03 5.000e-03 Fe 3.488e-08 3.488e-08 @@ -679,15 +686,16 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 pH = 7.881 Charge balance pe = -3.812 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1562 - Density (g/cm³) = 0.99801 + Specific Conductance (µS/cm, 25°C) = 1564 + Density (g/cm³) = 0.99801 Volume (L) = 1.00303 + Viscosity (mPa s) = 0.89416 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.254e-02 + Ionic strength (mol/kgw) = 2.256e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.491e-04 - Total CO2 (mol/kg) = 4.510e-04 - Temperature (°C) = 25.00 + Total CO2 (mol/kg) = 4.511e-04 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 @@ -697,90 +705,90 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 8.937e-07 7.689e-07 -6.049 -6.114 -0.065 -3.97 + OH- 8.939e-07 7.690e-07 -6.049 -6.114 -0.065 -3.97 H+ 1.487e-08 1.316e-08 -7.828 -7.881 -0.053 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 -C(-4) 7.425e-14 - CH4 7.425e-14 7.463e-14 -13.129 -13.127 0.002 35.46 -C(4) 4.510e-04 - HCO3- 4.179e-04 3.636e-04 -3.379 -3.439 -0.060 24.84 - CaHCO3+ 1.359e-05 1.186e-05 -4.867 -4.926 -0.059 9.76 - CO2 1.070e-05 1.076e-05 -4.970 -4.968 0.002 34.43 - CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002 -14.60 - CO3-2 2.262e-06 1.296e-06 -5.646 -5.887 -0.242 -4.81 - NaHCO3 8.714e-07 8.760e-07 -6.060 -6.058 0.002 1.80 - NaCO3- 1.196e-07 1.034e-07 -6.922 -6.986 -0.063 -0.82 - FeHCO3+ 6.513e-10 5.632e-10 -9.186 -9.249 -0.063 (0) - FeCO3 4.790e-10 4.815e-10 -9.320 -9.317 0.002 (0) +C(-4) 7.410e-14 + CH4 7.410e-14 7.448e-14 -13.130 -13.128 0.002 35.46 +C(4) 4.511e-04 + HCO3- 4.180e-04 3.636e-04 -3.379 -3.439 -0.060 24.74 + CaHCO3+ 1.358e-05 1.185e-05 -4.867 -4.926 -0.059 9.76 + CO2 1.072e-05 1.076e-05 -4.970 -4.968 0.001 34.43 + CaCO3 5.534e-06 5.563e-06 -5.257 -5.255 0.002 -14.60 + CO3-2 2.263e-06 1.296e-06 -5.645 -5.887 -0.242 -3.56 + NaHCO3 1.031e-06 1.044e-06 -5.987 -5.981 0.005 28.00 + FeHCO3+ 6.511e-10 5.630e-10 -9.186 -9.250 -0.063 (0) + FeCO3 4.789e-10 4.814e-10 -9.320 -9.318 0.002 (0) (CO2)2 2.114e-12 2.125e-12 -11.675 -11.673 0.002 68.87 Ca 5.558e-03 - Ca+2 4.463e-03 2.556e-03 -2.350 -2.592 -0.242 -17.79 - CaSO4 1.076e-03 1.082e-03 -2.968 -2.966 0.002 7.50 - CaHCO3+ 1.359e-05 1.186e-05 -4.867 -4.926 -0.059 9.76 - CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002 -14.60 - CaOH+ 3.727e-08 3.223e-08 -7.429 -7.492 -0.063 (0) - CaHSO4+ 1.082e-10 9.356e-11 -9.966 -10.029 -0.063 (0) + Ca+2 4.461e-03 2.555e-03 -2.351 -2.593 -0.242 -17.79 + CaSO4 1.078e-03 1.083e-03 -2.967 -2.965 0.002 7.50 + CaHCO3+ 1.358e-05 1.185e-05 -4.867 -4.926 -0.059 9.76 + CaCO3 5.534e-06 5.563e-06 -5.257 -5.255 0.002 -14.60 + CaOH+ 3.726e-08 3.222e-08 -7.429 -7.492 -0.063 (0) + CaHSO4+ 1.084e-10 9.369e-11 -9.965 -10.028 -0.063 (0) Cl 5.000e-03 Cl- 5.000e-03 4.309e-03 -2.301 -2.366 -0.065 18.19 - FeCl+ 1.066e-10 9.214e-11 -9.972 -10.036 -0.063 (0) - FeCl+2 5.224e-26 2.967e-26 -25.282 -25.528 -0.246 (0) - FeCl2+ 6.579e-28 5.711e-28 -27.182 -27.243 -0.061 (0) - FeCl3 2.448e-31 2.461e-31 -30.611 -30.609 0.002 (0) + FeCl+ 1.065e-10 9.209e-11 -9.973 -10.036 -0.063 (0) + HCl 1.910e-11 1.953e-11 -10.719 -10.709 0.010 (0) + FeCl+2 5.223e-26 2.966e-26 -25.282 -25.528 -0.246 (0) + FeCl2+ 6.577e-28 5.709e-28 -27.182 -27.243 -0.061 (0) + FeCl3 2.447e-31 2.460e-31 -30.611 -30.609 0.002 (0) Fe(2) 3.488e-08 - Fe+2 2.669e-08 1.549e-08 -7.574 -7.810 -0.236 -21.80 - FeSO4 6.520e-09 6.554e-09 -8.186 -8.183 0.002 18.97 - FeHCO3+ 6.513e-10 5.632e-10 -9.186 -9.249 -0.063 (0) - FeCO3 4.790e-10 4.815e-10 -9.320 -9.317 0.002 (0) - FeOH+ 4.286e-10 3.721e-10 -9.368 -9.429 -0.061 (0) - FeCl+ 1.066e-10 9.214e-11 -9.972 -10.036 -0.063 (0) - Fe(OH)2 2.394e-13 2.406e-13 -12.621 -12.619 0.002 (0) - Fe(OH)3- 7.823e-16 6.791e-16 -15.107 -15.168 -0.061 (0) - FeHSO4+ 6.556e-16 5.669e-16 -15.183 -15.247 -0.063 (0) - Fe(HS)2 2.145e-18 2.156e-18 -17.669 -17.666 0.002 (0) - Fe(HS)3- 1.073e-25 9.278e-26 -24.969 -25.033 -0.063 (0) + Fe+2 2.668e-08 1.548e-08 -7.574 -7.810 -0.236 -21.80 + FeSO4 6.531e-09 6.565e-09 -8.185 -8.183 0.002 18.97 + FeHCO3+ 6.511e-10 5.630e-10 -9.186 -9.250 -0.063 (0) + FeCO3 4.789e-10 4.814e-10 -9.320 -9.318 0.002 (0) + FeOH+ 4.285e-10 3.720e-10 -9.368 -9.429 -0.061 (0) + FeCl+ 1.065e-10 9.209e-11 -9.973 -10.036 -0.063 (0) + Fe(OH)2 2.393e-13 2.406e-13 -12.621 -12.619 0.002 (0) + Fe(OH)3- 7.823e-16 6.790e-16 -15.107 -15.168 -0.061 (0) + FeHSO4+ 6.566e-16 5.677e-16 -15.183 -15.246 -0.063 (0) + Fe(HS)2 2.144e-18 2.155e-18 -17.669 -17.667 0.002 (0) + Fe(HS)3- 1.072e-25 9.273e-26 -24.970 -25.033 -0.063 (0) Fe(3) 3.282e-14 Fe(OH)3 2.739e-14 2.753e-14 -13.562 -13.560 0.002 (0) - Fe(OH)2+ 3.234e-15 2.813e-15 -14.490 -14.551 -0.060 (0) - Fe(OH)4- 2.193e-15 1.908e-15 -14.659 -14.720 -0.060 (0) - FeOH+2 1.969e-19 1.118e-19 -18.706 -18.951 -0.246 (0) - FeSO4+ 6.852e-24 5.948e-24 -23.164 -23.226 -0.061 (0) - Fe+3 6.843e-25 2.280e-25 -24.165 -24.642 -0.477 (0) - Fe(SO4)2- 3.581e-25 3.097e-25 -24.446 -24.509 -0.063 (0) - FeCl+2 5.224e-26 2.967e-26 -25.282 -25.528 -0.246 (0) - FeCl2+ 6.579e-28 5.711e-28 -27.182 -27.243 -0.061 (0) - FeHSO4+2 3.749e-31 2.096e-31 -30.426 -30.679 -0.253 (0) - FeCl3 2.448e-31 2.461e-31 -30.611 -30.609 0.002 (0) - Fe2(OH)2+4 3.445e-36 3.366e-37 -35.463 -36.473 -1.010 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -47.125 -48.704 -1.578 (0) -H(0) 1.027e-11 - H2 5.133e-12 5.160e-12 -11.290 -11.287 0.002 28.61 + Fe(OH)2+ 3.233e-15 2.813e-15 -14.490 -14.551 -0.060 (0) + Fe(OH)4- 2.193e-15 1.908e-15 -14.659 -14.719 -0.060 (0) + FeOH+2 1.969e-19 1.118e-19 -18.706 -18.952 -0.246 (0) + FeSO4+ 6.864e-24 5.959e-24 -23.163 -23.225 -0.061 (0) + Fe+3 6.842e-25 2.279e-25 -24.165 -24.642 -0.477 (0) + Fe(SO4)2- 3.595e-25 3.109e-25 -24.444 -24.507 -0.063 (0) + FeCl+2 5.223e-26 2.966e-26 -25.282 -25.528 -0.246 (0) + FeCl2+ 6.577e-28 5.709e-28 -27.182 -27.243 -0.061 (0) + FeHSO4+2 3.756e-31 2.099e-31 -30.425 -30.678 -0.253 (0) + FeCl3 2.447e-31 2.460e-31 -30.611 -30.609 0.002 (0) + Fe2(OH)2+4 3.446e-36 3.365e-37 -35.463 -36.473 -1.010 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -47.125 -48.704 -1.579 (0) +H(0) 1.026e-11 + H2 5.130e-12 5.157e-12 -11.290 -11.288 0.002 28.61 Na 5.000e-03 - Na+ 4.940e-03 4.284e-03 -2.306 -2.368 -0.062 -1.31 - NaSO4- 5.873e-05 5.109e-05 -4.231 -4.292 -0.060 14.77 - NaHCO3 8.714e-07 8.760e-07 -6.060 -6.058 0.002 1.80 - NaCO3- 1.196e-07 1.034e-07 -6.922 -6.986 -0.063 -0.82 - NaOH 3.277e-19 3.294e-19 -18.484 -18.482 0.002 (0) + Na+ 4.951e-03 4.293e-03 -2.305 -2.367 -0.062 -1.31 + NaSO4- 4.771e-05 3.999e-05 -4.321 -4.398 -0.077 15.13 + NaHCO3 1.031e-06 1.044e-06 -5.987 -5.981 0.005 28.00 + NaOH 3.285e-19 3.302e-19 -18.484 -18.481 0.002 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -69.808 -69.806 0.002 30.40 + O2 0.000e+00 0.000e+00 -69.807 -69.805 0.002 30.40 S(-2) 5.046e-10 HS- 4.593e-10 3.952e-10 -9.338 -9.403 -0.065 20.71 - H2S 4.523e-11 4.547e-11 -10.345 -10.342 0.002 37.16 - S-2 6.387e-15 3.627e-15 -14.195 -14.440 -0.246 (0) - Fe(HS)2 2.145e-18 2.156e-18 -17.669 -17.666 0.002 (0) - Fe(HS)3- 1.073e-25 9.278e-26 -24.969 -25.033 -0.063 (0) + H2S 4.522e-11 4.546e-11 -10.345 -10.342 0.002 36.27 + S-2 6.389e-15 3.628e-15 -14.195 -14.440 -0.246 (0) + Fe(HS)2 2.144e-18 2.155e-18 -17.669 -17.667 0.002 (0) + (H2S)2 1.083e-22 1.089e-22 -21.965 -21.963 0.002 30.09 + Fe(HS)3- 1.072e-25 9.273e-26 -24.970 -25.033 -0.063 (0) S(6) 5.333e-03 - SO4-2 4.199e-03 2.380e-03 -2.377 -2.624 -0.247 14.96 - CaSO4 1.076e-03 1.082e-03 -2.968 -2.966 0.002 7.50 - NaSO4- 5.873e-05 5.109e-05 -4.231 -4.292 -0.060 14.77 - FeSO4 6.520e-09 6.554e-09 -8.186 -8.183 0.002 18.97 - HSO4- 3.520e-09 3.044e-09 -8.453 -8.517 -0.063 40.39 - CaHSO4+ 1.082e-10 9.356e-11 -9.966 -10.029 -0.063 (0) - FeHSO4+ 6.556e-16 5.669e-16 -15.183 -15.247 -0.063 (0) - FeSO4+ 6.852e-24 5.948e-24 -23.164 -23.226 -0.061 (0) - Fe(SO4)2- 3.581e-25 3.097e-25 -24.446 -24.509 -0.063 (0) - FeHSO4+2 3.749e-31 2.096e-31 -30.426 -30.679 -0.253 (0) + SO4-2 4.208e-03 2.384e-03 -2.376 -2.623 -0.247 15.24 + CaSO4 1.078e-03 1.083e-03 -2.967 -2.965 0.002 7.50 + NaSO4- 4.771e-05 3.999e-05 -4.321 -4.398 -0.077 15.13 + FeSO4 6.531e-09 6.565e-09 -8.185 -8.183 0.002 18.97 + HSO4- 3.528e-09 3.050e-09 -8.453 -8.516 -0.063 40.39 + CaHSO4+ 1.084e-10 9.369e-11 -9.965 -10.028 -0.063 (0) + FeHSO4+ 6.566e-16 5.677e-16 -15.183 -15.246 -0.063 (0) + FeSO4+ 6.864e-24 5.959e-24 -23.163 -23.225 -0.061 (0) + Fe(SO4)2- 3.595e-25 3.109e-25 -24.444 -24.507 -0.063 (0) + FeHSO4+2 3.756e-31 2.099e-31 -30.425 -30.678 -0.253 (0) ------------------------------Saturation indices------------------------------- @@ -797,15 +805,17 @@ S(6) 5.333e-03 Gypsum -0.63 -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 + H2S(g) -9.35 -17.28 -7.94 H2S Halite -6.30 -4.73 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.68 -9.33 -4.65 FeS - Melanterite -8.23 -10.43 -2.21 FeSO4:7H2O + Melanterite -8.22 -10.43 -2.21 FeSO4:7H2O + Mirabilite -6.12 -7.36 -1.24 Na2SO4:10H2O O2(g) -66.91 -69.81 -2.89 O2 Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.81 -13.70 -10.89 FeCO3 Sulfur -7.09 -2.20 4.88 S + Thenardite -7.06 -7.36 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -841,16 +851,16 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.002e+01 1.582e-02 Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.617e-02 Goethite 0.00 -1.00 -1.00 1.000e+01 1.001e+01 8.000e-03 Gypsum -0.01 -4.59 -4.58 0.000e+00 0 0.000e+00 -Pyrite -0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 +Pyrite 0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.506e-04 3.506e-04 + C 3.509e-04 3.509e-04 Ca 1.618e-02 1.617e-02 Cl 1.500e-02 1.500e-02 - Fe 8.188e-08 8.187e-08 + Fe 8.187e-08 8.187e-08 Na 1.500e-02 1.500e-02 S 1.600e-02 1.600e-02 @@ -858,15 +868,16 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 pH = 7.725 Charge balance pe = -3.573 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 4056 - Density (g/cm³) = 0.99985 + Specific Conductance (µS/cm, 25°C) = 4079 + Density (g/cm³) = 0.99984 Volume (L) = 1.00316 + Viscosity (mPa s) = 0.89935 Activity of water = 0.999 - Ionic strength (mol/kgw) = 6.087e-02 + Ionic strength (mol/kgw) = 6.093e-02 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 3.478e-04 - Total CO2 (mol/kg) = 3.506e-04 - Temperature (°C) = 25.00 + Total CO2 (mol/kg) = 3.509e-04 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 @@ -876,96 +887,96 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 6.730e-07 5.370e-07 -6.172 -6.270 -0.098 -3.84 - H+ 2.226e-08 1.883e-08 -7.652 -7.725 -0.073 0.00 + OH- 6.733e-07 5.372e-07 -6.172 -6.270 -0.098 -3.84 + H+ 2.226e-08 1.882e-08 -7.653 -7.725 -0.073 0.00 H2O 5.551e+01 9.990e-01 1.744 -0.000 0.000 18.07 -C(-4) 1.593e-14 - CH4 1.593e-14 1.615e-14 -13.798 -13.792 0.006 35.46 -C(4) 3.506e-04 - HCO3- 3.106e-04 2.539e-04 -3.508 -3.595 -0.088 25.02 - CaHCO3+ 2.062e-05 1.697e-05 -4.686 -4.770 -0.085 9.81 - CO2 1.061e-05 1.076e-05 -4.974 -4.968 0.006 34.43 - CaCO3 5.487e-06 5.565e-06 -5.261 -5.255 0.006 -14.60 - NaHCO3 1.678e-06 1.701e-06 -5.775 -5.769 0.006 1.80 - CO3-2 1.416e-06 6.324e-07 -5.849 -6.199 -0.350 -4.43 - NaCO3- 1.733e-07 1.403e-07 -6.761 -6.853 -0.092 -0.55 - FeHCO3+ 8.222e-10 6.659e-10 -9.085 -9.177 -0.092 (0) - FeCO3 3.923e-10 3.978e-10 -9.406 -9.400 0.006 (0) +C(-4) 1.588e-14 + CH4 1.588e-14 1.611e-14 -13.799 -13.793 0.006 35.46 +C(4) 3.509e-04 + HCO3- 3.108e-04 2.540e-04 -3.508 -3.595 -0.088 24.93 + CaHCO3+ 2.061e-05 1.696e-05 -4.686 -4.771 -0.085 9.81 + CO2 1.066e-05 1.076e-05 -4.972 -4.968 0.004 34.43 + CaCO3 5.486e-06 5.563e-06 -5.261 -5.255 0.006 -14.60 + NaHCO3 1.966e-06 2.030e-06 -5.706 -5.692 0.014 28.00 + CO3-2 1.418e-06 6.329e-07 -5.848 -6.199 -0.350 -3.13 + FeHCO3+ 8.217e-10 6.654e-10 -9.085 -9.177 -0.092 (0) + FeCO3 3.922e-10 3.977e-10 -9.407 -9.400 0.006 (0) (CO2)2 2.096e-12 2.125e-12 -11.679 -11.673 0.006 68.87 Ca 1.618e-02 - Ca+2 1.168e-02 5.238e-03 -1.933 -2.281 -0.348 -17.57 - CaSO4 4.473e-03 4.536e-03 -2.349 -2.343 0.006 7.50 - CaHCO3+ 2.062e-05 1.697e-05 -4.686 -4.770 -0.085 9.81 - CaCO3 5.487e-06 5.565e-06 -5.261 -5.255 0.006 -14.60 - CaOH+ 5.695e-08 4.612e-08 -7.244 -7.336 -0.092 (0) - CaHSO4+ 6.933e-10 5.614e-10 -9.159 -9.251 -0.092 (0) + Ca+2 1.167e-02 5.232e-03 -1.933 -2.281 -0.348 -17.57 + CaSO4 4.483e-03 4.546e-03 -2.348 -2.342 0.006 7.50 + CaHCO3+ 2.061e-05 1.696e-05 -4.686 -4.771 -0.085 9.81 + CaCO3 5.486e-06 5.563e-06 -5.261 -5.255 0.006 -14.60 + CaOH+ 5.692e-08 4.609e-08 -7.245 -7.336 -0.092 (0) + CaHSO4+ 6.946e-10 5.625e-10 -9.158 -9.250 -0.092 (0) Cl 1.500e-02 Cl- 1.500e-02 1.202e-02 -1.824 -1.920 -0.096 18.27 - FeCl+ 5.373e-10 4.351e-10 -9.270 -9.361 -0.092 (0) - FeCl+2 5.539e-25 2.428e-25 -24.257 -24.615 -0.358 (0) - FeCl2+ 1.602e-26 1.304e-26 -25.795 -25.885 -0.090 (0) - FeCl3 1.546e-29 1.567e-29 -28.811 -28.805 0.006 (0) -Fe(2) 8.188e-08 - Fe+2 5.719e-08 2.622e-08 -7.243 -7.581 -0.339 -21.59 - FeSO4 2.239e-08 2.271e-08 -7.650 -7.644 0.006 18.97 - FeHCO3+ 8.222e-10 6.659e-10 -9.085 -9.177 -0.092 (0) - FeOH+ 5.407e-10 4.400e-10 -9.267 -9.357 -0.090 (0) - FeCl+ 5.373e-10 4.351e-10 -9.270 -9.361 -0.092 (0) - FeCO3 3.923e-10 3.978e-10 -9.406 -9.400 0.006 (0) - Fe(OH)2 1.959e-13 1.987e-13 -12.708 -12.702 0.006 (0) - FeHSO4+ 3.471e-15 2.811e-15 -14.460 -14.551 -0.092 (0) - Fe(OH)3- 4.813e-16 3.916e-16 -15.318 -15.407 -0.090 (0) - Fe(HS)2 1.450e-18 1.470e-18 -17.839 -17.833 0.006 (0) - Fe(HS)3- 4.957e-26 4.014e-26 -25.305 -25.396 -0.092 (0) -Fe(3) 3.369e-14 + FeCl+ 5.367e-10 4.346e-10 -9.270 -9.362 -0.092 (0) + HCl 7.342e-11 7.793e-11 -10.134 -10.108 0.026 (0) + FeCl+2 5.534e-25 2.425e-25 -24.257 -24.615 -0.358 (0) + FeCl2+ 1.600e-26 1.302e-26 -25.796 -25.885 -0.090 (0) + FeCl3 1.543e-29 1.565e-29 -28.812 -28.805 0.006 (0) +Fe(2) 8.187e-08 + Fe+2 5.714e-08 2.619e-08 -7.243 -7.582 -0.339 -21.59 + FeSO4 2.244e-08 2.276e-08 -7.649 -7.643 0.006 18.97 + FeHCO3+ 8.217e-10 6.654e-10 -9.085 -9.177 -0.092 (0) + FeOH+ 5.403e-10 4.396e-10 -9.267 -9.357 -0.090 (0) + FeCl+ 5.367e-10 4.346e-10 -9.270 -9.362 -0.092 (0) + FeCO3 3.922e-10 3.977e-10 -9.407 -9.400 0.006 (0) + Fe(OH)2 1.958e-13 1.986e-13 -12.708 -12.702 0.006 (0) + FeHSO4+ 3.477e-15 2.816e-15 -14.459 -14.550 -0.092 (0) + Fe(OH)3- 4.814e-16 3.917e-16 -15.318 -15.407 -0.090 (0) + Fe(HS)2 1.449e-18 1.469e-18 -17.839 -17.833 0.006 (0) + Fe(HS)3- 4.955e-26 4.013e-26 -25.305 -25.397 -0.092 (0) +Fe(3) 3.368e-14 Fe(OH)3 2.713e-14 2.752e-14 -13.567 -13.560 0.006 (0) - Fe(OH)2+ 4.924e-15 4.026e-15 -14.308 -14.395 -0.088 (0) - Fe(OH)4- 1.629e-15 1.331e-15 -14.788 -14.876 -0.088 (0) - FeOH+2 5.227e-19 2.291e-19 -18.282 -18.640 -0.358 (0) - FeSO4+ 4.390e-23 3.572e-23 -22.358 -22.447 -0.090 (0) - Fe(SO4)2- 4.699e-24 3.806e-24 -23.328 -23.420 -0.092 (0) - Fe+3 3.021e-24 6.689e-25 -23.520 -24.175 -0.655 (0) - FeCl+2 5.539e-25 2.428e-25 -24.257 -24.615 -0.358 (0) - FeCl2+ 1.602e-26 1.304e-26 -25.795 -25.885 -0.090 (0) - FeCl3 1.546e-29 1.567e-29 -28.811 -28.805 0.006 (0) - FeHSO4+2 4.188e-30 1.801e-30 -29.378 -29.744 -0.366 (0) - Fe2(OH)2+4 4.131e-35 1.413e-36 -34.384 -35.850 -1.466 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -45.635 -47.925 -2.290 (0) -H(0) 6.938e-12 - H2 3.469e-12 3.518e-12 -11.460 -11.454 0.006 28.61 + Fe(OH)2+ 4.923e-15 4.024e-15 -14.308 -14.395 -0.088 (0) + Fe(OH)4- 1.629e-15 1.332e-15 -14.788 -14.876 -0.088 (0) + FeOH+2 5.225e-19 2.290e-19 -18.282 -18.640 -0.358 (0) + FeSO4+ 4.399e-23 3.580e-23 -22.357 -22.446 -0.090 (0) + Fe(SO4)2- 4.726e-24 3.827e-24 -23.326 -23.417 -0.092 (0) + Fe+3 3.019e-24 6.681e-25 -23.520 -24.175 -0.655 (0) + FeCl+2 5.534e-25 2.425e-25 -24.257 -24.615 -0.358 (0) + FeCl2+ 1.600e-26 1.302e-26 -25.796 -25.885 -0.090 (0) + FeCl3 1.543e-29 1.565e-29 -28.812 -28.805 0.006 (0) + FeHSO4+2 4.196e-30 1.804e-30 -29.377 -29.744 -0.367 (0) + Fe2(OH)2+4 4.129e-35 1.411e-36 -34.384 -35.851 -1.466 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -45.635 -47.926 -2.291 (0) +H(0) 6.934e-12 + H2 3.467e-12 3.516e-12 -11.460 -11.454 0.006 28.61 Na 1.500e-02 - Na+ 1.464e-02 1.191e-02 -1.834 -1.924 -0.090 -1.18 - NaSO4- 3.557e-04 2.908e-04 -3.449 -3.536 -0.088 15.66 - NaHCO3 1.678e-06 1.701e-06 -5.775 -5.769 0.006 1.80 - NaCO3- 1.733e-07 1.403e-07 -6.761 -6.853 -0.092 -0.55 - NaOH 6.309e-19 6.398e-19 -18.200 -18.194 0.006 (0) + Na+ 1.469e-02 1.195e-02 -1.833 -1.922 -0.090 -1.18 + NaSO4- 3.049e-04 2.282e-04 -3.516 -3.642 -0.126 15.75 + NaHCO3 1.966e-06 2.030e-06 -5.706 -5.692 0.014 28.00 + NaOH 6.333e-19 6.423e-19 -18.198 -18.192 0.006 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -69.480 -69.473 0.006 30.40 -S(-2) 3.550e-10 - HS- 3.143e-10 2.508e-10 -9.503 -9.601 -0.098 20.81 - H2S 4.071e-11 4.129e-11 -10.390 -10.384 0.006 37.16 - S-2 3.670e-15 1.609e-15 -14.435 -14.794 -0.358 (0) - Fe(HS)2 1.450e-18 1.470e-18 -17.839 -17.833 0.006 (0) - Fe(HS)3- 4.957e-26 4.014e-26 -25.305 -25.396 -0.092 (0) + O2 0.000e+00 0.000e+00 -69.479 -69.473 0.006 30.40 +S(-2) 3.551e-10 + HS- 3.144e-10 2.509e-10 -9.503 -9.601 -0.098 20.81 + H2S 4.071e-11 4.128e-11 -10.390 -10.384 0.006 36.27 + S-2 3.673e-15 1.610e-15 -14.435 -14.793 -0.358 (0) + Fe(HS)2 1.449e-18 1.469e-18 -17.839 -17.833 0.006 (0) + (H2S)2 8.855e-23 8.980e-23 -22.053 -22.047 0.006 30.09 + Fe(HS)3- 4.955e-26 4.013e-26 -25.305 -25.397 -0.092 (0) S(6) 1.600e-02 - SO4-2 1.117e-02 4.870e-03 -1.952 -2.312 -0.361 15.32 - CaSO4 4.473e-03 4.536e-03 -2.349 -2.343 0.006 7.50 - NaSO4- 3.557e-04 2.908e-04 -3.449 -3.536 -0.088 15.66 - FeSO4 2.239e-08 2.271e-08 -7.650 -7.644 0.006 18.97 - HSO4- 1.101e-08 8.916e-09 -7.958 -8.050 -0.092 40.47 - CaHSO4+ 6.933e-10 5.614e-10 -9.159 -9.251 -0.092 (0) - FeHSO4+ 3.471e-15 2.811e-15 -14.460 -14.551 -0.092 (0) - FeSO4+ 4.390e-23 3.572e-23 -22.358 -22.447 -0.090 (0) - Fe(SO4)2- 4.699e-24 3.806e-24 -23.328 -23.420 -0.092 (0) - FeHSO4+2 4.188e-30 1.801e-30 -29.378 -29.744 -0.366 (0) + SO4-2 1.121e-02 4.886e-03 -1.950 -2.311 -0.361 15.60 + CaSO4 4.483e-03 4.546e-03 -2.348 -2.342 0.006 7.50 + NaSO4- 3.049e-04 2.282e-04 -3.516 -3.642 -0.126 15.75 + FeSO4 2.244e-08 2.276e-08 -7.649 -7.643 0.006 18.97 + HSO4- 1.104e-08 8.942e-09 -7.957 -8.049 -0.092 40.47 + CaHSO4+ 6.946e-10 5.625e-10 -9.158 -9.250 -0.092 (0) + FeHSO4+ 3.477e-15 2.816e-15 -14.459 -14.550 -0.092 (0) + FeSO4+ 4.399e-23 3.580e-23 -22.357 -22.446 -0.090 (0) + Fe(SO4)2- 4.726e-24 3.827e-24 -23.326 -23.417 -0.092 (0) + FeHSO4+2 4.196e-30 1.804e-30 -29.377 -29.744 -0.367 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.32 -4.59 -4.28 CaSO4 + Anhydrite -0.31 -4.59 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -10.99 -13.79 -2.80 CH4 @@ -976,15 +987,17 @@ S(6) 1.600e-02 Gypsum -0.01 -4.59 -4.58 CaSO4:2H2O H2(g) -8.35 -11.45 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -9.33 -17.33 -7.99 H2S + H2S(g) -9.39 -17.33 -7.94 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 -7.69 -9.90 -2.21 FeSO4:7H2O + Mirabilite -4.92 -6.16 -1.24 Na2SO4:10H2O O2(g) -66.58 -69.47 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 + Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.89 -13.78 -10.89 FeCO3 Sulfur -6.96 -2.08 4.88 S + Thenardite -5.86 -6.16 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1017,128 +1030,129 @@ Reaction 1. Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.003e+01 2.649e-02 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02 -Goethite 0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02 -Gypsum 0.00 -4.58 -4.58 0.000e+00 9.591e-03 9.591e-03 -Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 +Calcite -0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02 +Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02 +Gypsum 0.00 -4.58 -4.58 0.000e+00 9.631e-03 9.631e-03 +Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.527e-04 3.526e-04 - Ca 1.726e-02 1.725e-02 + C 3.534e-04 3.532e-04 + Ca 1.722e-02 1.721e-02 Cl 2.501e-02 2.500e-02 - Fe 8.721e-08 8.717e-08 + Fe 8.704e-08 8.700e-08 Na 2.501e-02 2.500e-02 - S 1.708e-02 1.708e-02 + S 1.704e-02 1.704e-02 ----------------------------Description of solution---------------------------- pH = 7.720 Charge balance - pe = -3.566 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 5259 - Density (g/cm³) = 1.00041 + pe = -3.567 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 5286 + Density (g/cm³) = 1.00040 Volume (L) = 1.00294 + Viscosity (mPa s) = 0.90015 Activity of water = 0.999 Ionic strength (mol/kgw) = 7.428e-02 Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 3.501e-04 - Total CO2 (mol/kg) = 3.527e-04 - Temperature (°C) = 25.00 - Electrical balance (eq) = -1.165e-09 + Total alkalinity (eq/kg) = 3.504e-04 + Total CO2 (mol/kg) = 3.534e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.163e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 - Total H = 1.109607e+02 - Total O = 5.554955e+01 + Total H = 1.109606e+02 + Total O = 5.554932e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - OH- 6.765e-07 5.302e-07 -6.170 -6.276 -0.106 -3.80 - H+ 2.276e-08 1.907e-08 -7.643 -7.720 -0.077 0.00 + OH- 6.774e-07 5.309e-07 -6.169 -6.275 -0.106 -3.80 + H+ 2.273e-08 1.904e-08 -7.643 -7.720 -0.077 0.00 H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.07 -C(-4) 1.540e-14 - CH4 1.540e-14 1.566e-14 -13.813 -13.805 0.007 35.46 -C(4) 3.527e-04 - HCO3- 3.110e-04 2.507e-04 -3.507 -3.601 -0.094 25.08 - CaHCO3+ 2.116e-05 1.718e-05 -4.674 -4.765 -0.090 9.82 - CO2 1.058e-05 1.076e-05 -4.976 -4.968 0.007 34.43 - CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007 -14.60 - NaHCO3 2.714e-06 2.761e-06 -5.566 -5.559 0.007 1.80 - CO3-2 1.462e-06 6.166e-07 -5.835 -6.210 -0.375 -4.33 - NaCO3- 2.817e-07 2.249e-07 -6.550 -6.648 -0.098 -0.46 - FeHCO3+ 8.417e-10 6.718e-10 -9.075 -9.173 -0.098 (0) +C(-4) 1.539e-14 + CH4 1.539e-14 1.566e-14 -13.813 -13.805 0.007 35.46 +C(4) 3.534e-04 + HCO3- 3.115e-04 2.510e-04 -3.507 -3.600 -0.094 24.99 + CaHCO3+ 2.112e-05 1.715e-05 -4.675 -4.766 -0.090 9.82 + CO2 1.064e-05 1.076e-05 -4.973 -4.968 0.005 34.43 + CaCO3 5.469e-06 5.563e-06 -5.262 -5.255 0.007 -14.60 + NaHCO3 3.170e-06 3.297e-06 -5.499 -5.482 0.017 28.00 + CO3-2 1.466e-06 6.184e-07 -5.834 -6.209 -0.375 -3.01 + FeHCO3+ 8.404e-10 6.709e-10 -9.075 -9.173 -0.098 (0) FeCO3 3.897e-10 3.964e-10 -9.409 -9.402 0.007 (0) (CO2)2 2.089e-12 2.125e-12 -11.680 -11.673 0.007 68.87 -Ca 1.726e-02 - Ca+2 1.265e-02 5.372e-03 -1.898 -2.270 -0.372 -17.52 +Ca 1.722e-02 + Ca+2 1.261e-02 5.355e-03 -1.899 -2.271 -0.372 -17.52 CaSO4 4.585e-03 4.664e-03 -2.339 -2.331 0.007 7.50 - CaHCO3+ 2.116e-05 1.718e-05 -4.674 -4.765 -0.090 9.82 - CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007 -14.60 - CaOH+ 5.850e-08 4.670e-08 -7.233 -7.331 -0.098 (0) - CaHSO4+ 7.323e-10 5.846e-10 -9.135 -9.233 -0.098 (0) + CaHCO3+ 2.112e-05 1.715e-05 -4.675 -4.766 -0.090 9.82 + CaCO3 5.469e-06 5.563e-06 -5.262 -5.255 0.007 -14.60 + CaOH+ 5.840e-08 4.662e-08 -7.234 -7.331 -0.098 (0) + CaHSO4+ 7.313e-10 5.837e-10 -9.136 -9.234 -0.098 (0) Cl 2.501e-02 Cl- 2.501e-02 1.970e-02 -1.602 -1.706 -0.104 18.30 - FeCl+ 9.131e-10 7.289e-10 -9.039 -9.137 -0.098 (0) - FeCl+2 1.001e-24 4.135e-25 -23.999 -24.384 -0.384 (0) - FeCl2+ 4.539e-26 3.639e-26 -25.343 -25.439 -0.096 (0) - FeCl3 7.047e-29 7.169e-29 -28.152 -28.145 0.007 (0) -Fe(2) 8.721e-08 - Fe+2 6.164e-08 2.680e-08 -7.210 -7.572 -0.362 -21.54 - FeSO4 2.287e-08 2.327e-08 -7.641 -7.633 0.007 18.97 - FeCl+ 9.131e-10 7.289e-10 -9.039 -9.137 -0.098 (0) - FeHCO3+ 8.417e-10 6.718e-10 -9.075 -9.173 -0.098 (0) - FeOH+ 5.538e-10 4.439e-10 -9.257 -9.353 -0.096 (0) + FeCl+ 9.105e-10 7.268e-10 -9.041 -9.139 -0.098 (0) + HCl 1.201e-10 1.292e-10 -9.920 -9.889 0.032 (0) + FeCl+2 9.970e-25 4.117e-25 -24.001 -24.385 -0.384 (0) + FeCl2+ 4.520e-26 3.623e-26 -25.345 -25.441 -0.096 (0) + FeCl3 7.017e-29 7.139e-29 -28.154 -28.146 0.007 (0) +Fe(2) 8.704e-08 + Fe+2 6.146e-08 2.672e-08 -7.211 -7.573 -0.362 -21.54 + FeSO4 2.288e-08 2.328e-08 -7.641 -7.633 0.007 18.97 + FeCl+ 9.105e-10 7.268e-10 -9.041 -9.139 -0.098 (0) + FeHCO3+ 8.404e-10 6.709e-10 -9.075 -9.173 -0.098 (0) + FeOH+ 5.530e-10 4.433e-10 -9.257 -9.353 -0.096 (0) FeCO3 3.897e-10 3.964e-10 -9.409 -9.402 0.007 (0) Fe(OH)2 1.945e-13 1.979e-13 -12.711 -12.704 0.007 (0) - FeHSO4+ 3.653e-15 2.916e-15 -14.437 -14.535 -0.098 (0) - Fe(OH)3- 4.804e-16 3.851e-16 -15.318 -15.414 -0.096 (0) - Fe(HS)2 1.434e-18 1.459e-18 -17.844 -17.836 0.007 (0) - Fe(HS)3- 4.917e-26 3.925e-26 -25.308 -25.406 -0.098 (0) -Fe(3) 3.373e-14 + FeHSO4+ 3.649e-15 2.913e-15 -14.438 -14.536 -0.098 (0) + Fe(OH)3- 4.811e-16 3.857e-16 -15.318 -15.414 -0.096 (0) + Fe(HS)2 1.434e-18 1.458e-18 -17.844 -17.836 0.007 (0) + Fe(HS)3- 4.923e-26 3.930e-26 -25.308 -25.406 -0.098 (0) +Fe(3) 3.372e-14 Fe(OH)3 2.704e-14 2.751e-14 -13.568 -13.561 0.007 (0) - Fe(OH)2+ 5.058e-15 4.076e-15 -14.296 -14.390 -0.094 (0) - Fe(OH)4- 1.630e-15 1.314e-15 -14.788 -14.881 -0.094 (0) - FeOH+2 5.691e-19 2.350e-19 -18.245 -18.629 -0.384 (0) - FeSO4+ 4.641e-23 3.720e-23 -22.333 -22.429 -0.096 (0) - Fe(SO4)2- 4.978e-24 3.974e-24 -23.303 -23.401 -0.098 (0) - Fe+3 3.426e-24 6.949e-25 -23.465 -24.158 -0.693 (0) - FeCl+2 1.001e-24 4.135e-25 -23.999 -24.384 -0.384 (0) - FeCl2+ 4.539e-26 3.639e-26 -25.343 -25.439 -0.096 (0) - FeCl3 7.047e-29 7.169e-29 -28.152 -28.145 0.007 (0) - FeHSO4+2 4.678e-30 1.899e-30 -29.330 -29.721 -0.391 (0) - Fe2(OH)2+4 5.471e-35 1.487e-36 -34.262 -35.828 -1.566 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -45.451 -47.898 -2.447 (0) -H(0) 6.863e-12 - H2 3.431e-12 3.491e-12 -11.465 -11.457 0.007 28.61 + Fe(OH)2+ 5.051e-15 4.070e-15 -14.297 -14.390 -0.094 (0) + Fe(OH)4- 1.633e-15 1.316e-15 -14.787 -14.881 -0.094 (0) + FeOH+2 5.675e-19 2.344e-19 -18.246 -18.630 -0.384 (0) + FeSO4+ 4.636e-23 3.716e-23 -22.334 -22.430 -0.096 (0) + Fe(SO4)2- 4.988e-24 3.982e-24 -23.302 -23.400 -0.098 (0) + Fe+3 3.411e-24 6.920e-25 -23.467 -24.160 -0.693 (0) + FeCl+2 9.970e-25 4.117e-25 -24.001 -24.385 -0.384 (0) + FeCl2+ 4.520e-26 3.623e-26 -25.345 -25.441 -0.096 (0) + FeCl3 7.017e-29 7.139e-29 -28.154 -28.146 0.007 (0) + FeHSO4+2 4.667e-30 1.895e-30 -29.331 -29.722 -0.391 (0) + Fe2(OH)2+4 5.440e-35 1.478e-36 -34.264 -35.830 -1.566 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -45.454 -47.901 -2.447 (0) +H(0) 6.862e-12 + H2 3.431e-12 3.490e-12 -11.465 -11.457 0.007 28.61 Na 2.501e-02 - Na+ 2.441e-02 1.958e-02 -1.612 -1.708 -0.096 -1.15 - NaSO4- 5.946e-04 4.792e-04 -3.226 -3.319 -0.094 15.90 - NaHCO3 2.714e-06 2.761e-06 -5.566 -5.559 0.007 1.80 - NaCO3- 2.817e-07 2.249e-07 -6.550 -6.648 -0.098 -0.46 - NaOH 1.021e-18 1.038e-18 -17.991 -17.984 0.007 (0) + Na+ 2.449e-02 1.965e-02 -1.611 -1.707 -0.096 -1.15 + NaSO4- 5.177e-04 3.759e-04 -3.286 -3.425 -0.139 15.93 + NaHCO3 3.170e-06 3.297e-06 -5.499 -5.482 0.017 28.00 + NaOH 1.025e-18 1.043e-18 -17.989 -17.982 0.007 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -69.474 -69.467 0.007 30.40 -S(-2) 3.558e-10 - HS- 3.153e-10 2.471e-10 -9.501 -9.607 -0.106 20.83 - H2S 4.049e-11 4.119e-11 -10.393 -10.385 0.007 37.16 - S-2 3.791e-15 1.565e-15 -14.421 -14.805 -0.384 (0) - Fe(HS)2 1.434e-18 1.459e-18 -17.844 -17.836 0.007 (0) - Fe(HS)3- 4.917e-26 3.925e-26 -25.308 -25.406 -0.098 (0) -S(6) 1.708e-02 - SO4-2 1.190e-02 4.882e-03 -1.924 -2.311 -0.387 15.42 +S(-2) 3.562e-10 + HS- 3.157e-10 2.474e-10 -9.501 -9.607 -0.106 20.83 + H2S 4.049e-11 4.119e-11 -10.393 -10.385 0.007 36.27 + S-2 3.801e-15 1.570e-15 -14.420 -14.804 -0.384 (0) + Fe(HS)2 1.434e-18 1.458e-18 -17.844 -17.836 0.007 (0) + (H2S)2 8.789e-23 8.941e-23 -22.056 -22.049 0.007 30.09 + Fe(HS)3- 4.923e-26 3.930e-26 -25.308 -25.406 -0.098 (0) +S(6) 1.704e-02 + SO4-2 1.194e-02 4.898e-03 -1.923 -2.310 -0.387 15.70 CaSO4 4.585e-03 4.664e-03 -2.339 -2.331 0.007 7.50 - NaSO4- 5.946e-04 4.792e-04 -3.226 -3.319 -0.094 15.90 - FeSO4 2.287e-08 2.327e-08 -7.641 -7.633 0.007 18.97 - HSO4- 1.134e-08 9.050e-09 -7.945 -8.043 -0.098 40.50 - CaHSO4+ 7.323e-10 5.846e-10 -9.135 -9.233 -0.098 (0) - FeHSO4+ 3.653e-15 2.916e-15 -14.437 -14.535 -0.098 (0) - FeSO4+ 4.641e-23 3.720e-23 -22.333 -22.429 -0.096 (0) - Fe(SO4)2- 4.978e-24 3.974e-24 -23.303 -23.401 -0.098 (0) - FeHSO4+2 4.678e-30 1.899e-30 -29.330 -29.721 -0.391 (0) + NaSO4- 5.177e-04 3.759e-04 -3.286 -3.425 -0.139 15.93 + FeSO4 2.288e-08 2.328e-08 -7.641 -7.633 0.007 18.97 + HSO4- 1.136e-08 9.066e-09 -7.945 -8.043 -0.098 40.50 + CaHSO4+ 7.313e-10 5.837e-10 -9.136 -9.234 -0.098 (0) + FeHSO4+ 3.649e-15 2.913e-15 -14.438 -14.536 -0.098 (0) + FeSO4+ 4.636e-23 3.716e-23 -22.334 -22.430 -0.096 (0) + Fe(SO4)2- 4.988e-24 3.982e-24 -23.302 -23.400 -0.098 (0) + FeHSO4+2 4.667e-30 1.895e-30 -29.331 -29.722 -0.391 (0) ------------------------------Saturation indices------------------------------- @@ -1146,24 +1160,26 @@ S(6) 1.708e-02 Anhydrite -0.30 -4.58 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 + Calcite -0.00 -8.48 -8.48 CaCO3 CH4(g) -11.00 -13.81 -2.80 CH4 CO2(g) -3.50 -4.97 -1.47 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 + 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) -9.33 -17.33 -7.99 H2S + H2S(g) -9.39 -17.33 -7.94 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 -7.68 -9.89 -2.21 FeSO4:7H2O + Mirabilite -4.49 -5.73 -1.24 Na2SO4:10H2O O2(g) -66.57 -69.47 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 + Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.89 -13.78 -10.89 FeCO3 Sulfur -6.96 -2.08 4.88 S + Thenardite -5.42 -5.72 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1176,7 +1192,3 @@ End of simulation. Reading input data for simulation 2. ------------------------------------ ------------------------------- -End of Run after 0.02 Seconds. ------------------------------- - diff --git a/ex5.sel b/ex5.sel index c2ba6d3f..3dff8160 100644 --- a/ex5.sel +++ b/ex5.sel @@ -1,8 +1,8 @@ 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+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 - 1 react 1 -99 0 1 8.27921 -4.94286 0.0000e+00 1.0000e+01 -3.1438e-08 1.0000e+01 1.0965e-08 9.9995e+00 -4.9338e-04 9.9995e+00 -4.8692e-04 0.0000e+00 0.0000e+00 -6.1255 - 1 react 1 -99 0 2 8.17031 -4.28563 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2691e-04 1.0000e+01 1.4255e-04 0.0000e+00 0.0000e+00 -2.0131 - 1 react 1 -99 0 3 7.97957 -3.96643 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9360e-03 1.0002e+01 2.3965e-03 0.0000e+00 0.0000e+00 -1.0500 - 1 react 1 -99 0 4 7.8808 -3.81211 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5579e-03 1.0005e+01 5.1069e-03 0.0000e+00 0.0000e+00 -0.6338 - 1 react 1 -99 0 5 7.72516 -3.57332 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6174e-02 1.0016e+01 1.5823e-02 0.0000e+00 0.0000e+00 -0.0118 - 1 react 1 -99 0 6 7.71974 -3.5662 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6842e-02 1.0026e+01 2.6489e-02 9.5906e-03 9.5906e-03 0.0000 + 1 react 1 -99 0 1 8.27917 -4.94281 0.0000e+00 1.0000e+01 -3.1435e-08 1.0000e+01 1.0959e-08 9.9995e+00 -4.9333e-04 9.9995e+00 -4.8687e-04 0.0000e+00 0.0000e+00 -6.1255 + 1 react 1 -99 0 2 8.17027 -4.28555 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2684e-04 1.0000e+01 1.4257e-04 0.0000e+00 0.0000e+00 -2.0130 + 1 react 1 -99 0 3 7.97956 -3.96634 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9359e-03 1.0002e+01 2.3964e-03 0.0000e+00 0.0000e+00 -1.0495 + 1 react 1 -99 0 4 7.88084 -3.81205 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5578e-03 1.0005e+01 5.1067e-03 0.0000e+00 0.0000e+00 -0.6331 + 1 react 1 -99 0 5 7.72534 -3.57335 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6174e-02 1.0016e+01 1.5823e-02 0.0000e+00 0.0000e+00 -0.0108 + 1 react 1 -99 0 6 7.72035 -3.56679 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6842e-02 1.0026e+01 2.6488e-02 9.6305e-03 9.6305e-03 0.0000 diff --git a/ex6.out b/ex6.out index 25c6263d..e0190c4d 100644 --- a/ex6.out +++ b/ex6.out @@ -68,16 +68,15 @@ Initial solution 1. PURE WATER pH = 6.997 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89002 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.006e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.040e-17 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -3.040e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 2 @@ -87,7 +86,7 @@ Initial solution 1. PURE WATER ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.006e-07 1.006e-07 -6.997 -6.997 -0.000 -4.14 H+ 1.006e-07 1.006e-07 -6.997 -6.997 -0.000 0.00 @@ -171,16 +170,15 @@ Kaolinite -3.81 1.90 5.71 0.000e+00 0 0.000e+00 pH = 7.004 Charge balance pe = 10.368 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89002 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.267e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.063e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -3.156e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 @@ -190,7 +188,7 @@ Kaolinite -3.81 1.90 5.71 0.000e+00 0 0.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.021e-07 1.021e-07 -6.991 -6.991 -0.000 -4.14 H+ 9.919e-08 9.915e-08 -7.004 -7.004 -0.000 0.00 @@ -269,10 +267,10 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 1.785e-06 1.785e-06 +Gibbsite -0.00 8.05 8.05 0.000e+00 1.785e-06 1.785e-06 K-feldspar -5.86 -4.99 0.88 0.000e+00 0 0.000e+00 K-mica -1.86 11.11 12.97 0.000e+00 0 0.000e+00 -Kaolinite 0.00 5.71 5.71 +Kaolinite -0.00 5.71 5.71 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.178e-06 -----------------------------Solution composition------------------------------ @@ -287,17 +285,16 @@ Kaolinite 0.00 5.71 5.71 pH = 8.209 Charge balance pe = 9.163 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89003 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.185e-06 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.359e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = -3.402e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.403e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.110124e+02 @@ -306,7 +303,7 @@ Kaolinite 0.00 5.71 5.71 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.640e-06 1.637e-06 -5.785 -5.786 -0.001 -4.14 H+ 6.193e-09 6.182e-09 -8.208 -8.209 -0.001 0.00 @@ -334,12 +331,12 @@ Si 6.535e-06 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 + 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 + 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 @@ -389,7 +386,7 @@ Gibbsite -0.73 7.32 8.05 0.000e+00 0 0.000e+00 K-feldspar -2.54 -1.67 0.88 0.000e+00 0 0.000e+00 K-mica 0.00 12.97 12.97 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.010e-05 -Kaolinite 0.00 5.71 5.71 0.000e+00 9.760e-06 9.760e-06 +Kaolinite -0.00 5.71 5.71 0.000e+00 9.760e-06 9.760e-06 -----------------------------Solution composition------------------------------ @@ -403,26 +400,25 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 9.760e-06 9.760e-06 pH = 9.107 Charge balance pe = 8.265 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 4 - Density (g/cm³) = 0.99705 + Specific Conductance (µS/cm, 25°C) = 4 + Density (g/cm³) = 0.99705 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89004 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.010e-05 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.184e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = -3.057e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.047e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 15 Total H = 1.110124e+02 Total O = 5.550629e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.302e-05 1.295e-05 -4.885 -4.888 -0.002 -4.13 H+ 7.856e-10 7.815e-10 -9.105 -9.107 -0.002 0.00 @@ -433,12 +429,12 @@ Al 5.799e-07 Al(OH)2+ 1.275e-12 1.268e-12 -11.895 -11.897 -0.002 (0) AlOH+2 1.291e-16 1.265e-16 -15.889 -15.898 -0.009 -27.86 Al+3 1.043e-20 9.949e-21 -19.982 -20.002 -0.020 -42.50 -H(0) 2.558e-38 +H(0) 2.557e-38 H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 K 2.010e-05 K+ 2.010e-05 2.000e-05 -4.697 -4.699 -0.002 8.98 -O(0) 5.097e-17 - O2 2.549e-17 2.549e-17 -16.594 -16.594 0.000 30.40 +O(0) 5.099e-17 + O2 2.550e-17 2.550e-17 -16.594 -16.594 0.000 30.40 Si 4.078e-05 H4SiO4 3.428e-05 3.428e-05 -4.465 -4.465 0.000 52.08 H3SiO4- 6.501e-06 6.468e-06 -5.187 -5.189 -0.002 27.95 @@ -455,7 +451,7 @@ Si 4.078e-05 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 + 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 @@ -519,26 +515,25 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 pH = 9.388 Charge balance pe = 7.983 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 14 - Density (g/cm³) = 0.99707 + Specific Conductance (µS/cm, 25°C) = 14 + Density (g/cm³) = 0.99707 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89005 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.273e-04 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.275e-04 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = -3.037e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.135e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 + Iterations = 17 Total H = 1.110123e+02 Total O = 5.550698e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.506e-05 2.474e-05 -4.601 -4.607 -0.006 -4.13 H+ 4.144e-10 4.092e-10 -9.383 -9.388 -0.006 0.00 @@ -549,12 +544,12 @@ Al 5.973e-08 Al(OH)2+ 3.600e-14 3.554e-14 -13.444 -13.449 -0.006 (0) AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83 Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44 -H(0) 2.560e-38 - H2 1.280e-38 1.280e-38 -37.893 -37.893 0.000 28.61 +H(0) 2.558e-38 + H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 -O(0) 5.087e-17 - O2 2.543e-17 2.543e-17 -16.595 -16.595 0.000 30.40 +O(0) 5.095e-17 + O2 2.547e-17 2.548e-17 -16.594 -16.594 0.000 30.40 Si 3.819e-04 H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08 H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95 @@ -631,16 +626,15 @@ Kaolinite -0.00 5.71 5.71 1.000e+00 1.000e+00 1.240e-06 pH = 8.351 Charge balance pe = 9.021 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89003 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.029e-06 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.660e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -2.999e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 @@ -650,7 +644,7 @@ Kaolinite -0.00 5.71 5.71 1.000e+00 1.000e+00 1.240e-06 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.274e-06 2.269e-06 -5.643 -5.644 -0.001 -4.14 H+ 4.469e-09 4.460e-09 -8.350 -8.351 -0.001 0.00 @@ -743,16 +737,15 @@ Kaolinite 0.00 5.71 5.71 pH = 9.068 Charge balance pe = -3.259 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 3 - Density (g/cm³) = 0.99705 + Specific Conductance (µS/cm, 25°C) = 3 + Density (g/cm³) = 0.99705 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89004 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.199e-05 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.295e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -3.042e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 @@ -762,7 +755,7 @@ Kaolinite 0.00 5.71 5.71 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.191e-05 1.184e-05 -4.924 -4.926 -0.002 -4.13 H+ 8.592e-10 8.545e-10 -9.066 -9.068 -0.002 0.00 @@ -880,16 +873,15 @@ Kaolinite -3.45 2.25 5.71 0.000e+00 0 0.000e+00 pH = 7.029 Charge balance pe = -1.255 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89002 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.344e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.240e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -2.243e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 8 @@ -899,7 +891,7 @@ Kaolinite -3.45 2.25 5.71 0.000e+00 0 0.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.083e-07 1.082e-07 -6.965 -6.966 -0.000 -4.14 H+ 9.354e-08 9.350e-08 -7.029 -7.029 -0.000 0.00 @@ -984,16 +976,15 @@ Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 pH = 7.103 Charge balance pe = 11.463 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89003 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.596e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.781e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -2.583e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 @@ -1003,7 +994,7 @@ Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.284e-07 1.284e-07 -6.891 -6.892 -0.000 -4.14 H+ 7.888e-08 7.885e-08 -7.103 -7.103 -0.000 0.00 @@ -1088,16 +1079,15 @@ Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 pH = 7.238 Charge balance pe = -1.232 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89003 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.183e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.911e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.730e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 @@ -1107,7 +1097,7 @@ Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.752e-07 1.751e-07 -6.756 -6.757 -0.000 -4.14 H+ 5.783e-08 5.780e-08 -7.238 -7.238 -0.000 0.00 @@ -1192,16 +1182,15 @@ Kaolinite -1.65 4.06 5.71 0.000e+00 0 0.000e+00 pH = 7.448 Charge balance pe = -1.590 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89003 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.560e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.286e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -3.041e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 @@ -1211,7 +1200,7 @@ Kaolinite -1.65 4.06 5.71 0.000e+00 0 0.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.841e-07 2.839e-07 -6.547 -6.547 -0.000 -4.14 H+ 3.568e-08 3.565e-08 -7.448 -7.448 -0.000 0.00 @@ -1279,7 +1268,7 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 5.140e-07 5.140e-07 +Gibbsite -0.00 8.05 8.05 0.000e+00 5.140e-07 5.140e-07 K-feldspar -8.47 -7.59 0.88 0.000e+00 0 0.000e+00 K-mica -4.47 8.50 12.97 0.000e+00 0 0.000e+00 Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 @@ -1296,17 +1285,16 @@ Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 pH = 7.711 Charge balance pe = -2.002 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89003 Activity of water = 1.000 Ionic strength (mol/kgw) = 6.596e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.018e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = -3.474e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.816e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110124e+02 @@ -1315,7 +1303,7 @@ Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 5.207e-07 5.202e-07 -6.283 -6.284 -0.000 -4.14 H+ 1.948e-08 1.946e-08 -7.711 -7.711 -0.000 0.00 @@ -1343,7 +1331,7 @@ Si 1.920e-06 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 + 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 @@ -1400,17 +1388,16 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 pH = 7.892 Charge balance pe = 9.814 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89003 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.013e-06 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.571e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = -3.304e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.305e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 Total H = 1.110124e+02 @@ -1419,7 +1406,7 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 7.899e-07 7.890e-07 -6.102 -6.103 -0.001 -4.14 H+ 1.284e-08 1.283e-08 -7.891 -7.892 -0.001 0.00 @@ -1504,16 +1491,15 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 pH = 8.174 Charge balance pe = 9.607 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89003 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.007e-06 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.091e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -6.917e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 @@ -1523,7 +1509,7 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.515e-06 1.512e-06 -5.820 -5.820 -0.001 -4.14 H+ 6.703e-09 6.692e-09 -8.174 -8.174 -0.001 0.00 @@ -1594,7 +1580,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -0.11 7.94 8.05 0.000e+00 0 0.000e+00 K-feldspar -5.11 -4.24 0.88 0.000e+00 0 0.000e+00 K-mica -1.33 11.64 12.97 0.000e+00 0 0.000e+00 -Kaolinite 0.00 5.71 5.71 0.000e+00 1.714e-06 1.714e-06 +Kaolinite -0.00 5.71 5.71 0.000e+00 1.714e-06 1.714e-06 -----------------------------Solution composition------------------------------ @@ -1608,17 +1594,16 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 1.714e-06 1.714e-06 pH = 8.480 Charge balance pe = -2.767 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89003 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.003e-06 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.714e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = -5.587e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.910e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 12 Total H = 1.110124e+02 @@ -1627,7 +1612,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 1.714e-06 1.714e-06 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 3.066e-06 3.059e-06 -5.513 -5.514 -0.001 -4.14 H+ 3.316e-09 3.309e-09 -8.479 -8.480 -0.001 0.00 @@ -1660,7 +1645,7 @@ Si 8.571e-06 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 + 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 @@ -1698,7 +1683,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -0.38 7.67 8.05 0.000e+00 0 0.000e+00 K-feldspar -3.98 -3.10 0.88 0.000e+00 0 0.000e+00 K-mica -0.73 12.24 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.00 5.71 5.71 0.000e+00 3.697e-06 3.697e-06 +Kaolinite 0.00 5.71 5.71 0.000e+00 3.697e-06 3.697e-06 -----------------------------Solution composition------------------------------ @@ -1712,26 +1697,25 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 3.697e-06 3.697e-06 pH = 8.775 Charge balance pe = 8.985 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 1 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89003 Activity of water = 1.000 Ionic strength (mol/kgw) = 8.002e-06 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 9.817e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = -3.042e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -7.217e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 + Iterations = 12 Total H = 1.110124e+02 Total O = 5.550625e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 6.051e-06 6.031e-06 -5.218 -5.220 -0.001 -4.14 H+ 1.684e-09 1.678e-09 -8.774 -8.775 -0.001 0.00 @@ -1764,7 +1748,7 @@ Si 1.661e-05 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 + 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 @@ -1802,7 +1786,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -0.64 7.41 8.05 0.000e+00 0 0.000e+00 K-feldspar -2.89 -2.01 0.88 0.000e+00 0 0.000e+00 K-mica -0.17 12.80 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.00 5.71 5.71 0.000e+00 7.703e-06 7.703e-06 +Kaolinite 0.00 5.71 5.71 0.000e+00 7.703e-06 7.703e-06 -----------------------------Solution composition------------------------------ @@ -1816,17 +1800,16 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 7.703e-06 7.703e-06 pH = 9.031 Charge balance pe = -3.375 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 3 - Density (g/cm³) = 0.99705 + Specific Conductance (µS/cm, 25°C) = 3 + Density (g/cm³) = 0.99705 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89004 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.600e-05 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.778e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = -1.355e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.356e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.110124e+02 @@ -1835,7 +1818,7 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 7.703e-06 7.703e-06 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.093e-05 1.088e-05 -4.961 -4.963 -0.002 -4.13 H+ 9.347e-10 9.304e-10 -9.029 -9.031 -0.002 0.00 @@ -1868,7 +1851,7 @@ Si 3.259e-05 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 + 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 @@ -1906,7 +1889,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -0.93 7.12 8.05 0.000e+00 0 0.000e+00 K-feldspar -2.14 -1.26 0.88 0.000e+00 0 0.000e+00 K-mica -0.00 12.97 12.97 0.000e+00 1.014e-05 1.014e-05 -Kaolinite 0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07 +Kaolinite -0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07 -----------------------------Solution composition------------------------------ @@ -1920,26 +1903,25 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07 pH = 9.071 Charge balance pe = 8.470 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 3 - Density (g/cm³) = 0.99705 + Specific Conductance (µS/cm, 25°C) = 3 + Density (g/cm³) = 0.99705 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89004 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.187e-05 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.287e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = 9.271e-14 + Temperature (°C) = 25.00 + Electrical balance (eq) = 4.982e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 + Iterations = 14 Total H = 1.110124e+02 Total O = 5.550635e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.197e-05 1.191e-05 -4.922 -4.924 -0.002 -4.13 H+ 8.545e-10 8.499e-10 -9.068 -9.071 -0.002 0.00 @@ -1972,7 +1954,7 @@ Si 6.433e-05 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 + 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 @@ -2009,7 +1991,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -1.35 6.70 8.05 0.000e+00 0 0.000e+00 K-feldspar -1.30 -0.42 0.88 0.000e+00 0 0.000e+00 -K-mica -0.00 12.97 12.97 0.000e+00 2.127e-05 2.127e-05 +K-mica 0.00 12.97 12.97 0.000e+00 2.127e-05 2.127e-05 Kaolinite -0.29 5.41 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -2024,26 +2006,25 @@ Kaolinite -0.29 5.41 5.71 0.000e+00 0 0.000e+00 pH = 9.223 Charge balance pe = 8.396 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 6 - Density (g/cm³) = 0.99705 + Specific Conductance (µS/cm, 25°C) = 6 + Density (g/cm³) = 0.99705 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89004 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.273e-05 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.327e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = -1.541e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.049e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 + Iterations = 15 Total H = 1.110124e+02 Total O = 5.550647e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.704e-05 1.692e-05 -4.768 -4.772 -0.003 -4.13 H+ 6.029e-10 5.984e-10 -9.220 -9.223 -0.003 0.00 @@ -2054,12 +2035,12 @@ Al 1.804e-07 Al(OH)2+ 2.326e-13 2.308e-13 -12.633 -12.637 -0.003 (0) AlOH+2 1.816e-17 1.762e-17 -16.741 -16.754 -0.013 -27.85 Al+3 1.136e-21 1.062e-21 -20.945 -20.974 -0.029 -42.48 -H(0) 8.192e-39 +H(0) 8.193e-39 H2 4.096e-39 4.096e-39 -38.388 -38.388 0.000 28.61 K 4.273e-05 K+ 4.273e-05 4.240e-05 -4.369 -4.373 -0.003 8.99 -O(0) 4.969e-16 - O2 2.485e-16 2.485e-16 -15.605 -15.605 0.000 30.40 +O(0) 4.968e-16 + O2 2.484e-16 2.484e-16 -15.605 -15.605 0.000 30.40 Si 1.282e-04 H4SiO4 1.027e-04 1.027e-04 -3.989 -3.989 0.000 52.08 H3SiO4- 2.550e-05 2.530e-05 -4.594 -4.597 -0.003 27.95 @@ -2075,7 +2056,7 @@ Si 1.282e-04 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 + 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 @@ -2128,17 +2109,16 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 pH = 9.303 Charge balance pe = -3.515 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 8 - Density (g/cm³) = 0.99706 + Specific Conductance (µS/cm, 25°C) = 8 + Density (g/cm³) = 0.99706 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89004 Activity of water = 1.000 Ionic strength (mol/kgw) = 6.671e-05 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 6.706e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = -3.030e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.146e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.110124e+02 @@ -2147,7 +2127,7 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.052e-05 2.033e-05 -4.688 -4.692 -0.004 -4.13 H+ 5.026e-10 4.979e-10 -9.299 -9.303 -0.004 0.00 @@ -2158,7 +2138,7 @@ Al 1.175e-07 Al(OH)2+ 1.049e-13 1.039e-13 -12.979 -12.984 -0.004 (0) AlOH+2 6.853e-18 6.599e-18 -17.164 -17.181 -0.016 -27.84 Al+3 3.599e-22 3.308e-22 -21.444 -21.480 -0.037 -42.47 -H(0) 3.759e-15 +H(0) 3.760e-15 H2 1.880e-15 1.880e-15 -14.726 -14.726 0.000 28.61 K 6.671e-05 K+ 6.671e-05 6.608e-05 -4.176 -4.180 -0.004 8.99 @@ -2216,8 +2196,8 @@ Reaction 1. Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 -K-feldspar -0.00 0.87 0.88 0.000e+00 9.093e-06 9.093e-06 -K-mica -0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05 +K-feldspar 0.00 0.88 0.88 0.000e+00 9.093e-06 9.093e-06 +K-mica 0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -2232,26 +2212,25 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 pH = 9.388 Charge balance pe = 8.438 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 14 - Density (g/cm³) = 0.99707 + Specific Conductance (µS/cm, 25°C) = 14 + Density (g/cm³) = 0.99707 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89005 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.273e-04 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.275e-04 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = 6.359e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.541e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 14 + Iterations = 15 Total H = 1.110123e+02 Total O = 5.550698e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.506e-05 2.474e-05 -4.601 -4.607 -0.006 -4.13 H+ 4.144e-10 4.092e-10 -9.383 -9.388 -0.006 0.00 @@ -2282,8 +2261,8 @@ Si 3.819e-04 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 0.87 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + 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 @@ -2410,16 +2389,15 @@ Initial solution 1. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89002 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.006e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.217e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 Iterations = 2 @@ -2429,7 +2407,7 @@ Initial solution 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 @@ -2514,27 +2492,26 @@ Kaolinite -9.09 -3.38 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance - pe = 11.365 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + pe = 11.011 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89002 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.019e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 6.279e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 - Iterations = 38 + Iterations = 34 Total H = 1.110124e+02 Total O = 5.550622e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.013e-07 1.013e-07 -6.994 -6.994 -0.000 -4.14 H+ 9.997e-08 9.993e-08 -7.000 -7.000 -0.000 0.00 @@ -2545,12 +2522,12 @@ Al 1.266e-09 Al(OH)2+ 4.178e-11 4.176e-11 -10.379 -10.379 -0.000 (0) AlOH+2 5.332e-13 5.324e-13 -12.273 -12.274 -0.001 -27.87 Al+3 5.375e-15 5.357e-15 -14.270 -14.271 -0.001 -42.53 -H(0) 2.637e-40 - H2 1.318e-40 1.318e-40 -39.880 -39.880 0.000 28.61 +H(0) 1.346e-39 + H2 6.732e-40 6.732e-40 -39.172 -39.172 0.000 28.61 K 1.266e-09 K+ 1.266e-09 1.265e-09 -8.898 -8.898 -0.000 8.98 -O(0) 4.797e-13 - O2 2.398e-13 2.398e-13 -12.620 -12.620 0.000 30.40 +O(0) 1.839e-14 + O2 9.197e-15 9.197e-15 -14.036 -14.036 0.000 30.40 Si 3.797e-09 H4SiO4 3.791e-09 3.791e-09 -8.421 -8.421 0.000 52.08 H3SiO4- 5.596e-12 5.594e-12 -11.252 -11.252 -0.000 27.94 @@ -2563,12 +2540,12 @@ Si 3.797e-09 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) -36.78 -39.88 -3.10 H2 + H2(g) -36.07 -39.17 -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) -9.73 -12.62 -2.89 O2 + O2(g) -11.14 -14.04 -2.89 O2 Quartz -4.44 -8.42 -3.98 SiO2 SiO2(a) -5.71 -8.42 -2.71 SiO2 @@ -2615,17 +2592,16 @@ Kaolinite -4.93 0.78 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.003 Charge balance - pe = 11.361 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + pe = 10.987 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89002 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.143e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.690e-08 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.53 Iterations = 9 @@ -2635,7 +2611,7 @@ Kaolinite -4.93 0.78 5.71 0.000e+00 0 0.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.020e-07 1.020e-07 -6.991 -6.991 -0.000 -4.14 H+ 9.928e-08 9.924e-08 -7.003 -7.003 -0.000 0.00 @@ -2646,12 +2622,12 @@ Al 1.392e-08 Al(OH)2+ 4.535e-10 4.534e-10 -9.343 -9.344 -0.000 (0) AlOH+2 5.750e-12 5.741e-12 -11.240 -11.241 -0.001 -27.87 Al+3 5.756e-14 5.735e-14 -13.240 -13.241 -0.002 -42.53 -H(0) 2.644e-40 - H2 1.322e-40 1.322e-40 -39.879 -39.879 0.000 28.61 +H(0) 1.484e-39 + H2 7.418e-40 7.418e-40 -39.130 -39.130 0.000 28.61 K 1.392e-08 K+ 1.392e-08 1.392e-08 -7.856 -7.856 -0.000 8.98 -O(0) 4.770e-13 - O2 2.385e-13 2.385e-13 -12.623 -12.623 0.000 30.40 +O(0) 1.515e-14 + O2 7.576e-15 7.576e-15 -14.121 -14.121 0.000 30.40 Si 4.176e-08 H4SiO4 4.170e-08 4.170e-08 -7.380 -7.380 0.000 52.08 H3SiO4- 6.198e-11 6.196e-11 -10.208 -10.208 -0.000 27.94 @@ -2664,12 +2640,12 @@ Si 4.176e-08 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) -36.78 -39.88 -3.10 H2 + H2(g) -36.03 -39.13 -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) -9.73 -12.62 -2.89 O2 + O2(g) -11.23 -14.12 -2.89 O2 Quartz -3.40 -7.38 -3.98 SiO2 SiO2(a) -4.67 -7.38 -2.71 SiO2 @@ -2717,17 +2693,16 @@ Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.209 Charge balance - pe = 11.154 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + pe = 10.746 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89003 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.035e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.647e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.30 Iterations = 10 @@ -2737,7 +2712,7 @@ Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.639e-07 1.638e-07 -6.785 -6.786 -0.000 -4.14 H+ 6.183e-08 6.180e-08 -7.209 -7.209 -0.000 0.00 @@ -2748,12 +2723,12 @@ Al 4.101e-08 Al(OH)2+ 5.388e-10 5.386e-10 -9.269 -9.269 -0.000 (0) AlOH+2 4.255e-12 4.246e-12 -11.371 -11.372 -0.001 -27.87 Al+3 2.654e-14 2.642e-14 -13.576 -13.578 -0.002 -42.53 -H(0) 2.658e-40 - H2 1.329e-40 1.329e-40 -39.876 -39.876 0.000 28.61 +H(0) 1.742e-39 + H2 8.708e-40 8.708e-40 -39.060 -39.060 0.000 28.61 K 1.405e-07 K+ 1.405e-07 1.404e-07 -6.852 -6.853 -0.000 8.98 -O(0) 4.721e-13 - O2 2.360e-13 2.360e-13 -12.627 -12.627 0.000 30.40 +O(0) 1.099e-14 + O2 5.497e-15 5.497e-15 -14.260 -14.260 0.000 30.40 Si 4.214e-07 H4SiO4 4.204e-07 4.204e-07 -6.376 -6.376 0.000 52.08 H3SiO4- 1.004e-09 1.003e-09 -8.998 -8.999 -0.000 27.94 @@ -2766,12 +2741,12 @@ Si 4.214e-07 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) -36.78 -39.88 -3.10 H2 + H2(g) -35.96 -39.06 -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) -9.73 -12.63 -2.89 O2 + O2(g) -11.37 -14.26 -2.89 O2 Quartz -2.40 -6.38 -3.98 SiO2 SiO2(a) -3.66 -6.38 -2.71 SiO2 @@ -2804,7 +2779,7 @@ A: Gibbsite 1100 1.4048e-01 3.5642e-01 -6.3763e+00 Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 9.946e-08 1.144e-06 1.045e-06 +Gibbsite 0.00 8.05 8.05 9.946e-08 1.144e-06 1.045e-06 K-mica -2.79 10.18 12.97 0.000e+00 0 0.000e+00 Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 @@ -2819,27 +2794,26 @@ Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 8.032 Charge balance - pe = 10.324 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + pe = -2.768 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89003 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.416e-06 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.193e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 67 + Iterations = 137 Total H = 1.110124e+02 Total O = 5.550622e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.090e-06 1.089e-06 -5.963 -5.963 -0.001 -4.14 H+ 9.311e-09 9.298e-09 -8.031 -8.032 -0.001 0.00 @@ -2850,12 +2824,12 @@ Al 2.620e-07 Al(OH)2+ 8.115e-11 8.104e-11 -10.091 -10.091 -0.001 (0) AlOH+2 9.668e-14 9.614e-14 -13.015 -13.017 -0.002 -27.87 Al+3 9.113e-17 8.999e-17 -16.040 -16.046 -0.005 -42.52 -H(0) 2.757e-40 - H2 1.378e-40 1.378e-40 -39.861 -39.861 0.000 28.61 +H(0) 4.202e-14 + H2 2.101e-14 2.101e-14 -13.678 -13.678 0.000 28.61 K 1.406e-06 K+ 1.406e-06 1.404e-06 -5.852 -5.853 -0.001 8.98 -O(0) 4.388e-13 - O2 2.194e-13 2.194e-13 -12.659 -12.659 0.000 30.40 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.025 -65.025 0.000 30.40 Si 4.218e-06 H4SiO4 4.152e-06 4.152e-06 -5.382 -5.382 0.000 52.08 H3SiO4- 6.594e-08 6.584e-08 -7.181 -7.181 -0.001 27.94 @@ -2867,13 +2841,13 @@ Si 4.218e-06 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) -36.76 -39.86 -3.10 H2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -10.58 -13.68 -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) -9.77 -12.66 -2.89 O2 + O2(g) -62.13 -65.02 -2.89 O2 Quartz -1.40 -5.38 -3.98 SiO2 SiO2(a) -2.67 -5.38 -2.71 SiO2 @@ -2910,7 +2884,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -0.59 7.45 8.05 1.144e-06 0 -1.144e-06 K-mica -0.28 12.69 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.00 5.71 5.71 0.000e+00 6.730e-06 6.730e-06 +Kaolinite 0.00 5.71 5.71 0.000e+00 6.730e-06 6.730e-06 -----------------------------Solution composition------------------------------ @@ -2923,17 +2897,16 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 6.730e-06 6.730e-06 ----------------------------Description of solution---------------------------- pH = 8.987 Charge balance - pe = 9.376 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 2 - Density (g/cm³) = 0.99705 + pe = -3.532 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 3 + Density (g/cm³) = 0.99705 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89003 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.406e-05 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.586e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 468 @@ -2943,7 +2916,7 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 6.730e-06 6.730e-06 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 9.856e-06 9.813e-06 -5.006 -5.008 -0.002 -4.13 H+ 1.036e-09 1.031e-09 -8.985 -8.987 -0.002 0.00 @@ -2954,12 +2927,12 @@ Al 5.993e-07 Al(OH)2+ 2.295e-12 2.285e-12 -11.639 -11.641 -0.002 (0) AlOH+2 3.060e-16 3.007e-16 -15.514 -15.522 -0.008 -27.86 Al+3 3.247e-20 3.122e-20 -19.489 -19.506 -0.017 -42.50 -H(0) 2.665e-40 - H2 1.333e-40 1.333e-40 -39.875 -39.875 0.000 28.61 +H(0) 1.747e-14 + H2 8.737e-15 8.737e-15 -14.059 -14.059 0.000 28.61 K 1.406e-05 K+ 1.406e-05 1.400e-05 -4.852 -4.854 -0.002 8.98 -O(0) 4.695e-13 - O2 2.348e-13 2.348e-13 -12.629 -12.629 0.000 30.40 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.263 -64.263 0.000 30.40 Si 2.872e-05 H4SiO4 2.511e-05 2.511e-05 -4.600 -4.600 0.000 52.08 H3SiO4- 3.606e-06 3.590e-06 -5.443 -5.445 -0.002 27.95 @@ -2972,12 +2945,12 @@ Si 2.872e-05 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) -36.77 -39.88 -3.10 H2 + H2(g) -10.96 -14.06 -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) -9.74 -12.63 -2.89 O2 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -61.37 -64.26 -2.89 O2 Quartz -0.62 -4.60 -3.98 SiO2 SiO2(a) -1.89 -4.60 -2.71 SiO2 @@ -3029,27 +3002,26 @@ Kaolinite -0.57 5.14 5.71 6.730e-06 0 -6.730e-06 ----------------------------Description of solution---------------------------- pH = 9.338 Charge balance - pe = 8.994 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 10 - Density (g/cm³) = 0.99706 + pe = 9.197 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 10 + Density (g/cm³) = 0.99706 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89004 Activity of water = 1.000 Ionic strength (mol/kgw) = 8.446e-05 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 8.473e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3072 + Iterations = 3370 Total H = 1.110123e+02 Total O = 5.550672e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.227e-05 2.204e-05 -4.652 -4.657 -0.005 -4.13 H+ 4.641e-10 4.593e-10 -9.333 -9.338 -0.005 0.00 @@ -3060,12 +3032,12 @@ Al 9.244e-08 Al(OH)2+ 7.020e-14 6.946e-14 -13.154 -13.158 -0.005 (0) AlOH+2 4.247e-18 4.070e-18 -17.372 -17.390 -0.018 -27.84 Al+3 2.069e-22 1.882e-22 -21.684 -21.725 -0.041 -42.46 -H(0) 3.066e-40 - H2 1.533e-40 1.533e-40 -39.814 -39.814 0.000 28.61 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.221 -40.221 0.000 28.61 K 8.445e-05 K+ 8.445e-05 8.355e-05 -4.073 -4.078 -0.005 8.99 -O(0) 3.547e-13 - O2 1.774e-13 1.774e-13 -12.751 -12.751 0.000 30.40 +O(0) 2.302e-12 + O2 1.151e-12 1.151e-12 -11.939 -11.939 0.000 30.40 Si 2.534e-04 H4SiO4 1.913e-04 1.913e-04 -3.718 -3.718 0.000 52.08 H3SiO4- 6.207e-05 6.141e-05 -4.207 -4.212 -0.005 27.95 @@ -3078,12 +3050,12 @@ Si 2.534e-04 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) -36.71 -39.81 -3.10 H2 + H2(g) -37.12 -40.22 -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) -9.86 -12.75 -2.89 O2 + O2(g) -9.05 -11.94 -2.89 O2 Quartz 0.26 -3.72 -3.98 SiO2 SiO2(a) -1.01 -3.72 -2.71 SiO2 @@ -3122,7 +3094,7 @@ F: K-mica -> K-feldspar 4.7638e+07 1.9074e+02 5.4868e+00 -3.5536e+00 Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 -K-mica -0.00 12.97 12.97 4.218e-05 6.362e-05 2.144e-05 +K-mica 0.00 12.97 12.97 4.218e-05 6.362e-05 2.144e-05 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -3136,17 +3108,16 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.388 Charge balance - pe = 8.949 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 14 - Density (g/cm³) = 0.99707 + pe = 9.153 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 14 + Density (g/cm³) = 0.99707 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89005 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.273e-04 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.275e-04 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 1790 @@ -3156,7 +3127,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.506e-05 2.474e-05 -4.601 -4.607 -0.006 -4.13 H+ 4.144e-10 4.091e-10 -9.383 -9.388 -0.006 0.00 @@ -3167,12 +3138,12 @@ Al 5.973e-08 Al(OH)2+ 3.600e-14 3.553e-14 -13.444 -13.449 -0.006 (0) AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83 Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44 -H(0) 2.993e-40 - H2 1.496e-40 1.496e-40 -39.825 -39.825 0.000 28.61 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.233 -40.233 0.000 28.61 K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 -O(0) 3.723e-13 - O2 1.862e-13 1.862e-13 -12.730 -12.730 0.000 30.40 +O(0) 2.435e-12 + O2 1.217e-12 1.218e-12 -11.915 -11.915 0.000 30.40 Si 3.819e-04 H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08 H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95 @@ -3185,12 +3156,12 @@ Si 3.819e-04 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) -36.72 -39.82 -3.10 H2 + H2(g) -37.13 -40.23 -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 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -9.84 -12.73 -2.89 O2 + O2(g) -9.02 -11.91 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 @@ -3253,16 +3224,15 @@ Initial solution 1. pH = 11.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 280 - Density (g/cm³) = 0.99712 + Specific Conductance (µS/cm, 25°C) = 289 + Density (g/cm³) = 0.99712 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89020 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.175e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.064e-03 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -2.704e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -11.51 Iterations = 5 @@ -3272,7 +3242,7 @@ Initial solution 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.052e-03 1.012e-03 -2.978 -2.995 -0.017 -4.10 H+ 1.037e-11 1.000e-11 -10.984 -11.000 -0.016 0.00 @@ -3328,26 +3298,25 @@ Initial solution 2. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 189 - Density (g/cm³) = 0.99712 + Specific Conductance (µS/cm, 25°C) = 189 + Density (g/cm³) = 0.99712 Volume (L) = 1.00299 + Viscosity (mPa s) = 0.89010 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.333e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.178e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.666e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.99 - Iterations = 7 + Iterations = 7 (12 overall) Total H = 1.110125e+02 Total O = 5.550624e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.055e-07 1.012e-07 -6.977 -6.995 -0.018 -4.10 H+ 1.039e-07 1.000e-07 -6.983 -7.000 -0.017 0.00 @@ -3403,26 +3372,25 @@ Initial solution 3. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 189 - Density (g/cm³) = 0.99715 + Specific Conductance (µS/cm, 25°C) = 189 + Density (g/cm³) = 0.99715 Volume (L) = 1.00302 + Viscosity (mPa s) = 0.89005 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.333e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 9.863e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.665e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.92 - Iterations = 7 + Iterations = 7 (19 overall) Total H = 1.110150e+02 Total O = 5.550878e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.055e-07 1.012e-07 -6.977 -6.995 -0.018 -4.10 H+ 1.039e-07 1.000e-07 -6.983 -7.000 -0.017 0.00 @@ -3478,26 +3446,25 @@ Initial solution 4. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 1.01094 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 1.01094 Volume (L) = 1.01964 + Viscosity (mPa s) = 0.89002 Activity of water = 0.995 Ionic strength (mol/kgw) = 2.403e-04 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.803e-04 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -4.803e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -99.95 - Iterations = 10 + Iterations = 10 (29 overall) Total H = 1.122938e+02 Total O = 5.678810e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.025e-07 1.007e-07 -6.989 -6.997 -0.008 -4.12 H+ 1.018e-07 1.000e-07 -6.992 -7.000 -0.008 0.00 @@ -3588,16 +3555,15 @@ Initial solution 1. pH = 11.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 280 - Density (g/cm³) = 0.99714 + Specific Conductance (µS/cm, 25°C) = 280 + Density (g/cm³) = 0.99714 Volume (L) = 1.00299 + Viscosity (mPa s) = 0.89016 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.372e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.700e-03 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -6.497e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -23.76 Iterations = 5 @@ -3607,7 +3573,7 @@ Initial solution 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.055e-03 1.012e-03 -2.977 -2.995 -0.018 -4.10 H+ 1.040e-11 1.000e-11 -10.983 -11.000 -0.017 0.00 @@ -3663,26 +3629,25 @@ Initial solution 2. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 189 - Density (g/cm³) = 0.99715 + Specific Conductance (µS/cm, 25°C) = 189 + Density (g/cm³) = 0.99715 Volume (L) = 1.00302 + Viscosity (mPa s) = 0.89005 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.333e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 9.863e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.665e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.92 - Iterations = 7 + Iterations = 7 (12 overall) Total H = 1.110150e+02 Total O = 5.550878e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.055e-07 1.012e-07 -6.977 -6.995 -0.018 -4.10 H+ 1.039e-07 1.000e-07 -6.983 -7.000 -0.017 0.00 @@ -3738,26 +3703,25 @@ Initial solution 3. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 189 - Density (g/cm³) = 0.99712 + Specific Conductance (µS/cm, 25°C) = 189 + Density (g/cm³) = 0.99712 Volume (L) = 1.00299 + Viscosity (mPa s) = 0.89010 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.333e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.178e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 2.666e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.99 - Iterations = 7 + Iterations = 7 (19 overall) Total H = 1.110125e+02 Total O = 5.550624e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.055e-07 1.012e-07 -6.977 -6.995 -0.018 -4.10 H+ 1.039e-07 1.000e-07 -6.983 -7.000 -0.017 0.00 @@ -3813,26 +3777,25 @@ Initial solution 4. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89002 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.229e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.131e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -2.394e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -9.74 - Iterations = 6 + Iterations = 6 (25 overall) Total H = 1.110125e+02 Total O = 5.550624e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 @@ -3882,7 +3845,3 @@ End of simulation. Reading input data for simulation 12. ------------------------------------- ------------------------------- -End of Run after 0.27 Seconds. ------------------------------- - diff --git a/ex6A-B.sel b/ex6A-B.sel index 7e1a8690..dbbd6029 100644 --- a/ex6A-B.sel +++ b/ex6A-B.sel @@ -1,22 +1,22 @@ 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+03 -6.9974e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990 2 react 1 -99 0 1 7.00369 10.3679 -7.5756e+00 -7.0037e+00 -7.0990e+00 1.0000e+01 -2.6579e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.8080 -10.6919 -14.6949 - 3 react 1 -99 0 1 8.20884 9.16277 -5.6626e+00 -8.2088e+00 -5.1950e+00 1.7849e-06 1.7849e-06 1.0000e+01 -2.1784e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8618 -5.8648 - 4 react 1 -99 0 1 9.10706 8.26451 -4.6991e+00 -9.1071e+00 -4.4650e+00 0.0000e+00 0.0000e+00 9.7604e-06 9.7604e-06 1.0000e+01 -2.0101e-05 0.0000e+00 0.0000e+00 -0.7300 0.0000 0.0000 -2.5429 - 5 react 1 -99 0 1 9.38811 7.98324 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.9998e+00 -1.9091e-04 -2.0015 -0.7195 0.0000 0.0000 + 3 react 1 -99 0 1 8.20884 9.16278 -5.6626e+00 -8.2088e+00 -5.1950e+00 1.7849e-06 1.7849e-06 1.0000e+01 -2.1784e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.8618 -5.8648 + 4 react 1 -99 0 1 9.10706 8.26456 -4.6991e+00 -9.1071e+00 -4.4650e+00 0.0000e+00 0.0000e+00 9.7604e-06 9.7604e-06 1.0000e+01 -2.0101e-05 0.0000e+00 0.0000e+00 -0.7300 -0.0000 0.0000 -2.5429 + 5 react 1 -99 0 1 9.38811 7.98342 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.9998e+00 -1.9091e-04 -2.0015 -0.7195 0.0000 0.0000 6 react 1 -99 0 1 8.35063 9.021 -5.5202e+00 -8.3506e+00 -5.1950e+00 1.0000e+01 -3.0245e-06 1.0000e+00 1.2397e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0000 -1.5776 -5.5806 7 react 1 -99 0 1 9.06827 -3.25856 -4.6603e+00 -9.0683e+00 -4.2503e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2815e-05 1.0000e+00 1.0830e-05 0.0000e+00 0.0000e+00 -0.9448 0.0000 0.0000 -2.1135 8 react 1 -99 0 1 7.02917 -1.25493 -7.3981e+00 -7.0292e+00 -6.9215e+00 1.1996e-08 1.1996e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9565 -13.9595 8 react 1 -99 0 2 7.10321 11.4626 -7.0971e+00 -7.1032e+00 -6.6206e+00 4.7312e-08 4.7312e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6787 -12.6817 8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+00 -7.2381e+00 -6.3199e+00 1.1631e-07 1.1631e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.2497 -7.3406 -11.3436 8 react 1 -99 0 4 7.44792 -1.59012 -6.4952e+00 -7.4479e+00 -6.0195e+00 2.5047e-07 2.5047e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6490 -5.9288 -9.9318 - 8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+00 -7.7109e+00 -5.7200e+00 5.1404e-07 5.1404e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.0500 -4.4663 -8.4693 + 8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+00 -7.7109e+00 -5.7200e+00 5.1404e-07 5.1404e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.0500 -4.4663 -8.4693 8 react 1 -99 0 6 7.89183 9.81356 -6.0005e+00 -7.8918e+00 -5.5278e+00 8.0972e-07 8.0972e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6657 -3.5152 -7.5182 8 react 1 -99 0 7 8.17443 9.60703 -5.6997e+00 -8.1744e+00 -5.2313e+00 1.6364e-06 1.6364e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0727 -2.0422 -6.0452 - 8 react 1 -99 0 8 8.48037 -2.7668 -5.3990e+00 -8.4804e+00 -5.0859e+00 0.0000e+00 0.0000e+00 1.7143e-06 1.7143e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1091 0.0000 -1.3266 -5.1114 - 8 react 1 -99 0 9 8.77515 8.98491 -5.0983e+00 -8.7752e+00 -4.8164e+00 0.0000e+00 0.0000e+00 3.6971e-06 3.6971e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3786 -0.0000 -0.7312 -3.9771 - 8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+00 -9.0313e+00 -4.5510e+00 0.0000e+00 0.0000e+00 7.7032e-06 7.7032e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6440 -0.0000 -0.1746 -2.8896 - 8 react 1 -99 0 11 9.07064 8.46951 -4.6626e+00 -9.0706e+00 -4.2614e+00 0.0000e+00 0.0000e+00 6.2948e-07 6.2948e-07 1.0136e-05 1.0136e-05 0.0000e+00 0.0000e+00 -0.9336 0.0000 -0.0000 -2.1358 - 8 react 1 -99 0 12 9.22303 8.39578 -4.3726e+00 -9.2230e+00 -3.9885e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3540 -0.2950 -0.0000 -1.2950 - 8 react 1 -99 0 13 9.30283 -3.51487 -4.1800e+00 -9.3028e+00 -3.8123e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6210 -0.4766 0.0000 -0.7610 - 8 react 1 -99 0 14 9.38811 8.43828 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.0932e-06 9.0932e-06 -2.0015 -0.7195 -0.0000 -0.0000 + 8 react 1 -99 0 8 8.48037 -2.7668 -5.3990e+00 -8.4804e+00 -5.0859e+00 0.0000e+00 0.0000e+00 1.7143e-06 1.7143e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1091 -0.0000 -1.3266 -5.1114 + 8 react 1 -99 0 9 8.77515 8.98491 -5.0983e+00 -8.7752e+00 -4.8164e+00 0.0000e+00 0.0000e+00 3.6971e-06 3.6971e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3786 0.0000 -0.7312 -3.9771 + 8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+00 -9.0313e+00 -4.5510e+00 0.0000e+00 0.0000e+00 7.7032e-06 7.7032e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6440 0.0000 -0.1746 -2.8896 + 8 react 1 -99 0 11 9.07064 8.46954 -4.6626e+00 -9.0706e+00 -4.2614e+00 0.0000e+00 0.0000e+00 6.2948e-07 6.2948e-07 1.0136e-05 1.0136e-05 0.0000e+00 0.0000e+00 -0.9336 -0.0000 -0.0000 -2.1358 + 8 react 1 -99 0 12 9.22303 8.39576 -4.3726e+00 -9.2230e+00 -3.9885e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3540 -0.2950 0.0000 -1.2950 + 8 react 1 -99 0 13 9.30283 -3.51489 -4.1800e+00 -9.3028e+00 -3.8123e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6210 -0.4766 0.0000 -0.7610 + 8 react 1 -99 0 14 9.38811 8.43829 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.0932e-06 9.0932e-06 -2.0015 -0.7195 0.0000 0.0000 diff --git a/ex7.out b/ex7.out index 928020a9..95b95625 100644 --- a/ex7.out +++ b/ex7.out @@ -74,16 +74,15 @@ Initial solution 1. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 0 - Density (g/cm³) = 0.99704 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89002 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.007e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.217e-09 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 Iterations = 0 @@ -93,7 +92,7 @@ Initial solution 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 @@ -142,15 +141,16 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03 pH = 6.971 Charge balance pe = -1.249 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 444 - Density (g/cm³) = 0.99738 + Specific Conductance (µS/cm, 25°C) = 453 + Density (g/cm³) = 0.99738 Volume (L) = 1.00304 + Viscosity (mPa s) = 0.89254 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.282e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.004e-03 Total CO2 (mol/kg) = 6.070e-03 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 @@ -160,29 +160,29 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.158e-07 1.069e-07 -6.936 -6.971 -0.035 0.00 - OH- 1.037e-07 9.467e-08 -6.984 -7.024 -0.040 -4.05 + OH- 1.037e-07 9.466e-08 -6.984 -7.024 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 -C(-4) 4.446e-25 - CH4 4.446e-25 4.453e-25 -24.352 -24.351 0.001 35.46 +C(-4) 4.416e-25 + CH4 4.416e-25 4.424e-25 -24.355 -24.354 0.001 35.46 C(4) 6.070e-03 - HCO3- 4.882e-03 4.475e-03 -2.311 -2.349 -0.038 24.75 - CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43 - CaHCO3+ 1.050e-04 9.634e-05 -3.979 -4.016 -0.037 9.71 - CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001 -14.60 - CO3-2 2.781e-06 1.963e-06 -5.556 -5.707 -0.151 -5.07 + HCO3- 4.882e-03 4.475e-03 -2.311 -2.349 -0.038 24.63 + CO2 1.075e-03 1.076e-03 -2.969 -2.968 0.000 34.43 + CaHCO3+ 1.050e-04 9.632e-05 -3.979 -4.016 -0.037 9.71 + CaCO3 5.554e-06 5.563e-06 -5.255 -5.255 0.001 -14.60 + CO3-2 2.780e-06 1.963e-06 -5.556 -5.707 -0.151 -3.84 (CO2)2 2.121e-08 2.125e-08 -7.673 -7.673 0.001 68.87 Ca 2.502e-03 - Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.151 -17.97 - CaHCO3+ 1.050e-04 9.634e-05 -3.979 -4.016 -0.037 9.71 - CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001 -14.60 - CaOH+ 2.865e-09 2.619e-09 -8.543 -8.582 -0.039 (0) -H(0) 5.092e-15 - H2 2.546e-15 2.550e-15 -14.594 -14.593 0.001 28.61 + Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.151 -17.97 + CaHCO3+ 1.050e-04 9.632e-05 -3.979 -4.016 -0.037 9.71 + CaCO3 5.554e-06 5.563e-06 -5.255 -5.255 0.001 -14.60 + CaOH+ 2.864e-09 2.618e-09 -8.543 -8.582 -0.039 (0) +H(0) 5.084e-15 + H2 2.542e-15 2.546e-15 -14.595 -14.594 0.001 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.194 -63.193 0.001 30.40 + O2 0.000e+00 0.000e+00 -63.193 -63.192 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -293,15 +293,16 @@ Reaction 1. pH = 6.832 Charge balance pe = -3.723 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 447 - Density (g/cm³) = 0.99738 + Specific Conductance (µS/cm, 25°C) = 456 + Density (g/cm³) = 0.99738 Volume (L) = 1.00306 + Viscosity (mPa s) = 0.89255 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.353e-03 + Ionic strength (mol/kgw) = 7.352e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.074e-03 + Total alkalinity (eq/kg) = 5.073e-03 Total CO2 (mol/kg) = 6.570e-03 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -312,24 +313,24 @@ Reaction 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.597e-07 1.474e-07 -6.797 -6.832 -0.035 0.00 - OH- 7.526e-08 6.867e-08 -7.123 -7.163 -0.040 -4.05 + OH- 7.527e-08 6.867e-08 -7.123 -7.163 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 5.001e-04 CH4 5.001e-04 5.009e-04 -3.301 -3.300 0.001 35.46 C(4) 6.570e-03 - HCO3- 4.955e-03 4.540e-03 -2.305 -2.343 -0.038 24.75 - CO2 1.502e-03 1.505e-03 -2.823 -2.823 0.001 34.43 - CaHCO3+ 1.064e-04 9.760e-05 -3.973 -4.011 -0.037 9.71 - CaCO3 4.083e-06 4.090e-06 -5.389 -5.388 0.001 -14.60 - CO3-2 2.050e-06 1.445e-06 -5.688 -5.840 -0.152 -5.06 - (CO2)2 4.148e-08 4.156e-08 -7.382 -7.381 0.001 68.87 + HCO3- 4.955e-03 4.540e-03 -2.305 -2.343 -0.038 24.63 + CO2 1.503e-03 1.504e-03 -2.823 -2.823 0.000 34.43 + CaHCO3+ 1.064e-04 9.758e-05 -3.973 -4.011 -0.037 9.71 + CaCO3 4.082e-06 4.089e-06 -5.389 -5.388 0.001 -14.60 + CO3-2 2.050e-06 1.445e-06 -5.688 -5.840 -0.152 -3.84 + (CO2)2 4.147e-08 4.154e-08 -7.382 -7.382 0.001 68.87 Ca 2.502e-03 - Ca+2 2.392e-03 1.685e-03 -2.621 -2.773 -0.152 -17.97 - CaHCO3+ 1.064e-04 9.760e-05 -3.973 -4.011 -0.037 9.71 - CaCO3 4.083e-06 4.090e-06 -5.389 -5.388 0.001 -14.60 + Ca+2 2.391e-03 1.685e-03 -2.621 -2.773 -0.152 -17.97 + CaHCO3+ 1.064e-04 9.758e-05 -3.973 -4.011 -0.037 9.71 + CaCO3 4.082e-06 4.089e-06 -5.389 -5.388 0.001 -14.60 CaOH+ 2.076e-09 1.897e-09 -8.683 -8.722 -0.039 (0) H(0) 8.575e-10 H2 4.288e-10 4.295e-10 -9.368 -9.367 0.001 28.61 @@ -396,17 +397,18 @@ Reaction 1. ----------------------------Description of solution---------------------------- - pH = 6.728 Charge balance + pH = 6.729 Charge balance pe = -3.644 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 449 - Density (g/cm³) = 0.99738 + Specific Conductance (µS/cm, 25°C) = 459 + Density (g/cm³) = 0.99738 Volume (L) = 1.00310 + Viscosity (mPa s) = 0.89257 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.422e-03 + Ionic strength (mol/kgw) = 7.421e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.144e-03 + Total alkalinity (eq/kg) = 5.143e-03 Total CO2 (mol/kg) = 7.070e-03 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -417,36 +419,36 @@ Reaction 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 2.025e-07 1.869e-07 -6.693 -6.728 -0.035 0.00 - OH- 5.939e-08 5.416e-08 -7.226 -7.266 -0.040 -4.05 + H+ 2.025e-07 1.868e-07 -6.694 -6.729 -0.035 0.00 + OH- 5.939e-08 5.417e-08 -7.226 -7.266 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.000e-03 CH4 1.000e-03 1.002e-03 -3.000 -2.999 0.001 35.46 C(4) 7.070e-03 - HCO3- 5.026e-03 4.604e-03 -2.299 -2.337 -0.038 24.75 - CO2 1.931e-03 1.934e-03 -2.714 -2.713 0.001 34.43 - CaHCO3+ 1.077e-04 9.880e-05 -3.968 -4.005 -0.038 9.71 + HCO3- 5.026e-03 4.603e-03 -2.299 -2.337 -0.038 24.63 + CO2 1.932e-03 1.934e-03 -2.714 -2.714 0.000 34.43 + CaHCO3+ 1.077e-04 9.878e-05 -3.968 -4.005 -0.038 9.71 CaCO3 3.260e-06 3.265e-06 -5.487 -5.486 0.001 -14.60 - CO3-2 1.642e-06 1.156e-06 -5.785 -5.937 -0.152 -5.06 - (CO2)2 6.856e-08 6.868e-08 -7.164 -7.163 0.001 68.87 + CO3-2 1.642e-06 1.156e-06 -5.785 -5.937 -0.152 -3.84 + (CO2)2 6.852e-08 6.864e-08 -7.164 -7.163 0.001 68.87 Ca 2.502e-03 Ca+2 2.391e-03 1.682e-03 -2.621 -2.774 -0.153 -17.97 - CaHCO3+ 1.077e-04 9.880e-05 -3.968 -4.005 -0.038 9.71 + CaHCO3+ 1.077e-04 9.878e-05 -3.968 -4.005 -0.038 9.71 CaCO3 3.260e-06 3.265e-06 -5.487 -5.486 0.001 -14.60 CaOH+ 1.635e-09 1.494e-09 -8.786 -8.826 -0.039 (0) H(0) 9.577e-10 - H2 4.788e-10 4.797e-10 -9.320 -9.319 0.001 28.61 + H2 4.789e-10 4.797e-10 -9.320 -9.319 0.001 28.61 N(-3) 1.398e-04 NH4+ 1.394e-04 1.268e-04 -3.856 -3.897 -0.041 (0) - NH3 3.861e-07 3.867e-07 -6.413 -6.413 0.001 (0) + NH3 3.861e-07 3.868e-07 -6.413 -6.413 0.001 (0) N(0) 2.492e-07 N2 1.246e-07 1.248e-07 -6.904 -6.904 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -62.399 -62.440 -0.041 25.02 + NO2- 0.000e+00 0.000e+00 -62.399 -62.440 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.800 -84.841 -0.041 29.54 + NO3- 0.000e+00 0.000e+00 -84.800 -84.841 -0.040 29.54 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.743 -73.742 0.001 30.40 @@ -503,51 +505,52 @@ Reaction 1. pH = 6.647 Charge balance pe = -3.574 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 452 - Density (g/cm³) = 0.99738 + Specific Conductance (µS/cm, 25°C) = 462 + Density (g/cm³) = 0.99738 Volume (L) = 1.00313 + Viscosity (mPa s) = 0.89258 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.491e-03 + Ionic strength (mol/kgw) = 7.490e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.214e-03 + Total alkalinity (eq/kg) = 5.213e-03 Total CO2 (mol/kg) = 7.570e-03 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 + Iterations = 14 Total H = 1.110191e+02 Total O = 5.552386e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 2.443e-07 2.253e-07 -6.612 -6.647 -0.035 0.00 - OH- 4.926e-08 4.491e-08 -7.307 -7.348 -0.040 -4.05 + OH- 4.927e-08 4.492e-08 -7.307 -7.348 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.500e-03 CH4 1.500e-03 1.503e-03 -2.824 -2.823 0.001 35.46 C(4) 7.570e-03 - HCO3- 5.096e-03 4.666e-03 -2.293 -2.331 -0.038 24.75 - CO2 2.360e-03 2.364e-03 -2.627 -2.626 0.001 34.43 - CaHCO3+ 1.090e-04 9.997e-05 -3.962 -4.000 -0.038 9.71 + HCO3- 5.096e-03 4.666e-03 -2.293 -2.331 -0.038 24.63 + CO2 2.361e-03 2.364e-03 -2.627 -2.626 0.000 34.43 + CaHCO3+ 1.090e-04 9.995e-05 -3.963 -4.000 -0.038 9.71 CaCO3 2.735e-06 2.740e-06 -5.563 -5.562 0.001 -14.60 - CO3-2 1.382e-06 9.713e-07 -5.860 -6.013 -0.153 -5.06 - (CO2)2 1.024e-07 1.026e-07 -6.990 -6.989 0.001 68.87 + CO3-2 1.382e-06 9.714e-07 -5.860 -6.013 -0.153 -3.84 + (CO2)2 1.024e-07 1.025e-07 -6.990 -6.989 0.001 68.87 Ca 2.502e-03 Ca+2 2.390e-03 1.679e-03 -2.622 -2.775 -0.153 -17.97 - CaHCO3+ 1.090e-04 9.997e-05 -3.962 -4.000 -0.038 9.71 + CaHCO3+ 1.090e-04 9.995e-05 -3.963 -4.000 -0.038 9.71 CaCO3 2.735e-06 2.740e-06 -5.563 -5.562 0.001 -14.60 - CaOH+ 1.354e-09 1.236e-09 -8.868 -8.908 -0.039 (0) + CaOH+ 1.354e-09 1.237e-09 -8.868 -8.908 -0.039 (0) H(0) 1.008e-09 - H2 5.040e-10 5.048e-10 -9.298 -9.297 0.001 28.61 + H2 5.040e-10 5.049e-10 -9.298 -9.297 0.001 28.61 N(-3) 2.097e-04 NH4+ 2.092e-04 1.903e-04 -3.679 -3.721 -0.041 (0) - NH3 4.803e-07 4.812e-07 -6.318 -6.318 0.001 (0) -N(0) 3.309e-07 - N2 1.654e-07 1.657e-07 -6.781 -6.781 0.001 29.29 + NH3 4.805e-07 4.813e-07 -6.318 -6.318 0.001 (0) +N(0) 3.310e-07 + N2 1.655e-07 1.658e-07 -6.781 -6.781 0.001 29.29 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.452 -62.493 -0.041 25.02 N(5) 0.000e+00 @@ -605,10 +608,10 @@ Total pressure: 1.10 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.01 9.865e-01 0.998 0.000e+00 4.503e-04 4.503e-04 -CO2(g) -1.09 8.152e-02 0.994 0.000e+00 3.721e-05 3.721e-05 +CH4(g) -0.01 9.866e-01 0.998 0.000e+00 4.502e-04 4.502e-04 +CO2(g) -1.09 8.149e-02 0.994 0.000e+00 3.719e-05 3.719e-05 H2O(g) -1.50 3.157e-02 0.995 0.000e+00 1.441e-05 1.441e-05 -N2(g) -3.44 3.639e-04 1.000 0.000e+00 1.661e-07 1.661e-07 +N2(g) -3.44 3.640e-04 1.000 0.000e+00 1.661e-07 1.661e-07 -----------------------------Solution composition------------------------------ @@ -622,15 +625,16 @@ N2(g) -3.44 3.639e-04 1.000 0.000e+00 1.661e-07 1.661e-07 pH = 6.586 Charge balance pe = -3.506 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 455 - Density (g/cm³) = 0.99738 + Specific Conductance (µS/cm, 25°C) = 465 + Density (g/cm³) = 0.99739 Volume (L) = 1.00315 + Viscosity (mPa s) = 0.89260 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.558e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 5.283e-03 - Total CO2 (mol/kg) = 8.032e-03 - Temperature (°C) = 25.00 + Total CO2 (mol/kg) = 8.033e-03 + Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -641,34 +645,34 @@ N2(g) -3.44 3.639e-04 1.000 0.000e+00 1.661e-07 1.661e-07 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 2.813e-07 2.594e-07 -6.551 -6.586 -0.035 0.00 - OH- 4.281e-08 3.902e-08 -7.368 -7.409 -0.040 -4.05 + H+ 2.813e-07 2.593e-07 -6.551 -6.586 -0.035 0.00 + OH- 4.282e-08 3.903e-08 -7.368 -7.409 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.550e-03 CH4 1.550e-03 1.553e-03 -2.810 -2.809 0.001 35.46 -C(4) 8.032e-03 - HCO3- 5.165e-03 4.728e-03 -2.287 -2.325 -0.038 24.75 - CO2 2.753e-03 2.758e-03 -2.560 -2.559 0.001 34.43 +C(4) 8.033e-03 + HCO3- 5.165e-03 4.728e-03 -2.287 -2.325 -0.038 24.63 + CO2 2.753e-03 2.757e-03 -2.560 -2.560 0.000 34.43 CaHCO3+ 1.103e-04 1.011e-04 -3.957 -3.995 -0.038 9.72 - CaCO3 2.403e-06 2.407e-06 -5.619 -5.618 0.001 -14.60 - CO3-2 1.218e-06 8.550e-07 -5.914 -6.068 -0.154 -5.06 - (CO2)2 1.393e-07 1.396e-07 -6.856 -6.855 0.001 68.87 + CaCO3 2.403e-06 2.408e-06 -5.619 -5.618 0.001 -14.60 + CO3-2 1.218e-06 8.551e-07 -5.914 -6.068 -0.154 -3.83 + (CO2)2 1.392e-07 1.395e-07 -6.856 -6.855 0.001 68.87 Ca 2.502e-03 Ca+2 2.389e-03 1.676e-03 -2.622 -2.776 -0.154 -17.96 CaHCO3+ 1.103e-04 1.011e-04 -3.957 -3.995 -0.038 9.72 - CaCO3 2.403e-06 2.407e-06 -5.619 -5.618 0.001 -14.60 + CaCO3 2.403e-06 2.408e-06 -5.619 -5.618 0.001 -14.60 CaOH+ 1.175e-09 1.072e-09 -8.930 -8.970 -0.040 (0) -H(0) 9.778e-10 - H2 4.889e-10 4.898e-10 -9.311 -9.310 0.001 28.61 +H(0) 9.779e-10 + H2 4.890e-10 4.898e-10 -9.311 -9.310 0.001 28.61 N(-3) 2.792e-04 NH4+ 2.786e-04 2.533e-04 -3.555 -3.596 -0.041 (0) - NH3 5.556e-07 5.565e-07 -6.255 -6.254 0.001 (0) -N(0) 4.848e-07 - N2 2.424e-07 2.428e-07 -6.616 -6.615 0.001 29.29 + NH3 5.557e-07 5.567e-07 -6.255 -6.254 0.001 (0) +N(0) 4.849e-07 + N2 2.424e-07 2.429e-07 -6.615 -6.615 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -62.411 -62.452 -0.041 25.02 + NO2- 0.000e+00 0.000e+00 -62.411 -62.451 -0.041 25.02 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -84.821 -84.862 -0.041 29.54 O(0) 0.000e+00 @@ -724,10 +728,10 @@ Total pressure: 1.10 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.03 9.436e-01 0.998 0.000e+00 2.520e-03 2.520e-03 -CO2(g) -0.91 1.238e-01 0.994 0.000e+00 3.307e-04 3.307e-04 -H2O(g) -1.50 3.158e-02 0.995 0.000e+00 8.433e-05 8.433e-05 -N2(g) -3.01 9.673e-04 1.000 0.000e+00 2.583e-06 2.583e-06 +CH4(g) -0.03 9.437e-01 0.998 0.000e+00 2.520e-03 2.520e-03 +CO2(g) -0.91 1.238e-01 0.994 0.000e+00 3.306e-04 3.306e-04 +H2O(g) -1.50 3.158e-02 0.995 0.000e+00 8.432e-05 8.432e-05 +N2(g) -3.01 9.676e-04 1.000 0.000e+00 2.584e-06 2.584e-06 -----------------------------Solution composition------------------------------ @@ -741,15 +745,16 @@ N2(g) -3.01 9.673e-04 1.000 0.000e+00 2.583e-06 2.583e-06 pH = 6.426 Charge balance pe = -3.321 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 465 - Density (g/cm³) = 0.99741 + Specific Conductance (µS/cm, 25°C) = 475 + Density (g/cm³) = 0.99742 Volume (L) = 1.00319 + Viscosity (mPa s) = 0.89266 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.825e-03 + Ionic strength (mol/kgw) = 7.824e-03 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 5.558e-03 + Total alkalinity (eq/kg) = 5.557e-03 Total CO2 (mol/kg) = 9.737e-03 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -760,32 +765,32 @@ N2(g) -3.01 9.673e-04 1.000 0.000e+00 2.583e-06 2.583e-06 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 4.070e-07 3.749e-07 -6.390 -6.426 -0.036 0.00 - OH- 2.967e-08 2.700e-08 -7.528 -7.569 -0.041 -4.05 + H+ 4.069e-07 3.747e-07 -6.391 -6.426 -0.036 0.00 + OH- 2.968e-08 2.701e-08 -7.528 -7.569 -0.041 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.483e-03 CH4 1.483e-03 1.485e-03 -2.829 -2.828 0.001 35.46 C(4) 9.737e-03 - HCO3- 5.437e-03 4.970e-03 -2.265 -2.304 -0.039 24.75 - CO2 4.182e-03 4.189e-03 -2.379 -2.378 0.001 34.43 + HCO3- 5.436e-03 4.969e-03 -2.265 -2.304 -0.039 24.63 + CO2 4.182e-03 4.187e-03 -2.379 -2.378 0.001 34.43 CaHCO3+ 1.153e-04 1.055e-04 -3.938 -3.977 -0.038 9.72 - CaCO3 1.735e-06 1.739e-06 -5.761 -5.760 0.001 -14.60 - CO3-2 8.906e-07 6.218e-07 -6.050 -6.206 -0.156 -5.05 - (CO2)2 3.215e-07 3.221e-07 -6.493 -6.492 0.001 68.87 + CaCO3 1.736e-06 1.739e-06 -5.761 -5.760 0.001 -14.60 + CO3-2 8.908e-07 6.220e-07 -6.050 -6.206 -0.156 -3.83 + (CO2)2 3.213e-07 3.218e-07 -6.493 -6.492 0.001 68.87 Ca 2.502e-03 Ca+2 2.385e-03 1.664e-03 -2.623 -2.779 -0.156 -17.96 CaHCO3+ 1.153e-04 1.055e-04 -3.938 -3.977 -0.038 9.72 - CaCO3 1.735e-06 1.739e-06 -5.761 -5.760 0.001 -14.60 - CaOH+ 8.082e-10 7.366e-10 -9.092 -9.133 -0.040 (0) -H(0) 8.710e-10 + CaCO3 1.736e-06 1.739e-06 -5.761 -5.760 0.001 -14.60 + CaOH+ 8.084e-10 7.368e-10 -9.092 -9.133 -0.040 (0) +H(0) 8.711e-10 H2 4.355e-10 4.363e-10 -9.361 -9.360 0.001 28.61 N(-3) 5.536e-04 NH4+ 5.528e-04 5.018e-04 -3.257 -3.299 -0.042 (0) - NH3 7.615e-07 7.628e-07 -6.118 -6.118 0.001 (0) -N(0) 1.288e-06 - N2 6.442e-07 6.454e-07 -6.191 -6.190 0.001 29.29 + NH3 7.617e-07 7.631e-07 -6.118 -6.117 0.001 (0) +N(0) 1.289e-06 + N2 6.444e-07 6.456e-07 -6.191 -6.190 0.001 29.29 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.282 -62.324 -0.041 25.02 N(5) 0.000e+00 @@ -843,10 +848,10 @@ Total pressure: 1.10 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.06 8.730e-01 0.998 0.000e+00 6.645e-03 6.645e-03 -CO2(g) -0.72 1.928e-01 0.994 0.000e+00 1.467e-03 1.467e-03 -H2O(g) -1.50 3.159e-02 0.994 0.000e+00 2.405e-04 2.405e-04 -N2(g) -2.58 2.646e-03 1.000 0.000e+00 2.014e-05 2.014e-05 +CH4(g) -0.06 8.731e-01 0.998 0.000e+00 6.645e-03 6.645e-03 +CO2(g) -0.72 1.927e-01 0.994 0.000e+00 1.466e-03 1.466e-03 +H2O(g) -1.50 3.159e-02 0.994 0.000e+00 2.404e-04 2.404e-04 +N2(g) -2.58 2.647e-03 1.000 0.000e+00 2.014e-05 2.014e-05 -----------------------------Solution composition------------------------------ @@ -860,51 +865,52 @@ N2(g) -2.58 2.646e-03 1.000 0.000e+00 2.014e-05 2.014e-05 pH = 6.272 Charge balance pe = -3.139 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 484 - Density (g/cm³) = 0.99747 + Specific Conductance (µS/cm, 25°C) = 496 + Density (g/cm³) = 0.99747 Volume (L) = 1.00327 + Viscosity (mPa s) = 0.89277 Activity of water = 1.000 - Ionic strength (mol/kgw) = 8.330e-03 + Ionic strength (mol/kgw) = 8.329e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.080e-03 Total CO2 (mol/kg) = 1.259e-02 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 23 Total H = 1.110207e+02 Total O = 5.553368e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.813e-07 5.342e-07 -6.236 -6.272 -0.037 0.00 - OH- 2.087e-08 1.894e-08 -7.680 -7.723 -0.042 -4.04 + H+ 5.811e-07 5.340e-07 -6.236 -6.272 -0.037 0.00 + OH- 2.088e-08 1.895e-08 -7.680 -7.722 -0.042 -4.04 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 C(-4) 1.372e-03 CH4 1.372e-03 1.374e-03 -2.863 -2.862 0.001 35.46 C(4) 1.259e-02 - CO2 6.507e-03 6.520e-03 -2.187 -2.186 0.001 34.43 - HCO3- 5.952e-03 5.427e-03 -2.225 -2.265 -0.040 24.76 + CO2 6.509e-03 6.517e-03 -2.187 -2.186 0.001 34.43 + HCO3- 5.951e-03 5.427e-03 -2.225 -2.265 -0.040 24.64 CaHCO3+ 1.245e-04 1.137e-04 -3.905 -3.944 -0.039 9.72 CaCO3 1.312e-06 1.314e-06 -5.882 -5.881 0.001 -14.60 - (CO2)2 7.787e-07 7.802e-07 -6.109 -6.108 0.001 68.87 - CO3-2 6.891e-07 4.765e-07 -6.162 -6.322 -0.160 -5.04 + (CO2)2 7.781e-07 7.796e-07 -6.109 -6.108 0.001 68.87 + CO3-2 6.893e-07 4.766e-07 -6.162 -6.322 -0.160 -3.82 Ca 2.502e-03 Ca+2 2.376e-03 1.642e-03 -2.624 -2.785 -0.161 -17.95 CaHCO3+ 1.245e-04 1.137e-04 -3.905 -3.944 -0.039 9.72 CaCO3 1.312e-06 1.314e-06 -5.882 -5.881 0.001 -14.60 - CaOH+ 5.609e-10 5.099e-10 -9.251 -9.293 -0.041 (0) -H(0) 7.647e-10 - H2 3.823e-10 3.831e-10 -9.418 -9.417 0.001 28.61 + CaOH+ 5.610e-10 5.100e-10 -9.251 -9.292 -0.041 (0) +H(0) 7.648e-10 + H2 3.824e-10 3.831e-10 -9.417 -9.417 0.001 28.61 N(-3) 1.076e-03 - NH4+ 1.075e-03 9.732e-04 -2.968 -3.012 -0.043 (0) - NH3 1.036e-06 1.038e-06 -5.985 -5.984 0.001 (0) -N(0) 3.524e-06 - N2 1.762e-06 1.766e-06 -5.754 -5.753 0.001 29.29 + NH4+ 1.075e-03 9.732e-04 -2.969 -3.012 -0.043 (0) + NH3 1.036e-06 1.038e-06 -5.984 -5.984 0.001 (0) +N(0) 3.525e-06 + N2 1.763e-06 1.766e-06 -5.754 -5.753 0.001 29.29 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.132 -62.174 -0.043 25.02 N(5) 0.000e+00 @@ -962,16 +968,16 @@ Total pressure: 1.10 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.11 7.772e-01 0.998 0.000e+00 1.489e-02 1.489e-02 -CO2(g) -0.55 2.837e-01 0.994 0.000e+00 5.435e-03 5.435e-03 -H2O(g) -1.50 3.161e-02 0.994 0.000e+00 6.055e-04 6.055e-04 -N2(g) -2.13 7.472e-03 1.000 0.000e+00 1.432e-04 1.432e-04 +CH4(g) -0.11 7.773e-01 0.998 0.000e+00 1.489e-02 1.489e-02 +CO2(g) -0.55 2.836e-01 0.994 0.000e+00 5.433e-03 5.433e-03 +H2O(g) -1.50 3.161e-02 0.994 0.000e+00 6.054e-04 6.054e-04 +N2(g) -2.13 7.474e-03 1.000 0.000e+00 1.432e-04 1.432e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.775e-02 1.774e-02 + C 1.775e-02 1.775e-02 Ca 2.502e-03 2.502e-03 N 1.954e-03 1.954e-03 @@ -979,53 +985,54 @@ N2(g) -2.13 7.472e-03 1.000 0.000e+00 1.432e-04 1.432e-04 pH = 6.161 Charge balance pe = -3.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 516 - Density (g/cm³) = 0.99755 + Specific Conductance (µS/cm, 25°C) = 531 + Density (g/cm³) = 0.99755 Volume (L) = 1.00337 + Viscosity (mPa s) = 0.89296 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.168e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.948e-03 - Total CO2 (mol/kg) = 1.652e-02 - Temperature (°C) = 25.00 + Total CO2 (mol/kg) = 1.653e-02 + Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.110224e+02 - Total O = 5.554138e+01 + Total O = 5.554139e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.535e-07 6.903e-07 -6.123 -6.161 -0.038 0.00 - OH- 1.622e-08 1.466e-08 -7.790 -7.834 -0.044 -4.04 + H+ 7.533e-07 6.901e-07 -6.123 -6.161 -0.038 0.00 + OH- 1.623e-08 1.466e-08 -7.790 -7.834 -0.044 -4.04 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 C(-4) 1.221e-03 - CH4 1.221e-03 1.223e-03 -2.913 -2.912 0.001 35.46 -C(4) 1.652e-02 - CO2 9.575e-03 9.596e-03 -2.019 -2.018 0.001 34.43 - HCO3- 6.805e-03 6.181e-03 -2.167 -2.209 -0.042 24.76 + CH4 1.221e-03 1.224e-03 -2.913 -2.912 0.001 35.46 +C(4) 1.653e-02 + CO2 9.579e-03 9.592e-03 -2.019 -2.018 0.001 34.43 + HCO3- 6.804e-03 6.181e-03 -2.167 -2.209 -0.042 24.64 CaHCO3+ 1.393e-04 1.267e-04 -3.856 -3.897 -0.041 9.72 - (CO2)2 1.687e-06 1.690e-06 -5.773 -5.772 0.001 68.87 + (CO2)2 1.685e-06 1.689e-06 -5.773 -5.772 0.001 68.87 CaCO3 1.131e-06 1.134e-06 -5.946 -5.946 0.001 -14.60 - CO3-2 6.169e-07 4.200e-07 -6.210 -6.377 -0.167 -5.03 + CO3-2 6.170e-07 4.201e-07 -6.210 -6.377 -0.167 -3.80 Ca 2.502e-03 - Ca+2 2.362e-03 1.607e-03 -2.627 -2.794 -0.167 -17.94 + Ca+2 2.361e-03 1.607e-03 -2.627 -2.794 -0.167 -17.94 CaHCO3+ 1.393e-04 1.267e-04 -3.856 -3.897 -0.041 9.72 CaCO3 1.131e-06 1.134e-06 -5.946 -5.946 0.001 -14.60 - CaOH+ 4.265e-10 3.861e-10 -9.370 -9.413 -0.043 (0) -H(0) 6.742e-10 - H2 3.371e-10 3.378e-10 -9.472 -9.471 0.001 28.61 + CaOH+ 4.266e-10 3.862e-10 -9.370 -9.413 -0.043 (0) +H(0) 6.743e-10 + H2 3.372e-10 3.379e-10 -9.472 -9.471 0.001 28.61 N(-3) 1.944e-03 NH4+ 1.942e-03 1.750e-03 -2.712 -2.757 -0.045 (0) NH3 1.442e-06 1.445e-06 -5.841 -5.840 0.001 (0) -N(0) 9.952e-06 - N2 4.976e-06 4.987e-06 -5.303 -5.302 0.001 29.29 +N(0) 9.954e-06 + N2 4.977e-06 4.988e-06 -5.303 -5.302 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.934 -61.979 -0.045 25.03 + NO2- 0.000e+00 0.000e+00 -61.934 -61.978 -0.045 25.03 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -84.183 -84.227 -0.045 29.55 O(0) 0.000e+00 @@ -1081,7 +1088,7 @@ Total pressure: 1.10 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.17 6.818e-01 0.998 0.000e+00 3.152e-02 3.152e-02 +CH4(g) -0.17 6.819e-01 0.998 0.000e+00 3.152e-02 3.152e-02 CO2(g) -0.43 3.697e-01 0.994 0.000e+00 1.709e-02 1.709e-02 H2O(g) -1.50 3.162e-02 0.993 0.000e+00 1.462e-03 1.462e-03 N2(g) -1.77 1.682e-02 1.000 0.000e+00 7.776e-04 7.776e-04 @@ -1090,57 +1097,58 @@ N2(g) -1.77 1.682e-02 1.000 0.000e+00 7.776e-04 7.776e-04 Elements Molality Moles - C 2.146e-02 2.145e-02 + C 2.146e-02 2.146e-02 Ca 2.502e-03 2.502e-03 N 2.925e-03 2.925e-03 ----------------------------Description of solution---------------------------- pH = 6.101 Charge balance - pe = -2.918 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 552 - Density (g/cm³) = 0.99763 + pe = -2.919 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 569 + Density (g/cm³) = 0.99763 Volume (L) = 1.00348 + Viscosity (mPa s) = 0.89316 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.010e-02 + Ionic strength (mol/kgw) = 1.009e-02 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 7.907e-03 Total CO2 (mol/kg) = 2.039e-02 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.110249e+02 - Total O = 5.554921e+01 + Total O = 5.554922e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.688e-07 7.932e-07 -6.061 -6.101 -0.040 0.00 + H+ 8.686e-07 7.931e-07 -6.061 -6.101 -0.040 0.00 OH- 1.418e-08 1.276e-08 -7.848 -7.894 -0.046 -4.03 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 C(-4) 1.071e-03 CH4 1.071e-03 1.073e-03 -2.970 -2.969 0.001 35.46 C(4) 2.039e-02 - CO2 1.248e-02 1.251e-02 -1.904 -1.903 0.001 34.43 - HCO3- 7.748e-03 7.009e-03 -2.111 -2.154 -0.043 24.77 - CaHCO3+ 1.550e-04 1.405e-04 -3.810 -3.852 -0.043 9.72 - (CO2)2 2.864e-06 2.870e-06 -5.543 -5.542 0.001 68.87 + CO2 1.248e-02 1.250e-02 -1.904 -1.903 0.001 34.43 + HCO3- 7.747e-03 7.009e-03 -2.111 -2.154 -0.043 24.65 + CaHCO3+ 1.550e-04 1.404e-04 -3.810 -3.853 -0.043 9.72 + (CO2)2 2.862e-06 2.869e-06 -5.543 -5.542 0.001 68.87 CaCO3 1.091e-06 1.093e-06 -5.962 -5.961 0.001 -14.60 - CO3-2 6.186e-07 4.144e-07 -6.209 -6.383 -0.174 -5.01 + CO3-2 6.187e-07 4.145e-07 -6.209 -6.382 -0.174 -3.78 Ca 2.502e-03 - Ca+2 2.346e-03 1.571e-03 -2.630 -2.804 -0.174 -17.93 - CaHCO3+ 1.550e-04 1.405e-04 -3.810 -3.852 -0.043 9.72 + Ca+2 2.346e-03 1.570e-03 -2.630 -2.804 -0.174 -17.93 + CaHCO3+ 1.550e-04 1.404e-04 -3.810 -3.853 -0.043 9.72 CaCO3 1.091e-06 1.093e-06 -5.962 -5.961 0.001 -14.60 - CaOH+ 3.643e-10 3.284e-10 -9.439 -9.484 -0.045 (0) + CaOH+ 3.643e-10 3.285e-10 -9.438 -9.484 -0.045 (0) H(0) 6.106e-10 H2 3.053e-10 3.060e-10 -9.515 -9.514 0.001 28.61 N(-3) 2.903e-03 NH4+ 2.901e-03 2.601e-03 -2.537 -2.585 -0.047 (0) - NH3 1.864e-06 1.869e-06 -5.729 -5.728 0.001 (0) + NH3 1.865e-06 1.869e-06 -5.729 -5.728 0.001 (0) N(0) 2.240e-05 N2 1.120e-05 1.123e-05 -4.951 -4.950 0.001 29.29 N(3) 0.000e+00 @@ -1201,7 +1209,7 @@ Total pressure: 1.10 atmospheres (Peng-Robinson calculation) Component log P P phi Initial Final Delta CH4(g) -0.21 6.176e-01 0.998 0.000e+00 6.350e-02 6.350e-02 -CO2(g) -0.37 4.254e-01 0.994 0.000e+00 4.374e-02 4.374e-02 +CO2(g) -0.37 4.254e-01 0.994 0.000e+00 4.373e-02 4.373e-02 H2O(g) -1.50 3.163e-02 0.993 0.000e+00 3.252e-03 3.252e-03 N2(g) -1.60 2.536e-02 1.001 0.000e+00 2.607e-03 2.607e-03 @@ -1209,7 +1217,7 @@ N2(g) -1.60 2.536e-02 1.001 0.000e+00 2.607e-03 2.607e-03 Elements Molality Moles - C 2.383e-02 2.383e-02 + C 2.384e-02 2.384e-02 Ca 2.502e-03 2.502e-03 N 3.536e-03 3.535e-03 @@ -1217,48 +1225,49 @@ N2(g) -1.60 2.536e-02 1.001 0.000e+00 2.607e-03 2.607e-03 pH = 6.071 Charge balance pe = -2.875 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 574 - Density (g/cm³) = 0.99768 + Specific Conductance (µS/cm, 25°C) = 593 + Density (g/cm³) = 0.99768 Volume (L) = 1.00356 + Viscosity (mPa s) = 0.89329 Activity of water = 0.999 - Ionic strength (mol/kgw) = 1.068e-02 + Ionic strength (mol/kgw) = 1.067e-02 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 8.506e-03 - Total CO2 (mol/kg) = 2.286e-02 - Temperature (°C) = 25.00 + Total CO2 (mol/kg) = 2.287e-02 + Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.110282e+02 - Total O = 5.555513e+01 + Total O = 5.555515e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.329e-07 8.501e-07 -6.030 -6.071 -0.040 0.00 - OH- 1.326e-08 1.190e-08 -7.877 -7.924 -0.047 -4.03 + H+ 9.328e-07 8.501e-07 -6.030 -6.071 -0.040 0.00 + OH- 1.327e-08 1.190e-08 -7.877 -7.924 -0.047 -4.03 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 -C(-4) 9.698e-04 - CH4 9.698e-04 9.722e-04 -3.013 -3.012 0.001 35.46 -C(4) 2.286e-02 - CO2 1.435e-02 1.439e-02 -1.843 -1.842 0.001 34.43 - HCO3- 8.337e-03 7.525e-03 -2.079 -2.124 -0.045 24.77 +C(-4) 9.699e-04 + CH4 9.699e-04 9.723e-04 -3.013 -3.012 0.001 35.46 +C(4) 2.287e-02 + CO2 1.436e-02 1.439e-02 -1.843 -1.842 0.001 34.43 + HCO3- 8.337e-03 7.524e-03 -2.079 -2.124 -0.045 24.66 CaHCO3+ 1.645e-04 1.487e-04 -3.784 -3.828 -0.044 9.73 - (CO2)2 3.790e-06 3.800e-06 -5.421 -5.420 0.001 68.87 + (CO2)2 3.789e-06 3.799e-06 -5.421 -5.420 0.001 68.87 CaCO3 1.078e-06 1.080e-06 -5.967 -5.966 0.001 -14.60 - CO3-2 6.257e-07 4.151e-07 -6.204 -6.382 -0.178 -5.00 + CO3-2 6.257e-07 4.152e-07 -6.204 -6.382 -0.178 -3.76 Ca 2.502e-03 - Ca+2 2.337e-03 1.549e-03 -2.631 -2.810 -0.178 -17.92 + Ca+2 2.336e-03 1.549e-03 -2.631 -2.810 -0.178 -17.92 CaHCO3+ 1.645e-04 1.487e-04 -3.784 -3.828 -0.044 9.73 CaCO3 1.078e-06 1.080e-06 -5.967 -5.966 0.001 -14.60 CaOH+ 3.362e-10 3.023e-10 -9.473 -9.520 -0.046 (0) -H(0) 5.750e-10 +H(0) 5.751e-10 H2 2.875e-10 2.882e-10 -9.541 -9.540 0.001 28.61 N(-3) 3.502e-03 - NH4+ 3.500e-03 3.129e-03 -2.456 -2.505 -0.049 (0) + NH4+ 3.500e-03 3.130e-03 -2.456 -2.505 -0.049 (0) NH3 2.093e-06 2.098e-06 -5.679 -5.678 0.001 (0) N(0) 3.377e-05 N2 1.689e-05 1.693e-05 -4.772 -4.771 0.001 29.29 @@ -1321,14 +1330,14 @@ Component log P P phi Initial Final Delta CH4(g) -0.24 5.807e-01 0.998 0.000e+00 1.292e-01 1.292e-01 CO2(g) -0.34 4.570e-01 0.994 0.000e+00 1.017e-01 1.017e-01 -H2O(g) -1.50 3.163e-02 0.993 0.000e+00 7.040e-03 7.040e-03 +H2O(g) -1.50 3.163e-02 0.993 0.000e+00 7.039e-03 7.039e-03 N2(g) -1.51 3.067e-02 1.001 0.000e+00 6.826e-03 6.826e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.515e-02 2.515e-02 + C 2.516e-02 2.516e-02 Ca 2.502e-03 2.502e-03 N 3.849e-03 3.849e-03 @@ -1336,51 +1345,52 @@ N2(g) -1.51 3.067e-02 1.001 0.000e+00 6.826e-03 6.826e-03 pH = 6.054 Charge balance pe = -2.852 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 585 - Density (g/cm³) = 0.99771 + Specific Conductance (µS/cm, 25°C) = 605 + Density (g/cm³) = 0.99771 Volume (L) = 1.00364 + Viscosity (mPa s) = 0.89335 Activity of water = 0.999 Ionic strength (mol/kgw) = 1.097e-02 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 8.812e-03 - Total CO2 (mol/kg) = 2.424e-02 - Temperature (°C) = 25.00 + Total CO2 (mol/kg) = 2.425e-02 + Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.110340e+02 - Total O = 5.556042e+01 + Total O = 5.556044e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.693e-07 8.824e-07 -6.014 -6.054 -0.041 0.00 OH- 1.280e-08 1.147e-08 -7.893 -7.941 -0.048 -4.03 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 -C(-4) 9.118e-04 - CH4 9.118e-04 9.141e-04 -3.040 -3.039 0.001 35.46 -C(4) 2.424e-02 - CO2 1.542e-02 1.546e-02 -1.812 -1.811 0.001 34.43 - HCO3- 8.638e-03 7.787e-03 -2.064 -2.109 -0.045 24.78 +C(-4) 9.119e-04 + CH4 9.119e-04 9.142e-04 -3.040 -3.039 0.001 35.46 +C(4) 2.425e-02 + CO2 1.543e-02 1.546e-02 -1.812 -1.811 0.001 34.43 + HCO3- 8.638e-03 7.787e-03 -2.064 -2.109 -0.045 24.66 CaHCO3+ 1.693e-04 1.529e-04 -3.771 -3.816 -0.044 9.73 - (CO2)2 4.374e-06 4.385e-06 -5.359 -5.358 0.001 68.87 + (CO2)2 4.373e-06 4.384e-06 -5.359 -5.358 0.001 68.87 CaCO3 1.067e-06 1.070e-06 -5.972 -5.971 0.001 -14.60 - CO3-2 6.268e-07 4.139e-07 -6.203 -6.383 -0.180 -4.99 + CO3-2 6.268e-07 4.139e-07 -6.203 -6.383 -0.180 -3.76 Ca 2.502e-03 - Ca+2 2.332e-03 1.539e-03 -2.632 -2.813 -0.181 -17.91 + Ca+2 2.331e-03 1.539e-03 -2.632 -2.813 -0.181 -17.91 CaHCO3+ 1.693e-04 1.529e-04 -3.771 -3.816 -0.044 9.73 CaCO3 1.067e-06 1.070e-06 -5.972 -5.971 0.001 -14.60 - CaOH+ 3.221e-10 2.892e-10 -9.492 -9.539 -0.047 (0) -H(0) 5.561e-10 + CaOH+ 3.220e-10 2.892e-10 -9.492 -9.539 -0.047 (0) +H(0) 5.562e-10 H2 2.781e-10 2.788e-10 -9.556 -9.555 0.001 28.61 N(-3) 3.808e-03 - NH4+ 3.806e-03 3.398e-03 -2.420 -2.469 -0.049 (0) + NH4+ 3.806e-03 3.399e-03 -2.420 -2.469 -0.049 (0) NH3 2.189e-06 2.195e-06 -5.660 -5.659 0.001 (0) N(0) 4.085e-05 - N2 2.042e-05 2.047e-05 -4.690 -4.689 0.001 29.29 + N2 2.042e-05 2.048e-05 -4.690 -4.689 0.001 29.29 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.605 -61.653 -0.048 25.04 N(5) 0.000e+00 @@ -1447,7 +1457,7 @@ N2(g) -1.48 3.341e-02 1.001 0.000e+00 1.550e-02 1.550e-02 Elements Molality Moles - C 2.580e-02 2.580e-02 + C 2.581e-02 2.581e-02 Ca 2.502e-03 2.502e-03 N 3.996e-03 3.996e-03 @@ -1455,47 +1465,48 @@ N2(g) -1.48 3.341e-02 1.001 0.000e+00 1.550e-02 1.550e-02 pH = 6.046 Charge balance pe = -2.840 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 590 - Density (g/cm³) = 0.99772 + Specific Conductance (µS/cm, 25°C) = 610 + Density (g/cm³) = 0.99772 Volume (L) = 1.00376 + Viscosity (mPa s) = 0.89338 Activity of water = 0.999 Ionic strength (mol/kgw) = 1.111e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 8.955e-03 - Total CO2 (mol/kg) = 2.492e-02 - Temperature (°C) = 25.00 + Total CO2 (mol/kg) = 2.493e-02 + Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 + Iterations = 26 Total H = 1.110450e+02 - Total O = 5.556716e+01 + Total O = 5.556719e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.882e-07 8.992e-07 -6.005 -6.046 -0.041 0.00 OH- 1.256e-08 1.125e-08 -7.901 -7.949 -0.048 -4.03 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 C(-4) 8.824e-04 - CH4 8.824e-04 8.846e-04 -3.054 -3.053 0.001 35.46 -C(4) 2.492e-02 - CO2 1.596e-02 1.600e-02 -1.797 -1.796 0.001 34.43 - HCO3- 8.779e-03 7.910e-03 -2.057 -2.102 -0.045 24.78 + CH4 8.824e-04 8.847e-04 -3.054 -3.053 0.001 35.46 +C(4) 2.493e-02 + CO2 1.597e-02 1.600e-02 -1.797 -1.796 0.001 34.43 + HCO3- 8.779e-03 7.909e-03 -2.057 -2.102 -0.045 24.66 CaHCO3+ 1.715e-04 1.548e-04 -3.766 -3.810 -0.045 9.73 - (CO2)2 4.686e-06 4.698e-06 -5.329 -5.328 0.001 68.87 - CaCO3 1.060e-06 1.063e-06 -5.975 -5.973 0.001 -14.60 - CO3-2 6.261e-07 4.126e-07 -6.203 -6.384 -0.181 -4.99 + (CO2)2 4.685e-06 4.697e-06 -5.329 -5.328 0.001 68.87 + CaCO3 1.060e-06 1.063e-06 -5.975 -5.974 0.001 -14.60 + CO3-2 6.261e-07 4.125e-07 -6.203 -6.385 -0.181 -3.75 Ca 2.502e-03 Ca+2 2.329e-03 1.534e-03 -2.633 -2.814 -0.181 -17.91 CaHCO3+ 1.715e-04 1.548e-04 -3.766 -3.810 -0.045 9.73 - CaCO3 1.060e-06 1.063e-06 -5.975 -5.973 0.001 -14.60 + CaCO3 1.060e-06 1.063e-06 -5.975 -5.974 0.001 -14.60 CaOH+ 3.152e-10 2.829e-10 -9.501 -9.548 -0.047 (0) H(0) 5.469e-10 H2 2.734e-10 2.741e-10 -9.563 -9.562 0.001 28.61 -N(-3) 3.951e-03 +N(-3) 3.952e-03 NH4+ 3.949e-03 3.524e-03 -2.403 -2.453 -0.049 (0) NH3 2.228e-06 2.233e-06 -5.652 -5.651 0.001 (0) N(0) 4.449e-05 @@ -1566,7 +1577,7 @@ N2(g) -1.46 3.477e-02 1.001 0.000e+00 3.297e-02 3.297e-02 Elements Molality Moles - C 2.612e-02 2.613e-02 + C 2.614e-02 2.614e-02 Ca 2.501e-03 2.502e-03 N 4.066e-03 4.067e-03 @@ -1574,44 +1585,45 @@ N2(g) -1.46 3.477e-02 1.001 0.000e+00 3.297e-02 3.297e-02 pH = 6.042 Charge balance pe = -2.834 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 593 - Density (g/cm³) = 0.99773 - Volume (L) = 1.00397 + Specific Conductance (µS/cm, 25°C) = 613 + Density (g/cm³) = 0.99773 + Volume (L) = 1.00396 + Viscosity (mPa s) = 0.89339 Activity of water = 0.999 - Ionic strength (mol/kgw) = 1.118e-02 + Ionic strength (mol/kgw) = 1.117e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.023e-03 - Total CO2 (mol/kg) = 2.526e-02 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 9.022e-03 + Total CO2 (mol/kg) = 2.527e-02 + Temperature (°C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 24 Total H = 1.110669e+02 - Total O = 5.557873e+01 + Total O = 5.557876e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 9.978e-07 9.078e-07 -6.001 -6.042 -0.041 0.00 - OH- 1.245e-08 1.115e-08 -7.905 -7.953 -0.048 -4.03 + OH- 1.245e-08 1.114e-08 -7.905 -7.953 -0.048 -4.03 H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07 -C(-4) 8.676e-04 - CH4 8.676e-04 8.699e-04 -3.062 -3.061 0.001 35.46 -C(4) 2.526e-02 - CO2 1.623e-02 1.627e-02 -1.790 -1.789 0.001 34.43 - HCO3- 8.846e-03 7.968e-03 -2.053 -2.099 -0.045 24.78 +C(-4) 8.677e-04 + CH4 8.677e-04 8.699e-04 -3.062 -3.061 0.001 35.46 +C(4) 2.527e-02 + CO2 1.624e-02 1.627e-02 -1.789 -1.789 0.001 34.43 + HCO3- 8.845e-03 7.967e-03 -2.053 -2.099 -0.045 24.66 CaHCO3+ 1.725e-04 1.556e-04 -3.763 -3.808 -0.045 9.73 (CO2)2 4.845e-06 4.858e-06 -5.315 -5.314 0.001 68.87 CaCO3 1.056e-06 1.059e-06 -5.976 -5.975 0.001 -14.60 - CO3-2 6.254e-07 4.117e-07 -6.204 -6.385 -0.182 -4.99 + CO3-2 6.254e-07 4.116e-07 -6.204 -6.385 -0.182 -3.75 Ca 2.501e-03 Ca+2 2.328e-03 1.531e-03 -2.633 -2.815 -0.182 -17.91 CaHCO3+ 1.725e-04 1.556e-04 -3.763 -3.808 -0.045 9.73 CaCO3 1.056e-06 1.059e-06 -5.976 -5.975 0.001 -14.60 - CaOH+ 3.118e-10 2.798e-10 -9.506 -9.553 -0.047 (0) + CaOH+ 3.118e-10 2.797e-10 -9.506 -9.553 -0.047 (0) H(0) 5.423e-10 H2 2.711e-10 2.718e-10 -9.567 -9.566 0.001 28.61 N(-3) 4.020e-03 @@ -1696,7 +1708,7 @@ Total pressure: 0.06 atmospheres ---------------------------------- Component log P P Initial Final Delta -CH4(g) -21.55 2.822e-22 2.675e-22 2.675e-22 0.000e+00 +CH4(g) -21.55 2.803e-22 2.657e-22 2.657e-22 0.000e+00 CO2(g) -1.50 3.162e-02 2.997e-02 2.997e-02 0.000e+00 H2O(g) -1.50 3.141e-02 2.977e-02 2.977e-02 0.000e+00 N2(g) -99.99 0.000e+00 0.000e+00 0.000e+00 0.000e+00 @@ -1742,9 +1754,9 @@ Total pressure: 0.06 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -3.26 5.527e-04 1.000 2.675e-22 5.242e-04 5.242e-04 +CH4(g) -3.26 5.527e-04 1.000 2.657e-22 5.242e-04 5.242e-04 CO2(g) -1.49 3.208e-02 1.000 2.997e-02 3.042e-02 4.563e-04 -H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.337e-05 +H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.336e-05 N2(g) -4.45 3.524e-05 1.000 0.000e+00 3.342e-05 3.342e-05 -----------------------------Solution composition------------------------------ @@ -1753,54 +1765,55 @@ N2(g) -4.45 3.524e-05 1.000 0.000e+00 3.342e-05 3.342e-05 C 6.089e-03 6.089e-03 Ca 2.502e-03 2.502e-03 - N 3.155e-06 3.155e-06 + N 3.156e-06 3.156e-06 ----------------------------Description of solution---------------------------- pH = 6.965 Charge balance pe = -3.529 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 444 - Density (g/cm³) = 0.99734 + Specific Conductance (µS/cm, 25°C) = 453 + Density (g/cm³) = 0.99734 Volume (L) = 1.00308 + Viscosity (mPa s) = 0.89255 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.286e-03 + Ionic strength (mol/kgw) = 7.285e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.007e-03 Total CO2 (mol/kg) = 6.089e-03 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 0.06 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 + Iterations = 25 Total H = 1.110125e+02 Total O = 5.552090e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.174e-07 1.084e-07 -6.930 -6.965 -0.035 0.00 - OH- 1.023e-07 9.338e-08 -6.990 -7.030 -0.040 -4.05 + OH- 1.023e-07 9.337e-08 -6.990 -7.030 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 8.710e-07 CH4 8.710e-07 8.724e-07 -6.060 -6.059 0.001 35.45 C(4) 6.089e-03 - HCO3- 4.886e-03 4.478e-03 -2.311 -2.349 -0.038 24.75 - CO2 1.090e-03 1.091e-03 -2.963 -2.962 0.001 34.43 - CaHCO3+ 1.050e-04 9.640e-05 -3.979 -4.016 -0.037 9.71 - CaCO3 5.483e-06 5.493e-06 -5.261 -5.260 0.001 -14.61 - CO3-2 2.745e-06 1.938e-06 -5.561 -5.713 -0.151 -5.08 + HCO3- 4.885e-03 4.478e-03 -2.311 -2.349 -0.038 24.63 + CO2 1.090e-03 1.091e-03 -2.963 -2.962 0.000 34.43 + CaHCO3+ 1.050e-04 9.638e-05 -3.979 -4.016 -0.037 9.71 + CaCO3 5.482e-06 5.491e-06 -5.261 -5.260 0.001 -14.61 + CO3-2 2.745e-06 1.938e-06 -5.562 -5.713 -0.151 -3.85 (CO2)2 2.182e-08 2.186e-08 -7.661 -7.660 0.001 68.87 Ca 2.502e-03 - Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 - CaHCO3+ 1.050e-04 9.640e-05 -3.979 -4.016 -0.037 9.71 - CaCO3 5.483e-06 5.493e-06 -5.261 -5.260 0.001 -14.61 - CaOH+ 2.826e-09 2.583e-09 -8.549 -8.588 -0.039 (0) + Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 + CaHCO3+ 1.050e-04 9.638e-05 -3.979 -4.016 -0.037 9.71 + CaCO3 5.482e-06 5.491e-06 -5.261 -5.260 0.001 -14.61 + CaOH+ 2.825e-09 2.583e-09 -8.549 -8.588 -0.039 (0) H(0) 1.898e-10 H2 9.492e-11 9.508e-11 -10.023 -10.022 0.001 28.61 -N(-3) 3.108e-06 - NH4+ 3.094e-06 2.817e-06 -5.510 -5.550 -0.041 (0) +N(-3) 3.109e-06 + NH4+ 3.094e-06 2.817e-06 -5.509 -5.550 -0.041 (0) NH3 1.479e-08 1.481e-08 -7.830 -7.829 0.001 (0) N(0) 4.697e-08 N2 2.348e-08 2.352e-08 -7.629 -7.629 0.001 29.29 @@ -1861,7 +1874,7 @@ Total pressure: 0.07 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.96 1.106e-03 1.000 2.675e-22 1.049e-03 1.049e-03 +CH4(g) -2.96 1.106e-03 1.000 2.657e-22 1.049e-03 1.049e-03 CO2(g) -1.49 3.256e-02 1.000 2.997e-02 3.088e-02 9.119e-04 H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.366e-05 N2(g) -4.15 7.072e-05 1.000 0.000e+00 6.707e-05 6.707e-05 @@ -1872,50 +1885,51 @@ N2(g) -4.15 7.072e-05 1.000 0.000e+00 6.707e-05 6.707e-05 C 6.109e-03 6.109e-03 Ca 2.502e-03 2.502e-03 - N 5.855e-06 5.855e-06 + N 5.856e-06 5.855e-06 ----------------------------Description of solution---------------------------- pH = 6.959 Charge balance pe = -3.560 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 444 - Density (g/cm³) = 0.99734 + Specific Conductance (µS/cm, 25°C) = 453 + Density (g/cm³) = 0.99734 Volume (L) = 1.00308 + Viscosity (mPa s) = 0.89255 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.288e-03 + Ionic strength (mol/kgw) = 7.287e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.010e-03 + Total alkalinity (eq/kg) = 5.009e-03 Total CO2 (mol/kg) = 6.108e-03 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 0.07 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 30 Total H = 1.110126e+02 Total O = 5.552099e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.191e-07 1.099e-07 -6.924 -6.959 -0.035 0.00 - OH- 1.009e-07 9.206e-08 -6.996 -7.036 -0.040 -4.05 + OH- 1.008e-07 9.205e-08 -6.996 -7.036 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 1.742e-06 CH4 1.742e-06 1.745e-06 -5.759 -5.758 0.001 35.45 C(4) 6.108e-03 - HCO3- 4.889e-03 4.481e-03 -2.311 -2.349 -0.038 24.75 - CO2 1.106e-03 1.108e-03 -2.956 -2.956 0.001 34.43 - CaHCO3+ 1.051e-04 9.645e-05 -3.978 -4.016 -0.037 9.71 - CaCO3 5.408e-06 5.417e-06 -5.267 -5.266 0.001 -14.61 - CO3-2 2.708e-06 1.912e-06 -5.567 -5.719 -0.151 -5.08 + HCO3- 4.888e-03 4.480e-03 -2.311 -2.349 -0.038 24.63 + CO2 1.106e-03 1.108e-03 -2.956 -2.956 0.000 34.43 + CaHCO3+ 1.051e-04 9.643e-05 -3.979 -4.016 -0.037 9.71 + CaCO3 5.407e-06 5.416e-06 -5.267 -5.266 0.001 -14.61 + CO3-2 2.707e-06 1.911e-06 -5.567 -5.719 -0.151 -3.85 (CO2)2 2.248e-08 2.252e-08 -7.648 -7.647 0.001 68.87 Ca 2.502e-03 - Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 - CaHCO3+ 1.051e-04 9.645e-05 -3.978 -4.016 -0.037 9.71 - CaCO3 5.408e-06 5.417e-06 -5.267 -5.266 0.001 -14.61 - CaOH+ 2.786e-09 2.546e-09 -8.555 -8.594 -0.039 (0) + Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 + CaHCO3+ 1.051e-04 9.643e-05 -3.979 -4.016 -0.037 9.71 + CaCO3 5.407e-06 5.416e-06 -5.267 -5.266 0.001 -14.61 + CaOH+ 2.785e-09 2.546e-09 -8.555 -8.594 -0.039 (0) H(0) 2.249e-10 H2 1.125e-10 1.127e-10 -9.949 -9.948 0.001 28.61 N(-3) 5.761e-06 @@ -1980,7 +1994,7 @@ Total pressure: 0.07 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.78 1.659e-03 1.000 2.675e-22 1.573e-03 1.573e-03 +CH4(g) -2.78 1.659e-03 1.000 2.657e-22 1.573e-03 1.573e-03 CO2(g) -1.48 3.304e-02 1.000 2.997e-02 3.134e-02 1.368e-03 H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.396e-05 N2(g) -3.97 1.063e-04 1.000 0.000e+00 1.008e-04 1.008e-04 @@ -1991,54 +2005,55 @@ N2(g) -3.97 1.063e-04 1.000 0.000e+00 1.008e-04 1.008e-04 C 6.129e-03 6.129e-03 Ca 2.502e-03 2.502e-03 - N 8.434e-06 8.433e-06 + N 8.435e-06 8.434e-06 ----------------------------Description of solution---------------------------- pH = 6.953 Charge balance pe = -3.575 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 444 - Density (g/cm³) = 0.99734 + Specific Conductance (µS/cm, 25°C) = 453 + Density (g/cm³) = 0.99734 Volume (L) = 1.00308 + Viscosity (mPa s) = 0.89255 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.291e-03 + Ionic strength (mol/kgw) = 7.290e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.012e-03 Total CO2 (mol/kg) = 6.127e-03 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 0.07 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 + Iterations = 29 Total H = 1.110127e+02 Total O = 5.552108e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.208e-07 1.115e-07 -6.918 -6.953 -0.035 0.00 - OH- 9.945e-08 9.077e-08 -7.002 -7.042 -0.040 -4.05 + OH- 9.944e-08 9.076e-08 -7.002 -7.042 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 2.613e-06 CH4 2.613e-06 2.618e-06 -5.583 -5.582 0.001 35.45 C(4) 6.127e-03 - HCO3- 4.891e-03 4.483e-03 -2.311 -2.348 -0.038 24.75 - CO2 1.122e-03 1.124e-03 -2.950 -2.949 0.001 34.43 - CaHCO3+ 1.051e-04 9.649e-05 -3.978 -4.016 -0.037 9.71 - CaCO3 5.335e-06 5.344e-06 -5.273 -5.272 0.001 -14.61 - CO3-2 2.672e-06 1.886e-06 -5.573 -5.725 -0.151 -5.08 + HCO3- 4.891e-03 4.483e-03 -2.311 -2.348 -0.038 24.63 + CO2 1.123e-03 1.124e-03 -2.950 -2.949 0.000 34.43 + CaHCO3+ 1.051e-04 9.647e-05 -3.978 -4.016 -0.037 9.71 + CaCO3 5.334e-06 5.342e-06 -5.273 -5.272 0.001 -14.61 + CO3-2 2.671e-06 1.885e-06 -5.573 -5.725 -0.151 -3.85 (CO2)2 2.315e-08 2.319e-08 -7.635 -7.635 0.001 68.87 Ca 2.502e-03 - Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 - CaHCO3+ 1.051e-04 9.649e-05 -3.978 -4.016 -0.037 9.71 - CaCO3 5.335e-06 5.344e-06 -5.273 -5.272 0.001 -14.61 - CaOH+ 2.747e-09 2.511e-09 -8.561 -8.600 -0.039 (0) + Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 + CaHCO3+ 1.051e-04 9.647e-05 -3.978 -4.016 -0.037 9.71 + CaCO3 5.334e-06 5.342e-06 -5.273 -5.272 0.001 -14.61 + CaOH+ 2.746e-09 2.510e-09 -8.561 -8.600 -0.039 (0) H(0) 2.480e-10 H2 1.240e-10 1.242e-10 -9.907 -9.906 0.001 28.61 -N(-3) 8.292e-06 - NH4+ 8.254e-06 7.515e-06 -5.083 -5.124 -0.041 (0) +N(-3) 8.293e-06 + NH4+ 8.255e-06 7.516e-06 -5.083 -5.124 -0.041 (0) NH3 3.835e-08 3.841e-08 -7.416 -7.416 0.001 (0) N(0) 1.416e-07 N2 7.081e-08 7.093e-08 -7.150 -7.149 0.001 29.29 @@ -2099,7 +2114,7 @@ Total pressure: 0.07 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.66 2.212e-03 1.000 2.675e-22 2.097e-03 2.097e-03 +CH4(g) -2.66 2.212e-03 1.000 2.657e-22 2.097e-03 2.097e-03 CO2(g) -1.47 3.352e-02 1.000 2.997e-02 3.179e-02 1.823e-03 H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.426e-05 N2(g) -3.85 1.418e-04 1.000 0.000e+00 1.345e-04 1.345e-04 @@ -2116,48 +2131,49 @@ N2(g) -3.85 1.418e-04 1.000 0.000e+00 1.345e-04 1.345e-04 pH = 6.947 Charge balance pe = -3.584 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 444 - Density (g/cm³) = 0.99734 + Specific Conductance (µS/cm, 25°C) = 453 + Density (g/cm³) = 0.99734 Volume (L) = 1.00308 + Viscosity (mPa s) = 0.89255 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.293e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.015e-03 + Total alkalinity (eq/kg) = 5.014e-03 Total CO2 (mol/kg) = 6.145e-03 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 0.07 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 30 Total H = 1.110128e+02 Total O = 5.552117e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.225e-07 1.131e-07 -6.912 -6.947 -0.035 0.00 - OH- 9.808e-08 8.951e-08 -7.008 -7.048 -0.040 -4.05 + OH- 9.806e-08 8.951e-08 -7.008 -7.048 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 3.485e-06 CH4 3.485e-06 3.491e-06 -5.458 -5.457 0.001 35.45 C(4) 6.145e-03 - HCO3- 4.894e-03 4.486e-03 -2.310 -2.348 -0.038 24.75 - CO2 1.138e-03 1.140e-03 -2.944 -2.943 0.001 34.43 - CaHCO3+ 1.052e-04 9.654e-05 -3.978 -4.015 -0.037 9.71 - CaCO3 5.264e-06 5.273e-06 -5.279 -5.278 0.001 -14.61 - CO3-2 2.636e-06 1.861e-06 -5.579 -5.730 -0.151 -5.08 + HCO3- 4.893e-03 4.485e-03 -2.310 -2.348 -0.038 24.63 + CO2 1.139e-03 1.140e-03 -2.943 -2.943 0.000 34.43 + CaHCO3+ 1.052e-04 9.652e-05 -3.978 -4.015 -0.037 9.71 + CaCO3 5.262e-06 5.271e-06 -5.279 -5.278 0.001 -14.61 + CO3-2 2.636e-06 1.860e-06 -5.579 -5.730 -0.151 -3.85 (CO2)2 2.383e-08 2.387e-08 -7.623 -7.622 0.001 68.87 Ca 2.502e-03 - Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 - CaHCO3+ 1.052e-04 9.654e-05 -3.978 -4.015 -0.037 9.71 - CaCO3 5.264e-06 5.273e-06 -5.279 -5.278 0.001 -14.61 - CaOH+ 2.709e-09 2.476e-09 -8.567 -8.606 -0.039 (0) + Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 + CaHCO3+ 1.052e-04 9.652e-05 -3.978 -4.015 -0.037 9.71 + CaCO3 5.262e-06 5.271e-06 -5.279 -5.278 0.001 -14.61 + CaOH+ 2.708e-09 2.475e-09 -8.567 -8.606 -0.039 (0) H(0) 2.656e-10 H2 1.328e-10 1.330e-10 -9.877 -9.876 0.001 28.61 N(-3) 1.076e-05 - NH4+ 1.071e-05 9.755e-06 -4.970 -5.011 -0.041 (0) + NH4+ 1.071e-05 9.756e-06 -4.970 -5.011 -0.041 (0) NH3 4.909e-08 4.917e-08 -7.309 -7.308 0.001 (0) N(0) 1.890e-07 N2 9.452e-08 9.468e-08 -7.024 -7.024 0.001 29.29 @@ -2218,7 +2234,7 @@ Total pressure: 0.07 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.35 4.424e-03 1.000 2.675e-22 4.195e-03 4.195e-03 +CH4(g) -2.35 4.424e-03 1.000 2.657e-22 4.195e-03 4.195e-03 CO2(g) -1.45 3.544e-02 1.000 2.997e-02 3.361e-02 3.647e-03 H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.546e-05 N2(g) -3.55 2.843e-04 1.000 0.000e+00 2.696e-04 2.696e-04 @@ -2227,7 +2243,7 @@ N2(g) -3.55 2.843e-04 1.000 0.000e+00 2.696e-04 2.696e-04 Elements Molality Moles - C 6.228e-03 6.227e-03 + C 6.228e-03 6.228e-03 Ca 2.502e-03 2.502e-03 N 2.079e-05 2.079e-05 @@ -2235,47 +2251,48 @@ N2(g) -3.55 2.843e-04 1.000 0.000e+00 2.696e-04 2.696e-04 pH = 6.923 Charge balance pe = -3.595 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 445 - Density (g/cm³) = 0.99734 + Specific Conductance (µS/cm, 25°C) = 454 + Density (g/cm³) = 0.99734 Volume (L) = 1.00309 + Viscosity (mPa s) = 0.89255 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.303e-03 + Ionic strength (mol/kgw) = 7.302e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.024e-03 Total CO2 (mol/kg) = 6.221e-03 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 0.07 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 + Iterations = 29 Total H = 1.110132e+02 Total O = 5.552152e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.292e-07 1.193e-07 -6.889 -6.923 -0.035 0.00 - OH- 9.295e-08 8.483e-08 -7.032 -7.071 -0.040 -4.05 + H+ 1.293e-07 1.193e-07 -6.889 -6.923 -0.035 0.00 + OH- 9.294e-08 8.483e-08 -7.032 -7.071 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 6.970e-06 CH4 6.970e-06 6.982e-06 -5.157 -5.156 0.001 35.45 C(4) 6.221e-03 - HCO3- 4.904e-03 4.495e-03 -2.309 -2.347 -0.038 24.75 - CO2 1.204e-03 1.206e-03 -2.919 -2.919 0.001 34.43 - CaHCO3+ 1.054e-04 9.672e-05 -3.977 -4.014 -0.037 9.71 - CaCO3 4.998e-06 5.006e-06 -5.301 -5.300 0.001 -14.61 - CO3-2 2.504e-06 1.767e-06 -5.601 -5.753 -0.151 -5.07 + HCO3- 4.903e-03 4.494e-03 -2.309 -2.347 -0.038 24.63 + CO2 1.204e-03 1.206e-03 -2.919 -2.919 0.000 34.43 + CaHCO3+ 1.054e-04 9.670e-05 -3.977 -4.015 -0.037 9.71 + CaCO3 4.996e-06 5.005e-06 -5.301 -5.301 0.001 -14.61 + CO3-2 2.503e-06 1.767e-06 -5.601 -5.753 -0.151 -3.85 (CO2)2 2.664e-08 2.668e-08 -7.574 -7.574 0.001 68.87 Ca 2.502e-03 - Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 - CaHCO3+ 1.054e-04 9.672e-05 -3.977 -4.014 -0.037 9.71 - CaCO3 4.998e-06 5.006e-06 -5.301 -5.300 0.001 -14.61 - CaOH+ 2.567e-09 2.346e-09 -8.591 -8.630 -0.039 (0) + Ca+2 2.391e-03 1.686e-03 -2.621 -2.773 -0.152 -17.98 + CaHCO3+ 1.054e-04 9.670e-05 -3.977 -4.015 -0.037 9.71 + CaCO3 4.996e-06 5.005e-06 -5.301 -5.301 0.001 -14.61 + CaOH+ 2.566e-09 2.346e-09 -8.591 -8.630 -0.039 (0) H(0) 3.114e-10 H2 1.557e-10 1.560e-10 -9.808 -9.807 0.001 28.61 -N(-3) 2.041e-05 +N(-3) 2.042e-05 NH4+ 2.033e-05 1.851e-05 -4.692 -4.733 -0.041 (0) NH3 8.826e-08 8.841e-08 -7.054 -7.054 0.001 (0) N(0) 3.788e-07 @@ -2306,13 +2323,6 @@ O(0) 0.000e+00 Reaction step 6. -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. Solution after simulation 1. Using gas phase 1. Gas phase after simulation 3. Using reaction 1. @@ -2344,8 +2354,8 @@ Total pressure: 0.08 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.05 8.848e-03 1.000 2.675e-22 8.391e-03 8.391e-03 -CO2(g) -1.41 3.929e-02 1.000 2.997e-02 3.726e-02 7.294e-03 +CH4(g) -2.05 8.848e-03 1.000 2.657e-22 8.391e-03 8.391e-03 +CO2(g) -1.41 3.929e-02 1.000 2.997e-02 3.726e-02 7.293e-03 H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.982e-02 4.786e-05 N2(g) -3.24 5.691e-04 1.000 0.000e+00 5.397e-04 5.397e-04 @@ -2355,53 +2365,54 @@ N2(g) -3.24 5.691e-04 1.000 0.000e+00 5.397e-04 5.397e-04 C 6.385e-03 6.385e-03 Ca 2.502e-03 2.502e-03 - N 4.053e-05 4.053e-05 + N 4.054e-05 4.053e-05 ----------------------------Description of solution---------------------------- pH = 6.880 Charge balance pe = -3.584 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 445 - Density (g/cm³) = 0.99734 + Specific Conductance (µS/cm, 25°C) = 455 + Density (g/cm³) = 0.99734 Volume (L) = 1.00310 + Viscosity (mPa s) = 0.89256 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.323e-03 + Ionic strength (mol/kgw) = 7.322e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.044e-03 + Total alkalinity (eq/kg) = 5.043e-03 Total CO2 (mol/kg) = 6.371e-03 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 0.08 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 26 Total H = 1.110141e+02 Total O = 5.552222e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.427e-07 1.317e-07 -6.846 -6.880 -0.035 0.00 - OH- 8.421e-08 7.685e-08 -7.075 -7.114 -0.040 -4.05 + OH- 8.420e-08 7.684e-08 -7.075 -7.114 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 1.394e-05 CH4 1.394e-05 1.396e-05 -4.856 -4.855 0.001 35.45 C(4) 6.371e-03 - HCO3- 4.924e-03 4.513e-03 -2.308 -2.346 -0.038 24.75 - CO2 1.334e-03 1.336e-03 -2.875 -2.874 0.001 34.43 - CaHCO3+ 1.058e-04 9.707e-05 -3.976 -4.013 -0.037 9.71 - CaCO3 4.544e-06 4.551e-06 -5.343 -5.342 0.001 -14.61 - CO3-2 2.278e-06 1.607e-06 -5.642 -5.794 -0.152 -5.07 + HCO3- 4.924e-03 4.512e-03 -2.308 -2.346 -0.038 24.63 + CO2 1.335e-03 1.336e-03 -2.875 -2.874 0.000 34.43 + CaHCO3+ 1.058e-04 9.705e-05 -3.976 -4.013 -0.037 9.71 + CaCO3 4.542e-06 4.550e-06 -5.343 -5.342 0.001 -14.61 + CO3-2 2.278e-06 1.607e-06 -5.642 -5.794 -0.152 -3.85 (CO2)2 3.273e-08 3.278e-08 -7.485 -7.484 0.001 68.87 Ca 2.502e-03 - Ca+2 2.392e-03 1.686e-03 -2.621 -2.773 -0.152 -17.98 - CaHCO3+ 1.058e-04 9.707e-05 -3.976 -4.013 -0.037 9.71 - CaCO3 4.544e-06 4.551e-06 -5.343 -5.342 0.001 -14.61 + Ca+2 2.391e-03 1.686e-03 -2.621 -2.773 -0.152 -17.98 + CaHCO3+ 1.058e-04 9.705e-05 -3.976 -4.013 -0.037 9.71 + CaCO3 4.542e-06 4.550e-06 -5.343 -5.342 0.001 -14.61 CaOH+ 2.324e-09 2.124e-09 -8.634 -8.673 -0.039 (0) H(0) 3.610e-10 H2 1.805e-10 1.808e-10 -9.744 -9.743 0.001 28.61 -N(-3) 3.977e-05 +N(-3) 3.978e-05 NH4+ 3.962e-05 3.607e-05 -4.402 -4.443 -0.041 (0) NH3 1.558e-07 1.561e-07 -6.807 -6.807 0.001 (0) N(0) 7.584e-07 @@ -2463,7 +2474,7 @@ Total pressure: 0.10 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -1.75 1.769e-02 1.000 2.675e-22 1.678e-02 1.678e-02 +CH4(g) -1.75 1.769e-02 1.000 2.657e-22 1.678e-02 1.678e-02 CO2(g) -1.33 4.698e-02 0.999 2.997e-02 4.455e-02 1.459e-02 H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.983e-02 5.266e-05 N2(g) -2.94 1.137e-03 1.000 0.000e+00 1.079e-03 1.079e-03 @@ -2474,53 +2485,54 @@ N2(g) -2.94 1.137e-03 1.000 0.000e+00 1.079e-03 1.079e-03 C 6.702e-03 6.702e-03 Ca 2.502e-03 2.502e-03 - N 8.234e-05 8.234e-05 + N 8.235e-05 8.234e-05 ----------------------------Description of solution---------------------------- pH = 6.806 Charge balance pe = -3.538 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 447 - Density (g/cm³) = 0.99735 - Volume (L) = 1.00313 + Specific Conductance (µS/cm, 25°C) = 456 + Density (g/cm³) = 0.99735 + Volume (L) = 1.00312 + Viscosity (mPa s) = 0.89257 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.364e-03 + Ionic strength (mol/kgw) = 7.363e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.085e-03 + Total alkalinity (eq/kg) = 5.084e-03 Total CO2 (mol/kg) = 6.674e-03 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 0.10 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 26 Total H = 1.110159e+02 Total O = 5.552363e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.692e-07 1.561e-07 -6.772 -6.806 -0.035 0.00 - OH- 7.104e-08 6.481e-08 -7.148 -7.188 -0.040 -4.05 + H+ 1.692e-07 1.562e-07 -6.772 -6.806 -0.035 0.00 + OH- 7.103e-08 6.481e-08 -7.149 -7.188 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 2.788e-05 CH4 2.788e-05 2.792e-05 -4.555 -4.554 0.001 35.45 C(4) 6.674e-03 - HCO3- 4.966e-03 4.550e-03 -2.304 -2.342 -0.038 24.75 - CO2 1.595e-03 1.598e-03 -2.797 -2.797 0.001 34.43 - CaHCO3+ 1.066e-04 9.779e-05 -3.972 -4.010 -0.037 9.71 - CaCO3 3.861e-06 3.867e-06 -5.413 -5.413 0.001 -14.61 - CO3-2 1.939e-06 1.367e-06 -5.712 -5.864 -0.152 -5.07 - (CO2)2 4.678e-08 4.686e-08 -7.330 -7.329 0.001 68.87 + HCO3- 4.966e-03 4.550e-03 -2.304 -2.342 -0.038 24.63 + CO2 1.596e-03 1.598e-03 -2.797 -2.797 0.000 34.43 + CaHCO3+ 1.066e-04 9.777e-05 -3.972 -4.010 -0.037 9.71 + CaCO3 3.860e-06 3.866e-06 -5.413 -5.413 0.001 -14.61 + CO3-2 1.939e-06 1.366e-06 -5.712 -5.864 -0.152 -3.85 + (CO2)2 4.678e-08 4.685e-08 -7.330 -7.329 0.001 68.87 Ca 2.502e-03 - Ca+2 2.392e-03 1.684e-03 -2.621 -2.774 -0.152 -17.98 - CaHCO3+ 1.066e-04 9.779e-05 -3.972 -4.010 -0.037 9.71 - CaCO3 3.861e-06 3.867e-06 -5.413 -5.413 0.001 -14.61 + Ca+2 2.391e-03 1.684e-03 -2.621 -2.774 -0.152 -17.98 + CaHCO3+ 1.066e-04 9.777e-05 -3.972 -4.010 -0.037 9.71 + CaCO3 3.860e-06 3.866e-06 -5.413 -5.413 0.001 -14.61 CaOH+ 1.959e-09 1.790e-09 -8.708 -8.747 -0.039 (0) H(0) 4.105e-10 H2 2.052e-10 2.056e-10 -9.688 -9.687 0.001 28.61 -N(-3) 8.082e-05 +N(-3) 8.083e-05 NH4+ 8.056e-05 7.332e-05 -4.094 -4.135 -0.041 (0) NH3 2.671e-07 2.676e-07 -6.573 -6.573 0.001 (0) N(0) 1.516e-06 @@ -2582,7 +2594,7 @@ Total pressure: 0.13 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -1.45 3.538e-02 1.000 2.675e-22 3.356e-02 3.356e-02 +CH4(g) -1.45 3.538e-02 1.000 2.657e-22 3.356e-02 3.356e-02 CO2(g) -1.21 6.234e-02 0.999 2.997e-02 5.913e-02 2.917e-02 H2O(g) -1.50 3.146e-02 0.999 2.977e-02 2.984e-02 6.224e-05 N2(g) -2.64 2.269e-03 1.000 0.000e+00 2.152e-03 2.152e-03 @@ -2599,48 +2611,49 @@ N2(g) -2.64 2.269e-03 1.000 0.000e+00 2.152e-03 2.152e-03 pH = 6.692 Charge balance pe = -3.445 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 451 - Density (g/cm³) = 0.99736 + Specific Conductance (µS/cm, 25°C) = 460 + Density (g/cm³) = 0.99736 Volume (L) = 1.00317 + Viscosity (mPa s) = 0.89259 Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.455e-03 + Ionic strength (mol/kgw) = 7.454e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.177e-03 - Total CO2 (mol/kg) = 7.289e-03 - Temperature (°C) = 25.00 + Total CO2 (mol/kg) = 7.290e-03 + Temperature (°C) = 25.00 Pressure (atm) = 0.13 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 28 Total H = 1.110195e+02 - Total O = 5.552646e+01 + Total O = 5.552647e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 2.206e-07 2.034e-07 -6.656 -6.692 -0.035 0.00 - OH- 5.455e-08 4.974e-08 -7.263 -7.303 -0.040 -4.05 + H+ 2.206e-07 2.035e-07 -6.656 -6.692 -0.035 0.00 + OH- 5.454e-08 4.974e-08 -7.263 -7.303 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 5.573e-05 CH4 5.573e-05 5.583e-05 -4.254 -4.253 0.001 35.45 -C(4) 7.289e-03 - HCO3- 5.060e-03 4.634e-03 -2.296 -2.334 -0.038 24.75 - CO2 2.116e-03 2.120e-03 -2.674 -2.674 0.001 34.43 - CaHCO3+ 1.083e-04 9.935e-05 -3.965 -4.003 -0.038 9.71 - CaCO3 3.010e-06 3.015e-06 -5.521 -5.521 0.001 -14.61 - CO3-2 1.518e-06 1.068e-06 -5.819 -5.971 -0.153 -5.07 - (CO2)2 8.235e-08 8.249e-08 -7.084 -7.084 0.001 68.87 +C(4) 7.290e-03 + HCO3- 5.059e-03 4.633e-03 -2.296 -2.334 -0.038 24.63 + CO2 2.117e-03 2.120e-03 -2.674 -2.674 0.000 34.43 + CaHCO3+ 1.083e-04 9.933e-05 -3.965 -4.003 -0.038 9.71 + CaCO3 3.009e-06 3.015e-06 -5.522 -5.521 0.001 -14.61 + CO3-2 1.518e-06 1.068e-06 -5.819 -5.971 -0.153 -3.85 + (CO2)2 8.234e-08 8.249e-08 -7.084 -7.084 0.001 68.87 Ca 2.502e-03 - Ca+2 2.391e-03 1.681e-03 -2.622 -2.775 -0.153 -17.97 - CaHCO3+ 1.083e-04 9.935e-05 -3.965 -4.003 -0.038 9.71 - CaCO3 3.010e-06 3.015e-06 -5.521 -5.521 0.001 -14.61 - CaOH+ 1.501e-09 1.371e-09 -8.824 -8.863 -0.039 (0) + Ca+2 2.390e-03 1.680e-03 -2.622 -2.775 -0.153 -17.97 + CaHCO3+ 1.083e-04 9.933e-05 -3.965 -4.003 -0.038 9.71 + CaCO3 3.009e-06 3.015e-06 -5.522 -5.521 0.001 -14.61 + CaOH+ 1.501e-09 1.370e-09 -8.824 -8.863 -0.039 (0) H(0) 4.548e-10 H2 2.274e-10 2.278e-10 -9.643 -9.642 0.001 28.61 N(-3) 1.734e-04 - NH4+ 1.730e-04 1.573e-04 -3.762 -3.803 -0.041 (0) + NH4+ 1.730e-04 1.574e-04 -3.762 -3.803 -0.041 (0) NH3 4.400e-07 4.407e-07 -6.357 -6.356 0.001 (0) N(0) 3.023e-06 N2 1.511e-06 1.514e-06 -5.821 -5.820 0.001 29.29 @@ -2701,7 +2714,7 @@ Total pressure: 0.20 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -1.16 6.907e-02 1.000 2.675e-22 6.553e-02 6.553e-02 +CH4(g) -1.16 6.907e-02 1.000 2.657e-22 6.553e-02 6.553e-02 CO2(g) -1.04 9.161e-02 0.999 2.997e-02 8.691e-02 5.694e-02 H2O(g) -1.50 3.147e-02 0.998 2.977e-02 2.986e-02 8.047e-05 N2(g) -2.36 4.408e-03 1.000 0.000e+00 4.182e-03 4.182e-03 @@ -2710,55 +2723,56 @@ N2(g) -2.36 4.408e-03 1.000 0.000e+00 4.182e-03 4.182e-03 Elements Molality Moles - C 8.597e-03 8.598e-03 - Ca 2.502e-03 2.502e-03 - N 3.860e-04 3.860e-04 + C 8.599e-03 8.599e-03 + Ca 2.501e-03 2.502e-03 + N 3.861e-04 3.861e-04 ----------------------------Description of solution---------------------------- pH = 6.541 Charge balance pe = -3.311 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 458 - Density (g/cm³) = 0.99738 + Specific Conductance (µS/cm, 25°C) = 468 + Density (g/cm³) = 0.99738 Volume (L) = 1.00326 + Viscosity (mPa s) = 0.89263 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.655e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.384e-03 - Total CO2 (mol/kg) = 8.489e-03 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 5.383e-03 + Total CO2 (mol/kg) = 8.490e-03 + Temperature (°C) = 25.00 Pressure (atm) = 0.20 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 + Iterations = 28 Total H = 1.110264e+02 - Total O = 5.553189e+01 + Total O = 5.553190e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 3.119e-07 2.875e-07 -6.506 -6.541 -0.035 0.00 + H+ 3.120e-07 2.875e-07 -6.506 -6.541 -0.035 0.00 OH- 3.864e-08 3.520e-08 -7.413 -7.453 -0.041 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.088e-04 CH4 1.088e-04 1.090e-04 -3.963 -3.963 0.001 35.45 -C(4) 8.489e-03 - HCO3- 5.265e-03 4.816e-03 -2.279 -2.317 -0.039 24.75 - CO2 3.108e-03 3.114e-03 -2.507 -2.507 0.001 34.43 +C(4) 8.490e-03 + HCO3- 5.264e-03 4.816e-03 -2.279 -2.317 -0.039 24.63 + CO2 3.110e-03 3.114e-03 -2.507 -2.507 0.001 34.43 CaHCO3+ 1.121e-04 1.027e-04 -3.950 -3.988 -0.038 9.71 CaCO3 2.202e-06 2.206e-06 -5.657 -5.656 0.001 -14.60 - CO3-2 1.121e-06 7.857e-07 -5.950 -6.105 -0.155 -5.07 + CO3-2 1.121e-06 7.856e-07 -5.950 -6.105 -0.155 -3.84 (CO2)2 1.777e-07 1.780e-07 -6.750 -6.750 0.001 68.87 -Ca 2.502e-03 - Ca+2 2.387e-03 1.672e-03 -2.622 -2.777 -0.155 -17.97 +Ca 2.501e-03 + Ca+2 2.387e-03 1.671e-03 -2.622 -2.777 -0.155 -17.97 CaHCO3+ 1.121e-04 1.027e-04 -3.950 -3.988 -0.038 9.71 CaCO3 2.202e-06 2.206e-06 -5.657 -5.656 0.001 -14.60 - CaOH+ 1.058e-09 9.648e-10 -8.976 -9.016 -0.040 (0) + CaOH+ 1.057e-09 9.646e-10 -8.976 -9.016 -0.040 (0) H(0) 4.883e-10 H2 2.441e-10 2.446e-10 -9.612 -9.612 0.001 28.61 -N(-3) 3.801e-04 +N(-3) 3.802e-04 NH4+ 3.795e-04 3.448e-04 -3.421 -3.462 -0.042 (0) NH3 6.822e-07 6.834e-07 -6.166 -6.165 0.001 (0) N(0) 5.874e-06 @@ -2820,7 +2834,7 @@ Total pressure: 0.33 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.86 1.380e-01 0.999 2.675e-22 1.310e-01 1.310e-01 +CH4(g) -0.86 1.380e-01 0.999 2.657e-22 1.310e-01 1.310e-01 CO2(g) -0.82 1.515e-01 0.998 2.997e-02 1.438e-01 1.138e-01 H2O(g) -1.50 3.150e-02 0.997 2.977e-02 2.989e-02 1.178e-04 N2(g) -2.06 8.752e-03 1.000 0.000e+00 8.307e-03 8.307e-03 @@ -2830,55 +2844,56 @@ N2(g) -2.06 8.752e-03 1.000 0.000e+00 8.307e-03 8.307e-03 Elements Molality Moles C 1.123e-02 1.123e-02 - Ca 2.502e-03 2.502e-03 - N 8.856e-04 8.858e-04 + Ca 2.501e-03 2.502e-03 + N 8.857e-04 8.858e-04 ----------------------------Description of solution---------------------------- pH = 6.361 Charge balance pe = -3.140 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 477 - Density (g/cm³) = 0.99743 + Specific Conductance (µS/cm, 25°C) = 488 + Density (g/cm³) = 0.99743 Volume (L) = 1.00344 + Viscosity (mPa s) = 0.89274 Activity of water = 1.000 Ionic strength (mol/kgw) = 8.132e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.877e-03 + Total alkalinity (eq/kg) = 5.876e-03 Total CO2 (mol/kg) = 1.101e-02 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Pressure (atm) = 0.33 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 + Iterations = 29 Total H = 1.110406e+02 Total O = 5.554310e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 4.739e-07 4.359e-07 -6.324 -6.361 -0.036 0.00 + H+ 4.740e-07 4.359e-07 -6.324 -6.361 -0.036 0.00 OH- 2.555e-08 2.321e-08 -7.593 -7.634 -0.042 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 2.173e-04 CH4 2.173e-04 2.177e-04 -3.663 -3.662 0.001 35.45 C(4) 1.101e-02 - HCO3- 5.751e-03 5.249e-03 -2.240 -2.280 -0.040 24.75 - CO2 5.136e-03 5.146e-03 -2.289 -2.289 0.001 34.43 + HCO3- 5.750e-03 5.249e-03 -2.240 -2.280 -0.040 24.63 + CO2 5.139e-03 5.146e-03 -2.289 -2.289 0.001 34.43 CaHCO3+ 1.209e-04 1.105e-04 -3.918 -3.957 -0.039 9.72 CaCO3 1.562e-06 1.565e-06 -5.806 -5.805 0.001 -14.60 - CO3-2 8.136e-07 5.647e-07 -6.090 -6.248 -0.159 -5.05 + CO3-2 8.135e-07 5.646e-07 -6.090 -6.248 -0.159 -3.83 (CO2)2 4.851e-07 4.860e-07 -6.314 -6.313 0.001 68.87 -Ca 2.502e-03 - Ca+2 2.379e-03 1.650e-03 -2.624 -2.782 -0.159 -17.96 +Ca 2.501e-03 + Ca+2 2.379e-03 1.650e-03 -2.624 -2.783 -0.159 -17.96 CaHCO3+ 1.209e-04 1.105e-04 -3.918 -3.957 -0.039 9.72 CaCO3 1.562e-06 1.565e-06 -5.806 -5.805 0.001 -14.60 - CaOH+ 6.902e-10 6.281e-10 -9.161 -9.202 -0.041 (0) + CaOH+ 6.900e-10 6.280e-10 -9.161 -9.202 -0.041 (0) H(0) 5.119e-10 H2 2.560e-10 2.564e-10 -9.592 -9.591 0.001 28.61 N(-3) 8.740e-04 - NH4+ 8.729e-04 7.910e-04 -3.059 -3.102 -0.043 (0) + NH4+ 8.730e-04 7.910e-04 -3.059 -3.102 -0.043 (0) NH3 1.032e-06 1.034e-06 -5.986 -5.985 0.001 (0) N(0) 1.166e-05 N2 5.831e-06 5.842e-06 -5.234 -5.233 0.001 29.29 @@ -2939,7 +2954,7 @@ Total pressure: 0.60 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.56 2.757e-01 0.999 2.675e-22 2.620e-01 2.620e-01 +CH4(g) -0.56 2.757e-01 0.999 2.657e-22 2.620e-01 2.620e-01 CO2(g) -0.57 2.711e-01 0.997 2.997e-02 2.575e-01 2.275e-01 H2O(g) -1.50 3.154e-02 0.996 2.977e-02 2.997e-02 1.923e-04 N2(g) -1.76 1.738e-02 1.000 0.000e+00 1.651e-02 1.651e-02 @@ -2948,7 +2963,7 @@ N2(g) -1.76 1.738e-02 1.000 0.000e+00 1.651e-02 1.651e-02 Elements Molality Moles - C 1.657e-02 1.657e-02 + C 1.657e-02 1.658e-02 Ca 2.501e-03 2.502e-03 N 1.979e-03 1.979e-03 @@ -2956,47 +2971,48 @@ N2(g) -1.76 1.738e-02 1.000 0.000e+00 1.651e-02 1.651e-02 pH = 6.180 Charge balance pe = -2.966 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 517 - Density (g/cm³) = 0.99754 + Specific Conductance (µS/cm, 25°C) = 531 + Density (g/cm³) = 0.99754 Volume (L) = 1.00381 + Viscosity (mPa s) = 0.89296 Activity of water = 1.000 - Ionic strength (mol/kgw) = 9.176e-03 + Ionic strength (mol/kgw) = 9.175e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 6.957e-03 - Total CO2 (mol/kg) = 1.613e-02 - Temperature (°C) = 25.00 + Total CO2 (mol/kg) = 1.614e-02 + Temperature (°C) = 25.00 Pressure (atm) = 0.60 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 + Iterations = 31 Total H = 1.110692e+02 - Total O = 5.556559e+01 + Total O = 5.556560e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.210e-07 6.605e-07 -6.142 -6.180 -0.038 0.00 OH- 1.695e-08 1.532e-08 -7.771 -7.815 -0.044 -4.04 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 C(-4) 4.337e-04 CH4 4.337e-04 4.346e-04 -3.363 -3.362 0.001 35.45 -C(4) 1.613e-02 - CO2 9.174e-03 9.193e-03 -2.037 -2.037 0.001 34.43 - HCO3- 6.814e-03 6.189e-03 -2.167 -2.208 -0.042 24.76 - CaHCO3+ 1.394e-04 1.268e-04 -3.856 -3.897 -0.041 9.72 +C(4) 1.614e-02 + CO2 9.180e-03 9.193e-03 -2.037 -2.037 0.001 34.43 + HCO3- 6.813e-03 6.189e-03 -2.167 -2.208 -0.042 24.64 + CaHCO3+ 1.393e-04 1.268e-04 -3.856 -3.897 -0.041 9.72 (CO2)2 1.548e-06 1.551e-06 -5.810 -5.809 0.001 68.87 CaCO3 1.183e-06 1.185e-06 -5.927 -5.926 0.001 -14.60 - CO3-2 6.456e-07 4.395e-07 -6.190 -6.357 -0.167 -5.03 + CO3-2 6.455e-07 4.394e-07 -6.190 -6.357 -0.167 -3.80 Ca 2.501e-03 - Ca+2 2.360e-03 1.606e-03 -2.627 -2.794 -0.167 -17.94 - CaHCO3+ 1.394e-04 1.268e-04 -3.856 -3.897 -0.041 9.72 + Ca+2 2.360e-03 1.605e-03 -2.627 -2.794 -0.167 -17.94 + CaHCO3+ 1.393e-04 1.268e-04 -3.856 -3.897 -0.041 9.72 CaCO3 1.183e-06 1.185e-06 -5.927 -5.926 0.001 -14.60 - CaOH+ 4.455e-10 4.033e-10 -9.351 -9.394 -0.043 (0) + CaOH+ 4.454e-10 4.033e-10 -9.351 -9.394 -0.043 (0) H(0) 5.262e-10 H2 2.631e-10 2.636e-10 -9.580 -9.579 0.001 28.61 -N(-3) 1.955e-03 +N(-3) 1.956e-03 NH4+ 1.954e-03 1.760e-03 -2.709 -2.754 -0.045 (0) NH3 1.516e-06 1.519e-06 -5.819 -5.818 0.001 (0) N(0) 2.315e-05 @@ -3058,7 +3074,7 @@ Total pressure: 1.13 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.26 5.504e-01 0.998 2.675e-22 5.238e-01 5.238e-01 +CH4(g) -0.26 5.504e-01 0.998 2.657e-22 5.238e-01 5.238e-01 CO2(g) -0.29 5.096e-01 0.994 2.997e-02 4.850e-01 4.550e-01 H2O(g) -1.50 3.165e-02 0.992 2.977e-02 3.012e-02 3.446e-04 N2(g) -1.46 3.459e-02 1.001 0.000e+00 3.292e-02 3.292e-02 @@ -3067,7 +3083,7 @@ N2(g) -1.46 3.459e-02 1.001 0.000e+00 3.292e-02 3.292e-02 Elements Molality Moles - C 2.717e-02 2.719e-02 + C 2.718e-02 2.721e-02 Ca 2.500e-03 2.502e-03 N 4.158e-03 4.161e-03 @@ -3075,43 +3091,44 @@ N2(g) -1.46 3.459e-02 1.001 0.000e+00 3.292e-02 3.292e-02 pH = 6.021 Charge balance pe = -2.810 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 596 - Density (g/cm³) = 0.99775 + Specific Conductance (µS/cm, 25°C) = 616 + Density (g/cm³) = 0.99775 Volume (L) = 1.00453 + Viscosity (mPa s) = 0.89341 Activity of water = 0.999 Ionic strength (mol/kgw) = 1.126e-02 Mass of water (kg) = 1.001e+00 - Total alkalinity (eq/kg) = 9.112e-03 - Total CO2 (mol/kg) = 2.631e-02 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 9.111e-03 + Total CO2 (mol/kg) = 2.632e-02 + Temperature (°C) = 25.00 Pressure (atm) = 1.13 - Electrical balance (eq) = -1.202e-09 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 + Iterations = 32 Total H = 1.111264e+02 - Total O = 5.561044e+01 + Total O = 5.561047e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.047e-06 9.523e-07 -5.980 -6.021 -0.041 0.00 OH- 1.187e-08 1.062e-08 -7.925 -7.974 -0.048 -4.03 H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07 C(-4) 8.642e-04 CH4 8.642e-04 8.664e-04 -3.063 -3.062 0.001 35.46 -C(4) 2.631e-02 - CO2 1.719e-02 1.723e-02 -1.765 -1.764 0.001 34.43 - HCO3- 8.934e-03 8.044e-03 -2.049 -2.095 -0.046 24.78 - CaHCO3+ 1.738e-04 1.568e-04 -3.760 -3.805 -0.045 9.73 - (CO2)2 5.436e-06 5.450e-06 -5.265 -5.264 0.001 68.87 - CaCO3 1.014e-06 1.017e-06 -5.994 -5.993 0.001 -14.60 - CO3-2 6.027e-07 3.962e-07 -6.220 -6.402 -0.182 -4.99 +C(4) 2.632e-02 + CO2 1.720e-02 1.723e-02 -1.764 -1.764 0.001 34.43 + HCO3- 8.933e-03 8.044e-03 -2.049 -2.095 -0.046 24.66 + CaHCO3+ 1.738e-04 1.567e-04 -3.760 -3.805 -0.045 9.73 + (CO2)2 5.435e-06 5.449e-06 -5.265 -5.264 0.001 68.87 + CaCO3 1.014e-06 1.016e-06 -5.994 -5.993 0.001 -14.60 + CO3-2 6.027e-07 3.962e-07 -6.220 -6.402 -0.182 -3.75 Ca 2.500e-03 Ca+2 2.325e-03 1.527e-03 -2.634 -2.816 -0.182 -17.91 - CaHCO3+ 1.738e-04 1.568e-04 -3.760 -3.805 -0.045 9.73 - CaCO3 1.014e-06 1.017e-06 -5.994 -5.993 0.001 -14.60 + CaHCO3+ 1.738e-04 1.567e-04 -3.760 -3.805 -0.045 9.73 + CaCO3 1.014e-06 1.016e-06 -5.994 -5.993 0.001 -14.60 CaOH+ 2.966e-10 2.660e-10 -9.528 -9.575 -0.047 (0) H(0) 5.340e-10 H2 2.670e-10 2.677e-10 -9.574 -9.572 0.001 28.61 @@ -3152,7 +3169,3 @@ End of simulation. Reading input data for simulation 4. ------------------------------------ -------------------------------- -End of Run after 0.035 Seconds. -------------------------------- - diff --git a/ex7.sel b/ex7.sel index da9f40e9..3e87649e 100644 --- a/ex7.sel +++ b/ex7.sel @@ -1,28 +1,28 @@ 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+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 1 react -99 -1.5001 -21.5495 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 2 react 1.0000e-03 -1.3543 -0.4983 -3.9804 -8.3808 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 2 react 2.0000e-03 -1.2453 -0.1973 -3.7280 -8.1826 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 2 react 3.0000e-03 -1.1581 -0.0212 -3.6048 -8.0877 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 2 react 4.0000e-03 -1.0912 -0.0069 -3.4390 -8.0245 1.1000e+00 5.0204e-04 1.1135e-02 3.7205e-05 4.5026e-04 1.6609e-07 0.0000e+00 - 2 react 8.0000e-03 -0.9096 -0.0263 -3.0144 -7.8876 1.1000e+00 2.9375e-03 6.5147e-02 3.3072e-04 2.5199e-03 2.5831e-06 0.0000e+00 - 2 react 1.6000e-02 -0.7175 -0.0600 -2.5773 -7.7537 1.1000e+00 8.3727e-03 1.8565e-01 1.4671e-03 6.6450e-03 2.0140e-05 0.0000e+00 - 2 react 3.2000e-02 -0.5497 -0.1105 -2.1264 -7.6102 1.1000e+00 2.1074e-02 4.6715e-01 5.4354e-03 1.4890e-02 1.4316e-04 0.0000e+00 - 2 react 6.4000e-02 -0.4347 -0.1674 -1.7740 -7.4984 1.1000e+00 5.0854e-02 1.1270e+00 1.7094e-02 3.1521e-02 7.7760e-04 0.0000e+00 - 2 react 1.2500e-01 -0.3738 -0.2103 -1.5956 -7.4482 1.1000e+00 1.1310e-01 2.5060e+00 4.3740e-02 6.3498e-02 2.6073e-03 0.0000e+00 - 2 react 2.5000e-01 -0.3427 -0.2371 -1.5130 -7.4286 1.1000e+00 2.4479e-01 5.4234e+00 1.0170e-01 1.2922e-01 6.8256e-03 0.0000e+00 - 2 react 5.0000e-01 -0.3277 -0.2513 -1.4759 -7.4210 1.1000e+00 5.1045e-01 1.1309e+01 2.1951e-01 2.6076e-01 1.5502e-02 0.0000e+00 - 2 react 1.0000e+00 -0.3204 -0.2586 -1.4585 -7.4178 1.1000e+00 1.0429e+00 2.3104e+01 4.5607e-01 5.2387e-01 3.2966e-02 0.0000e+00 - 3 i_gas -99 -1.5001 -21.5495 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 3 react 1.0000e-03 -1.4939 -3.2574 -4.4528 -9.5993 6.4111e-02 6.0800e-02 2.3190e+01 3.0424e-02 5.2421e-04 3.3422e-05 0.0000e+00 - 3 react 2.0000e-03 -1.4874 -2.9563 -4.1503 -9.3376 6.5179e-02 6.1814e-02 2.3190e+01 3.0880e-02 1.0486e-03 6.7073e-05 0.0000e+00 - 3 react 3.0000e-03 -1.4811 -2.7802 -3.9735 -9.1855 6.6249e-02 6.2829e-02 2.3190e+01 3.1336e-02 1.5730e-03 1.0078e-04 0.0000e+00 + 1 react -99 -1.5001 -21.5524 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 2 react 1.0000e-03 -1.3544 -0.4983 -3.9804 -8.3808 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 2 react 2.0000e-03 -1.2454 -0.1973 -3.7279 -8.1825 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 2 react 3.0000e-03 -1.1582 -0.0212 -3.6047 -8.0876 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 2 react 4.0000e-03 -1.0914 -0.0069 -3.4389 -8.0244 1.1000e+00 5.0197e-04 1.1134e-02 3.7187e-05 4.5021e-04 1.6610e-07 0.0000e+00 + 2 react 8.0000e-03 -0.9098 -0.0262 -3.0143 -7.8874 1.1000e+00 2.9373e-03 6.5142e-02 3.3055e-04 2.5198e-03 2.5836e-06 0.0000e+00 + 2 react 1.6000e-02 -0.7177 -0.0600 -2.5772 -7.7536 1.1000e+00 8.3718e-03 1.8563e-01 1.4663e-03 6.6449e-03 2.0143e-05 0.0000e+00 + 2 react 3.2000e-02 -0.5499 -0.1104 -2.1263 -7.6101 1.1000e+00 2.1071e-02 4.6708e-01 5.4326e-03 1.4890e-02 1.4316e-04 0.0000e+00 + 2 react 6.4000e-02 -0.4348 -0.1673 -1.7739 -7.4984 1.1000e+00 5.0847e-02 1.1268e+00 1.7087e-02 3.1521e-02 7.7758e-04 0.0000e+00 + 2 react 1.2500e-01 -0.3738 -0.2103 -1.5956 -7.4482 1.1000e+00 1.1309e-01 2.5057e+00 4.3730e-02 6.3498e-02 2.6073e-03 0.0000e+00 + 2 react 2.5000e-01 -0.3427 -0.2370 -1.5130 -7.4286 1.1000e+00 2.4478e-01 5.4231e+00 1.0169e-01 1.2922e-01 6.8255e-03 0.0000e+00 + 2 react 5.0000e-01 -0.3277 -0.2513 -1.4759 -7.4210 1.1000e+00 5.1044e-01 1.1308e+01 2.1949e-01 2.6076e-01 1.5502e-02 0.0000e+00 + 2 react 1.0000e+00 -0.3204 -0.2586 -1.4585 -7.4178 1.1000e+00 1.0429e+00 2.3104e+01 4.5605e-01 5.2387e-01 3.2966e-02 0.0000e+00 + 3 i_gas -99 -1.5001 -21.5524 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 3 react 1.0000e-03 -1.4939 -3.2574 -4.4528 -9.5993 6.4109e-02 6.0800e-02 2.3190e+01 3.0424e-02 5.2421e-04 3.3422e-05 0.0000e+00 + 3 react 2.0000e-03 -1.4874 -2.9563 -4.1503 -9.3376 6.5180e-02 6.1814e-02 2.3190e+01 3.0880e-02 1.0486e-03 6.7072e-05 0.0000e+00 + 3 react 3.0000e-03 -1.4811 -2.7802 -3.9735 -9.1855 6.6249e-02 6.2828e-02 2.3190e+01 3.1336e-02 1.5730e-03 1.0078e-04 0.0000e+00 3 react 4.0000e-03 -1.4748 -2.6552 -3.8480 -9.0783 6.7318e-02 6.3843e-02 2.3190e+01 3.1792e-02 2.0975e-03 1.3452e-04 0.0000e+00 3 react 8.0000e-03 -1.4506 -2.3542 -3.5461 -8.8235 7.1596e-02 6.7900e-02 2.3190e+01 3.3615e-02 4.1954e-03 2.6960e-04 0.0000e+00 3 react 1.6000e-02 -1.4059 -2.0531 -3.2447 -8.5767 8.0152e-02 7.6015e-02 2.3190e+01 3.7262e-02 8.3911e-03 5.3973e-04 0.0000e+00 - 3 react 3.2000e-02 -1.3283 -1.7522 -2.9439 -8.3425 9.7259e-02 9.2242e-02 2.3190e+01 4.4554e-02 1.6782e-02 1.0788e-03 0.0000e+00 - 3 react 6.4000e-02 -1.2055 -1.4513 -2.6441 -8.1258 1.3145e-01 1.2468e-01 2.3190e+01 5.9134e-02 3.3559e-02 2.1518e-03 0.0000e+00 - 3 react 1.2500e-01 -1.0385 -1.1608 -2.3556 -7.9353 1.9656e-01 1.8648e-01 2.3190e+01 8.6910e-02 6.5530e-02 4.1820e-03 0.0000e+00 - 3 react 2.5000e-01 -0.8204 -0.8602 -2.0577 -7.7555 3.2979e-01 3.1301e-01 2.3190e+01 1.4379e-01 1.3102e-01 8.3071e-03 0.0000e+00 - 3 react 5.0000e-01 -0.5684 -0.5600 -1.7598 -7.5884 5.9574e-01 5.6594e-01 2.3190e+01 2.5751e-01 2.6196e-01 1.6510e-02 0.0000e+00 - 3 react 1.0000e+00 -0.2954 -0.2603 -1.4608 -7.4290 1.1262e+00 1.0719e+00 2.3190e+01 4.8500e-01 5.2384e-01 3.2919e-02 0.0000e+00 + 3 react 3.2000e-02 -1.3283 -1.7522 -2.9439 -8.3425 9.7257e-02 9.2242e-02 2.3190e+01 4.4554e-02 1.6782e-02 1.0788e-03 0.0000e+00 + 3 react 6.4000e-02 -1.2055 -1.4513 -2.6441 -8.1258 1.3145e-01 1.2468e-01 2.3190e+01 5.9133e-02 3.3559e-02 2.1518e-03 0.0000e+00 + 3 react 1.2500e-01 -1.0385 -1.1608 -2.3556 -7.9353 1.9656e-01 1.8648e-01 2.3190e+01 8.6909e-02 6.5530e-02 4.1820e-03 0.0000e+00 + 3 react 2.5000e-01 -0.8204 -0.8602 -2.0577 -7.7555 3.2979e-01 3.1300e-01 2.3190e+01 1.4379e-01 1.3102e-01 8.3071e-03 0.0000e+00 + 3 react 5.0000e-01 -0.5684 -0.5600 -1.7598 -7.5884 5.9573e-01 5.6594e-01 2.3190e+01 2.5750e-01 2.6196e-01 1.6510e-02 0.0000e+00 + 3 react 1.0000e+00 -0.2955 -0.2603 -1.4608 -7.4290 1.1262e+00 1.0719e+00 2.3190e+01 4.8499e-01 5.2384e-01 3.2919e-02 0.0000e+00 diff --git a/ex8.out b/ex8.out index 4181b382..35e0b3f0 100644 --- a/ex8.out +++ b/ex8.out @@ -89,16 +89,15 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. pH = 8.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 9863 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9863 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89481 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.326e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 6.946e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 @@ -108,7 +107,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.324e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73 H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00 @@ -185,16 +184,15 @@ Initial solution 2. pH = 8.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 9862 - Density (g/cm³) = 1.00266 + Specific Conductance (µS/cm, 25°C) = 9862 + Density (g/cm³) = 1.00266 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.447e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 7.169e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 @@ -204,7 +202,7 @@ Initial solution 2. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.325e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73 H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00 @@ -276,6 +274,8 @@ Reading input data for simulation 5. 20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+") 30 GRAPH_SY CHARGE_BALANCE * 1e3 -end + + Reading data from Zn1e_7 ... USE solution 1 USE surface 1 EQUILIBRIUM_PHASES 1 @@ -305,12 +305,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 1.123e-04 Surface charge, eq - 2.006e-01 sigma, C/m² + 2.006e-01 sigma, C/m² 1.228e-01 psi, V -4.779e+00 -F*psi/RT 8.404e-03 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -345,26 +345,25 @@ Hfo_w pH = 5.000 Charge balance pe = 15.095 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9862 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.994e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -1.211e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.123e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 - Iterations = 16 + Iterations = 17 Total H = 1.110122e+02 Total O = 5.580609e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.212e-05 1.000e-05 -4.917 -5.000 -0.083 0.00 OH- 1.324e-09 1.009e-09 -8.878 -8.996 -0.118 -3.73 @@ -444,12 +443,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 9.667e-05 Surface charge, eq - 1.727e-01 sigma, C/m² + 1.727e-01 sigma, C/m² 1.152e-01 psi, V -4.486e+00 -F*psi/RT 1.127e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -484,26 +483,25 @@ Hfo_w pH = 5.250 Charge balance pe = 14.809 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9861 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.995e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -6.811e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -9.667e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 15 + Iterations = 14 Total H = 1.110122e+02 Total O = 5.580611e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.813e-06 5.623e-06 -5.167 -5.250 -0.083 0.00 OH- 2.355e-09 1.794e-09 -8.628 -8.746 -0.118 -3.73 @@ -583,12 +581,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 8.214e-05 Surface charge, eq - 1.468e-01 sigma, C/m² + 1.468e-01 sigma, C/m² 1.071e-01 psi, V -4.168e+00 -F*psi/RT 1.548e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -623,26 +621,25 @@ Hfo_w pH = 5.500 Charge balance pe = 14.523 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9861 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.996e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -3.827e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -8.214e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 15 + Iterations = 14 Total H = 1.110123e+02 Total O = 5.580613e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 3.831e-06 3.162e-06 -5.417 -5.500 -0.083 0.00 OH- 4.188e-09 3.190e-09 -8.378 -8.496 -0.118 -3.73 @@ -722,12 +719,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 6.888e-05 Surface charge, eq - 1.231e-01 sigma, C/m² + 1.231e-01 sigma, C/m² 9.838e-02 psi, V -3.829e+00 -F*psi/RT 2.173e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -762,26 +759,25 @@ Hfo_w pH = 5.750 Charge balance pe = 14.237 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9861 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.997e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -2.147e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -6.888e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 15 + Iterations = 14 Total H = 1.110123e+02 Total O = 5.580615e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 2.155e-06 1.778e-06 -5.667 -5.750 -0.083 0.00 OH- 7.448e-09 5.672e-09 -8.128 -8.246 -0.118 -3.73 @@ -861,12 +857,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 5.700e-05 Surface charge, eq - 1.019e-01 sigma, C/m² + 1.019e-01 sigma, C/m² 8.914e-02 psi, V -3.470e+00 -F*psi/RT 3.113e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -901,16 +897,15 @@ Hfo_w pH = 6.000 Charge balance pe = 13.952 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9861 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.997e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -1.198e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -5.700e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 14 @@ -920,7 +915,7 @@ Hfo_w ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.212e-06 1.000e-06 -5.917 -6.000 -0.083 0.00 OH- 1.324e-08 1.009e-08 -7.878 -7.996 -0.118 -3.73 @@ -1000,12 +995,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 4.647e-05 Surface charge, eq - 8.304e-02 sigma, C/m² + 8.304e-02 sigma, C/m² 7.941e-02 psi, V -3.091e+00 -F*psi/RT 4.545e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -1040,16 +1035,15 @@ Hfo_w pH = 6.250 Charge balance pe = 13.666 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9862 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.998e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -6.577e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -4.647e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 14 @@ -1059,7 +1053,7 @@ Hfo_w ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.813e-07 5.623e-07 -6.167 -6.250 -0.083 0.00 OH- 2.355e-08 1.794e-08 -7.628 -7.746 -0.118 -3.73 @@ -1139,12 +1133,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 3.722e-05 Surface charge, eq - 6.651e-02 sigma, C/m² + 6.651e-02 sigma, C/m² 6.921e-02 psi, V -2.694e+00 -F*psi/RT 6.762e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -1179,26 +1173,25 @@ Hfo_w pH = 6.500 Charge balance pe = 13.380 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9862 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.998e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -3.412e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -3.722e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 14 + Iterations = 13 Total H = 1.110124e+02 Total O = 5.580618e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 3.831e-07 3.162e-07 -6.417 -6.500 -0.083 0.00 OH- 4.188e-08 3.190e-08 -7.378 -7.496 -0.118 -3.73 @@ -1278,12 +1271,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 2.911e-05 Surface charge, eq - 5.203e-02 sigma, C/m² + 5.203e-02 sigma, C/m² 5.854e-02 psi, V -2.279e+00 -F*psi/RT 1.024e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -1318,16 +1311,15 @@ Hfo_w pH = 6.750 Charge balance pe = 13.095 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9862 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.999e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -1.409e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -2.911e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 14 @@ -1337,7 +1329,7 @@ Hfo_w ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 2.155e-07 1.778e-07 -6.667 -6.750 -0.083 0.00 OH- 7.448e-08 5.672e-08 -7.128 -7.246 -0.118 -3.73 @@ -1417,12 +1409,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 2.201e-05 Surface charge, eq - 3.934e-02 sigma, C/m² + 3.934e-02 sigma, C/m² 4.745e-02 psi, V -1.847e+00 -F*psi/RT 1.577e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -1457,16 +1449,15 @@ Hfo_w pH = 7.000 Charge balance pe = 12.809 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9862 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.999e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.134e-08 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -2.201e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 14 @@ -1476,7 +1467,7 @@ Hfo_w ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.324e-07 1.009e-07 -6.878 -6.996 -0.118 -3.73 H+ 1.212e-07 1.000e-07 -6.917 -7.000 -0.083 0.00 @@ -1556,12 +1547,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 1.575e-05 Surface charge, eq - 2.814e-02 sigma, C/m² + 2.814e-02 sigma, C/m² 3.597e-02 psi, V -1.400e+00 -F*psi/RT 2.466e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -1596,16 +1587,15 @@ Hfo_w pH = 7.250 Charge balance pe = 12.523 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9863 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9863 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.999e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.674e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.575e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 14 @@ -1615,7 +1605,7 @@ Hfo_w ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.355e-07 1.794e-07 -6.628 -6.746 -0.118 -3.73 H+ 6.813e-08 5.623e-08 -7.167 -7.250 -0.083 0.00 @@ -1695,12 +1685,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 1.013e-05 Surface charge, eq - 1.811e-02 sigma, C/m² + 1.811e-02 sigma, C/m² 2.418e-02 psi, V -9.410e-01 -F*psi/RT 3.902e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -1735,16 +1725,15 @@ Hfo_w pH = 7.500 Charge balance pe = 12.237 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9863 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9863 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89481 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.806e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.013e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 14 @@ -1754,7 +1743,7 @@ Hfo_w ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.188e-07 3.190e-07 -6.378 -6.496 -0.118 -3.73 H+ 3.831e-08 3.162e-08 -7.417 -7.500 -0.083 0.00 @@ -1834,12 +1823,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 4.962e-06 Surface charge, eq - 8.867e-03 sigma, C/m² + 8.867e-03 sigma, C/m² 1.217e-02 psi, V -4.736e-01 -F*psi/RT 6.228e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -1874,16 +1863,15 @@ Hfo_w pH = 7.750 Charge balance pe = 11.952 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9863 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9863 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89481 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 7.233e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -4.962e-06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -1893,7 +1881,7 @@ Hfo_w ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 7.448e-07 5.672e-07 -6.128 -6.246 -0.118 -3.73 H+ 2.155e-08 1.778e-08 -7.667 -7.750 -0.083 0.00 @@ -1973,12 +1961,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 1.787e-08 Surface charge, eq - 3.193e-05 sigma, C/m² + 3.193e-05 sigma, C/m² 4.423e-05 psi, V -1.722e-03 -F*psi/RT 9.983e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -2013,16 +2001,15 @@ Hfo_w pH = 8.000 Charge balance pe = 11.666 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9863 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9863 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89481 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.312e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.787e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 @@ -2032,7 +2019,7 @@ Hfo_w ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.324e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73 H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00 @@ -2115,6 +2102,8 @@ Reading input data for simulation 20. 20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+") 30 GRAPH_SY CHARGE_BALANCE * 1e3 -end + + Reading data from Zn1e_4 ... USE solution 2 USE surface 1 EQUILIBRIUM_PHASES 1 @@ -2144,12 +2133,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 1.124e-04 Surface charge, eq - 2.008e-01 sigma, C/m² + 2.008e-01 sigma, C/m² 1.228e-01 psi, V -4.780e+00 -F*psi/RT 8.398e-03 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -2184,16 +2173,15 @@ Hfo_w pH = 5.000 Charge balance pe = 15.095 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9861 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89479 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -1.211e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.124e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 Iterations = 21 @@ -2203,7 +2191,7 @@ Hfo_w ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.212e-05 1.000e-05 -4.917 -5.000 -0.083 0.00 OH- 1.325e-09 1.009e-09 -8.878 -8.996 -0.118 -3.73 @@ -2214,7 +2202,7 @@ N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.17 NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.42 N(0) 1.543e-06 - N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 29.29 + N2 7.716e-07 7.896e-07 -6.113 -6.103 0.010 29.29 N(3) 2.412e-13 NO2- 2.412e-13 1.817e-13 -12.618 -12.741 -0.123 25.24 N(5) 1.000e-01 @@ -2283,12 +2271,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 9.689e-05 Surface charge, eq - 1.731e-01 sigma, C/m² + 1.731e-01 sigma, C/m² 1.153e-01 psi, V -4.489e+00 -F*psi/RT 1.123e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -2323,26 +2311,25 @@ Hfo_w pH = 5.250 Charge balance pe = 14.809 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9860 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9860 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89479 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -6.802e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -9.689e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 21 + Iterations = 22 Total H = 1.110122e+02 Total O = 5.580611e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.813e-06 5.623e-06 -5.167 -5.250 -0.083 0.00 OH- 2.355e-09 1.794e-09 -8.628 -8.746 -0.118 -3.73 @@ -2351,9 +2338,9 @@ H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.17 - NH3 0.000e+00 0.000e+00 -57.016 -57.006 0.010 24.42 -N(0) 1.111e-06 - N2 5.553e-07 5.683e-07 -6.255 -6.245 0.010 29.29 + NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.42 +N(0) 1.110e-06 + N2 5.552e-07 5.682e-07 -6.256 -6.246 0.010 29.29 N(3) 2.843e-13 NO2- 2.843e-13 2.142e-13 -12.546 -12.669 -0.123 25.24 N(5) 1.000e-01 @@ -2422,12 +2409,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 8.259e-05 Surface charge, eq - 1.476e-01 sigma, C/m² + 1.476e-01 sigma, C/m² 1.073e-01 psi, V -4.178e+00 -F*psi/RT 1.533e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -2462,26 +2449,25 @@ Hfo_w pH = 5.500 Charge balance pe = 14.523 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9859 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9859 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89479 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -3.811e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -8.259e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 21 + Iterations = 22 Total H = 1.110123e+02 Total O = 5.580613e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 3.831e-06 3.162e-06 -5.417 -5.500 -0.083 0.00 OH- 4.189e-09 3.190e-09 -8.378 -8.496 -0.118 -3.73 @@ -2489,19 +2475,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.098 -53.226 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.17 NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42 -N(0) 7.997e-07 - N2 3.999e-07 4.092e-07 -6.398 -6.388 0.010 29.29 -N(3) 3.352e-13 - NO2- 3.352e-13 2.525e-13 -12.475 -12.598 -0.123 25.24 +N(0) 7.992e-07 + N2 3.996e-07 4.089e-07 -6.398 -6.388 0.010 29.29 +N(3) 3.351e-13 + NO2- 3.351e-13 2.525e-13 -12.475 -12.598 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.972e-02 Na+ 9.972e-02 7.828e-02 -1.001 -1.106 -0.105 -1.09 NaOH 2.440e-20 2.497e-20 -19.613 -19.603 0.010 (0) -O(0) 1.997e-06 - O2 9.987e-07 1.022e-06 -6.001 -5.991 0.010 30.40 +O(0) 1.998e-06 + O2 9.990e-07 1.022e-06 -6.000 -5.990 0.010 30.40 Zn 9.832e-05 Zn+2 9.830e-05 3.697e-05 -4.007 -4.432 -0.425 -24.68 ZnOH+ 1.636e-08 1.278e-08 -7.786 -7.894 -0.107 (0) @@ -2561,12 +2547,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 6.970e-05 Surface charge, eq - 1.245e-01 sigma, C/m² + 1.245e-01 sigma, C/m² 9.893e-02 psi, V -3.851e+00 -F*psi/RT 2.126e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -2601,16 +2587,15 @@ Hfo_w pH = 5.750 Charge balance pe = 14.237 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9859 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9859 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89479 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -2.118e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -6.970e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 22 @@ -2620,7 +2605,7 @@ Hfo_w ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 2.155e-06 1.778e-06 -5.667 -5.750 -0.083 0.00 OH- 7.449e-09 5.672e-09 -8.128 -8.246 -0.118 -3.73 @@ -2700,12 +2685,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 5.821e-05 Surface charge, eq - 1.040e-01 sigma, C/m² + 1.040e-01 sigma, C/m² 9.013e-02 psi, V -3.508e+00 -F*psi/RT 2.995e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -2740,16 +2725,15 @@ Hfo_w pH = 6.000 Charge balance pe = 13.952 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9860 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9860 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89479 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -1.147e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -5.821e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 22 @@ -2759,7 +2743,7 @@ Hfo_w ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.212e-06 1.000e-06 -5.917 -6.000 -0.083 0.00 OH- 1.325e-08 1.009e-08 -7.878 -7.996 -0.118 -3.73 @@ -2839,12 +2823,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 4.811e-05 Surface charge, eq - 8.597e-02 sigma, C/m² + 8.597e-02 sigma, C/m² 8.102e-02 psi, V -3.154e+00 -F*psi/RT 4.270e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -2879,16 +2863,15 @@ Hfo_w pH = 6.250 Charge balance pe = 13.666 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9860 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9860 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -5.675e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -4.811e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 22 @@ -2898,7 +2881,7 @@ Hfo_w ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.813e-07 5.623e-07 -6.167 -6.250 -0.083 0.00 OH- 2.355e-08 1.794e-08 -7.628 -7.746 -0.118 -3.73 @@ -2978,12 +2961,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 3.957e-05 Surface charge, eq - 7.070e-02 sigma, C/m² + 7.070e-02 sigma, C/m² 7.195e-02 psi, V -2.801e+00 -F*psi/RT 6.077e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -3018,16 +3001,15 @@ Hfo_w pH = 6.500 Charge balance pe = 13.380 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9860 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9860 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -1.822e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -3.957e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 22 @@ -3037,7 +3019,7 @@ Hfo_w ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 3.832e-07 3.162e-07 -6.417 -6.500 -0.083 0.00 OH- 4.189e-08 3.190e-08 -7.378 -7.496 -0.118 -3.73 @@ -3117,12 +3099,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 3.287e-05 Surface charge, eq - 5.874e-02 sigma, C/m² + 5.874e-02 sigma, C/m² 6.371e-02 psi, V -2.480e+00 -F*psi/RT 8.376e-02 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -3157,16 +3139,15 @@ Hfo_w pH = 6.750 Charge balance pe = 13.094 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9861 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.338e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -3.287e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 22 @@ -3176,7 +3157,7 @@ Hfo_w ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 2.155e-07 1.778e-07 -6.667 -6.750 -0.083 0.00 OH- 7.449e-08 5.672e-08 -7.128 -7.246 -0.118 -3.73 @@ -3256,12 +3237,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 2.819e-05 Surface charge, eq - 5.037e-02 sigma, C/m² + 5.037e-02 sigma, C/m² 5.718e-02 psi, V -2.226e+00 -F*psi/RT 1.080e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -3296,16 +3277,15 @@ Hfo_w pH = 7.000 Charge balance pe = 12.809 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9861 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.724e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -2.819e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 23 @@ -3315,7 +3295,7 @@ Hfo_w ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.325e-07 1.009e-07 -6.878 -6.996 -0.118 -3.73 H+ 1.212e-07 1.000e-07 -6.917 -7.000 -0.083 0.00 @@ -3395,12 +3375,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 2.512e-05 Surface charge, eq - 4.488e-02 sigma, C/m² + 4.488e-02 sigma, C/m² 5.252e-02 psi, V -2.044e+00 -F*psi/RT 1.295e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -3435,16 +3415,15 @@ Hfo_w pH = 7.250 Charge balance pe = 12.523 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9861 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 9.254e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -2.512e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 23 @@ -3454,7 +3433,7 @@ Hfo_w ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.355e-07 1.794e-07 -6.628 -6.746 -0.118 -3.73 H+ 6.813e-08 5.623e-08 -7.167 -7.250 -0.083 0.00 @@ -3534,12 +3513,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 2.288e-05 Surface charge, eq - 4.088e-02 sigma, C/m² + 4.088e-02 sigma, C/m² 4.889e-02 psi, V -1.903e+00 -F*psi/RT 1.491e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -3574,16 +3553,15 @@ Hfo_w pH = 7.500 Charge balance pe = 12.237 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9861 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.631e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -2.288e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 23 @@ -3593,7 +3571,7 @@ Hfo_w ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 4.189e-07 3.190e-07 -6.378 -6.496 -0.118 -3.73 H+ 3.831e-08 3.162e-08 -7.417 -7.500 -0.083 0.00 @@ -3673,12 +3651,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 2.080e-05 Surface charge, eq - 3.717e-02 sigma, C/m² + 3.717e-02 sigma, C/m² 4.535e-02 psi, V -1.765e+00 -F*psi/RT 1.711e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -3713,16 +3691,15 @@ Hfo_w pH = 7.750 Charge balance pe = 11.951 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9862 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.832e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -2.080e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 23 @@ -3732,7 +3709,7 @@ Hfo_w ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 7.448e-07 5.672e-07 -6.128 -6.246 -0.118 -3.73 H+ 2.155e-08 1.778e-08 -7.667 -7.750 -0.083 0.00 @@ -3812,12 +3789,12 @@ Diffuse Double Layer Surface-Complexation Model Hfo 1.854e-05 Surface charge, eq - 3.313e-02 sigma, C/m² + 3.313e-02 sigma, C/m² 4.129e-02 psi, V -1.607e+00 -F*psi/RT 2.004e-01 exp(-F*psi/RT) - 6.000e+02 specific area, m²/g - 5.400e+01 m² for 9.000e-02 g + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g Hfo_s @@ -3852,26 +3829,25 @@ Hfo_w pH = 8.000 Charge balance pe = 11.666 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 - Density (g/cm³) = 1.00265 + Specific Conductance (µS/cm, 25°C) = 9862 + Density (g/cm³) = 1.00265 Volume (L) = 1.00583 + Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.948e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.854e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 24 + Iterations = 25 Total H = 1.110127e+02 Total O = 5.580635e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.325e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73 H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00 @@ -3890,8 +3866,8 @@ N(5) 1.000e-01 Na 9.993e-02 Na+ 9.993e-02 7.845e-02 -1.000 -1.105 -0.105 -1.09 NaOH 7.734e-18 7.914e-18 -17.112 -17.102 0.010 (0) -O(0) 7.447e-08 - O2 3.724e-08 3.810e-08 -7.429 -7.419 0.010 30.40 +O(0) 7.448e-08 + O2 3.724e-08 3.811e-08 -7.429 -7.419 0.010 30.40 Zn 2.762e-05 Zn+2 2.514e-05 9.458e-06 -4.600 -5.024 -0.425 -24.68 ZnOH+ 1.323e-06 1.033e-06 -5.878 -5.986 -0.107 (0) @@ -3931,7 +3907,3 @@ End of simulation. Reading input data for simulation 34. ------------------------------------- -------------------------------- -End of Run after 0.035 Seconds. -------------------------------- - diff --git a/ex8.sel b/ex8.sel index 61578dca..133aaa03 100644 --- a/ex8.sel +++ b/ex8.sel @@ -12,11 +12,11 @@ 15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.80557e-07 0.0999953 1 -1.01328e-05 -0.00506665 1.1918e-09 4.0447e-09 9.4738e-08 16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.23295e-07 0.0999982 1 -4.96214e-06 -0.00248112 4.2167e-10 4.0771e-09 9.5483e-08 17 react 1 -99 0 1 8 11.666 -99 25.000 1.3124e-06 0.100001 1 -1.7871e-08 -8.9354e-06 1.4817e-10 4.0887e-09 9.5749e-08 - 20 react 2 -99 0 1 5 15.0946 -99 25.000 -1.21096e-05 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-05 1.3167e-08 2.9577e-07 + 20 react 2 -99 0 1 5 15.0945 -99 25.000 -1.21096e-05 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-05 1.3167e-08 2.9577e-07 21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80176e-06 0.10005 0.999998 -9.68903e-05 -0.0484692 9.9221e-05 3.6026e-08 7.3398e-07 22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.81085e-06 0.100056 0.999998 -8.25933e-05 -0.041314 9.8302e-05 9.7147e-08 1.5849e-06 23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1182e-06 0.100062 0.999999 -6.96993e-05 -0.034862 9.6949e-05 2.5852e-07 2.7639e-06 - 24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-06 0.100066 0.999999 -5.82072e-05 -0.0291122 9.5439e-05 6.8198e-07 3.8284e-06 + 24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-06 0.100066 0.999999 -5.82071e-05 -0.0291122 9.5439e-05 6.8198e-07 3.8284e-06 25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.67452e-07 0.100069 0.999999 -4.8109e-05 -0.0240603 9.3655e-05 1.7788e-06 4.4775e-06 26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.82222e-07 0.100071 1 -3.95664e-05 -0.0197871 9.0590e-05 4.4736e-06 4.7812e-06 27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.33839e-07 0.100068 1 -3.28749e-05 -0.0164401 8.4578e-05 1.0254e-05 4.9050e-06 diff --git a/ex9.out b/ex9.out index 76ecda41..23b36fe8 100644 --- a/ex9.out +++ b/ex9.out @@ -178,17 +178,16 @@ Initial solution 1. pH = 7.000 pe = 13.629 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 1192 - Density (g/cm³) = 0.99747 + Specific Conductance (µS/cm, 25°C) = 1192 + Density (g/cm³) = 0.99747 Volume (L) = 1.00315 + Viscosity (mPa s) = 0.89124 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.030e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.313e-07 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = 3.500e-18 + Total alkalinity (eq/kg) = 2.310e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.834e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 @@ -197,7 +196,7 @@ Initial solution 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.126e-07 1.012e-07 -6.949 -6.995 -0.046 -4.03 H+ 1.096e-07 1.000e-07 -6.960 -7.000 -0.040 0.00 @@ -205,6 +204,7 @@ Initial solution 1. Cl 1.020e-02 Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 Fe_diCl+ 9.148e-07 8.240e-07 -6.039 -6.084 -0.045 (0) + HCl 3.129e-10 3.160e-10 -9.505 -9.500 0.004 (0) Fe_di 1.000e-04 Fe_di+2 9.886e-05 6.507e-05 -4.005 -4.187 -0.182 (0) Fe_diCl+ 9.148e-07 8.240e-07 -6.039 -6.084 -0.045 (0) @@ -235,8 +235,8 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Negative moles in solution for Fe_tri, -6.101497e-06. Recovering... -WARNING: Negative moles in solution for Fe_tri, -1.392301e-06. Recovering... +WARNING: Negative moles in solution 1 for Fe_tri, -6.102356e-06. Recovering... +WARNING: Negative moles in solution 1 for Fe_tri, -1.391921e-06. Recovering... Using solution 1. Using pure phase assemblage 1. Using kinetics 1. @@ -247,7 +247,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -1.066e-06 1.000e+00 Fe_di -1 + Fe_di_ox -1.067e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -255,7 +255,7 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.665e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.669e-07 -----------------------------Solution composition------------------------------ @@ -263,63 +263,63 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.665e-07 Cl 1.020e-02 1.020e-02 Fe_di 9.893e-05 9.893e-05 - Fe_tri 1.066e-06 1.066e-06 + Fe_tri 1.067e-06 1.067e-06 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- - pH = 6.044 Charge balance + pH = 6.045 Charge balance pe = 14.585 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1192 - Density (g/cm³) = 0.99747 + Specific Conductance (µS/cm, 25°C) = 1192 + Density (g/cm³) = 0.99747 Volume (L) = 1.00315 + Viscosity (mPa s) = 0.89124 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.030e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.297e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = 7.978e-16 + Total alkalinity (eq/kg) = 1.298e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = 8.157e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 208 + Iterations = 208 (195 overall) Total H = 1.110124e+02 Total O = 5.550676e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.895e-07 9.029e-07 -6.005 -6.044 -0.040 0.00 - OH- 1.247e-08 1.121e-08 -7.904 -7.951 -0.046 -4.03 + H+ 9.887e-07 9.021e-07 -6.005 -6.045 -0.040 0.00 + OH- 1.248e-08 1.122e-08 -7.904 -7.950 -0.046 -4.03 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 Fe_diCl+ 9.069e-07 8.169e-07 -6.042 -6.088 -0.045 (0) - Fe_triCl+2 1.362e-13 8.965e-14 -12.866 -13.047 -0.182 (0) - Fe_triCl2+ 4.079e-15 3.674e-15 -14.389 -14.435 -0.045 (0) - Fe_triCl3 3.362e-18 3.370e-18 -17.473 -17.472 0.001 (0) + HCl 2.822e-09 2.851e-09 -8.549 -8.545 0.004 (0) + Fe_triCl+2 1.361e-13 8.960e-14 -12.866 -13.048 -0.182 (0) + Fe_triCl2+ 4.076e-15 3.672e-15 -14.390 -14.435 -0.045 (0) + Fe_triCl3 3.360e-18 3.368e-18 -17.474 -17.473 0.001 (0) Fe_di 9.893e-05 Fe_di+2 9.800e-05 6.450e-05 -4.009 -4.190 -0.182 (0) Fe_diCl+ 9.069e-07 8.169e-07 -6.042 -6.088 -0.045 (0) - Fe_diOH+ 2.507e-08 2.259e-08 -7.601 -7.646 -0.045 (0) -Fe_tri 1.066e-06 - Fe_tri(OH)2+ 9.416e-07 8.481e-07 -6.026 -6.072 -0.045 (0) - Fe_tri(OH)3 1.207e-07 1.210e-07 -6.918 -6.917 0.001 (0) - Fe_triOH+2 3.514e-09 2.313e-09 -8.454 -8.636 -0.182 (0) - Fe_tri(OH)4- 1.356e-10 1.221e-10 -9.868 -9.913 -0.045 (0) - Fe_tri+3 8.292e-13 3.236e-13 -12.081 -12.490 -0.409 (0) - Fe_triCl+2 1.362e-13 8.965e-14 -12.866 -13.047 -0.182 (0) - Fe_triCl2+ 4.079e-15 3.674e-15 -14.389 -14.435 -0.045 (0) - Fe_tri2(OH)2+4 7.673e-16 1.440e-16 -15.115 -15.842 -0.727 (0) - Fe_triCl3 3.362e-18 3.370e-18 -17.473 -17.472 0.001 (0) - Fe_tri3(OH)4+5 3.484e-19 2.552e-20 -18.458 -19.593 -1.135 (0) + Fe_diOH+ 2.510e-08 2.260e-08 -7.600 -7.646 -0.045 (0) +Fe_tri 1.067e-06 + Fe_tri(OH)2+ 9.427e-07 8.491e-07 -6.026 -6.071 -0.045 (0) + Fe_tri(OH)3 1.209e-07 1.212e-07 -6.917 -6.916 0.001 (0) + Fe_triOH+2 3.515e-09 2.314e-09 -8.454 -8.636 -0.182 (0) + Fe_tri(OH)4- 1.360e-10 1.225e-10 -9.866 -9.912 -0.045 (0) + Fe_tri+3 8.288e-13 3.234e-13 -12.082 -12.490 -0.409 (0) + Fe_triCl+2 1.361e-13 8.960e-14 -12.866 -13.048 -0.182 (0) + Fe_triCl2+ 4.076e-15 3.672e-15 -14.390 -14.435 -0.045 (0) + Fe_tri2(OH)2+4 7.678e-16 1.441e-16 -15.115 -15.841 -0.727 (0) + Fe_triCl3 3.360e-18 3.368e-18 -17.474 -17.473 0.001 (0) + Fe_tri3(OH)4+5 3.491e-19 2.556e-20 -18.457 -19.592 -1.135 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 1.009e-20 1.011e-20 -19.996 -19.995 0.001 (0) + NaOH 1.010e-20 1.012e-20 -19.996 -19.995 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -348,7 +348,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -7.416e-07 1.000e+00 Fe_di -1 + Fe_di_ox -7.429e-07 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -356,7 +356,7 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.854e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.858e-07 -----------------------------Solution composition------------------------------ @@ -364,24 +364,23 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.854e-07 Cl 1.020e-02 1.020e-02 Fe_di 9.819e-05 9.819e-05 - Fe_tri 1.808e-06 1.808e-06 + Fe_tri 1.810e-06 1.810e-06 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- pH = 5.807 Charge balance pe = 14.823 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1192 - Density (g/cm³) = 0.99747 + Specific Conductance (µS/cm, 25°C) = 1192 + Density (g/cm³) = 0.99747 Volume (L) = 1.00315 + Viscosity (mPa s) = 0.89124 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.030e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.039e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = 8.026e-16 + Total alkalinity (eq/kg) = 2.041e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = 8.186e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 27 Total H = 1.110124e+02 @@ -390,37 +389,38 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.854e-07 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.711e-06 1.561e-06 -5.767 -5.807 -0.040 0.00 - OH- 7.211e-09 6.481e-09 -8.142 -8.188 -0.046 -4.03 + H+ 1.710e-06 1.560e-06 -5.767 -5.807 -0.040 0.00 + OH- 7.217e-09 6.487e-09 -8.142 -8.188 -0.046 -4.03 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 Fe_diCl+ 9.002e-07 8.108e-07 -6.046 -6.091 -0.045 (0) - Fe_triCl+2 7.235e-13 4.762e-13 -12.141 -12.322 -0.182 (0) - Fe_triCl2+ 2.167e-14 1.951e-14 -13.664 -13.710 -0.045 (0) - Fe_triCl3 1.786e-17 1.790e-17 -16.748 -16.747 0.001 (0) + HCl 4.880e-09 4.929e-09 -8.312 -8.307 0.004 (0) + Fe_triCl+2 7.232e-13 4.760e-13 -12.141 -12.322 -0.182 (0) + Fe_triCl2+ 2.166e-14 1.951e-14 -13.664 -13.710 -0.045 (0) + Fe_triCl3 1.785e-17 1.790e-17 -16.748 -16.747 0.001 (0) Fe_di 9.819e-05 Fe_di+2 9.728e-05 6.403e-05 -4.012 -4.194 -0.182 (0) Fe_diCl+ 9.002e-07 8.108e-07 -6.046 -6.091 -0.045 (0) - Fe_diOH+ 1.439e-08 1.296e-08 -7.842 -7.887 -0.045 (0) -Fe_tri 1.808e-06 - Fe_tri(OH)2+ 1.673e-06 1.507e-06 -5.777 -5.822 -0.045 (0) - Fe_tri(OH)3 1.240e-07 1.243e-07 -6.907 -6.906 0.001 (0) - Fe_triOH+2 1.080e-08 7.106e-09 -7.967 -8.148 -0.182 (0) - Fe_tri(OH)4- 8.057e-11 7.257e-11 -10.094 -10.139 -0.045 (0) - Fe_tri+3 4.405e-12 1.719e-12 -11.356 -11.765 -0.409 (0) - Fe_triCl+2 7.235e-13 4.762e-13 -12.141 -12.322 -0.182 (0) - Fe_triCl2+ 2.167e-14 1.951e-14 -13.664 -13.710 -0.045 (0) - Fe_tri2(OH)2+4 7.241e-15 1.359e-15 -14.140 -14.867 -0.727 (0) - Fe_triCl3 1.786e-17 1.790e-17 -16.748 -16.747 0.001 (0) - Fe_tri3(OH)4+5 5.841e-18 4.278e-19 -17.234 -18.369 -1.135 (0) + Fe_diOH+ 1.441e-08 1.298e-08 -7.841 -7.887 -0.045 (0) +Fe_tri 1.810e-06 + Fe_tri(OH)2+ 1.675e-06 1.509e-06 -5.776 -5.821 -0.045 (0) + Fe_tri(OH)3 1.243e-07 1.246e-07 -6.906 -6.905 0.001 (0) + Fe_triOH+2 1.080e-08 7.109e-09 -7.967 -8.148 -0.182 (0) + Fe_tri(OH)4- 8.083e-11 7.281e-11 -10.092 -10.138 -0.045 (0) + Fe_tri+3 4.403e-12 1.718e-12 -11.356 -11.765 -0.409 (0) + Fe_triCl+2 7.232e-13 4.760e-13 -12.141 -12.322 -0.182 (0) + Fe_triCl2+ 2.166e-14 1.951e-14 -13.664 -13.710 -0.045 (0) + Fe_tri2(OH)2+4 7.248e-15 1.360e-15 -14.140 -14.866 -0.727 (0) + Fe_triCl3 1.785e-17 1.790e-17 -16.748 -16.747 0.001 (0) + Fe_tri3(OH)4+5 5.855e-18 4.288e-19 -17.232 -18.368 -1.135 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 5.833e-21 5.847e-21 -20.234 -20.233 0.001 (0) + NaOH 5.838e-21 5.852e-21 -20.234 -20.233 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -428,7 +428,7 @@ O(0) 5.465e-04 Phase SI** log IAP log K(298 K, 1 atm) - Goethite 6.65 5.65 -1.00 Fe_triOOH + 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 @@ -449,7 +449,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -1.626e-06 1.000e+00 Fe_di -1 + Fe_di_ox -1.629e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -457,32 +457,31 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.065e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.073e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 9.657e-05 9.657e-05 - Fe_tri 3.433e-06 3.433e-06 + Fe_di 9.656e-05 9.656e-05 + Fe_tri 3.439e-06 3.439e-06 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- pH = 5.522 Charge balance - pe = 15.108 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1193 - Density (g/cm³) = 0.99747 + pe = 15.107 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1193 + Density (g/cm³) = 0.99747 Volume (L) = 1.00315 + Viscosity (mPa s) = 0.89124 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.029e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.665e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = 8.949e-16 + Total alkalinity (eq/kg) = 3.670e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = 9.113e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 67 Total H = 1.110124e+02 @@ -491,37 +490,38 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.065e-07 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 3.298e-06 3.009e-06 -5.482 -5.522 -0.040 0.00 - OH- 3.741e-09 3.362e-09 -8.427 -8.473 -0.046 -4.03 + H+ 3.295e-06 3.006e-06 -5.482 -5.522 -0.040 0.00 + OH- 3.745e-09 3.366e-09 -8.427 -8.473 -0.046 -4.03 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 8.854e-07 7.975e-07 -6.053 -6.098 -0.045 (0) - Fe_triCl+2 5.249e-12 3.455e-12 -11.280 -11.462 -0.182 (0) + Fe_diCl+ 8.853e-07 7.975e-07 -6.053 -6.098 -0.045 (0) + HCl 9.406e-09 9.501e-09 -8.027 -8.022 0.004 (0) + Fe_triCl+2 5.248e-12 3.454e-12 -11.280 -11.462 -0.182 (0) Fe_triCl2+ 1.572e-13 1.416e-13 -12.804 -12.849 -0.045 (0) - Fe_triCl3 1.296e-16 1.299e-16 -15.887 -15.886 0.001 (0) -Fe_di 9.657e-05 - Fe_di+2 9.567e-05 6.298e-05 -4.019 -4.201 -0.182 (0) - Fe_diCl+ 8.854e-07 7.975e-07 -6.053 -6.098 -0.045 (0) - Fe_diOH+ 7.345e-09 6.616e-09 -8.134 -8.179 -0.045 (0) -Fe_tri 3.433e-06 - Fe_tri(OH)2+ 3.267e-06 2.943e-06 -5.486 -5.531 -0.045 (0) - Fe_tri(OH)3 1.256e-07 1.259e-07 -6.901 -6.900 0.001 (0) - Fe_triOH+2 4.064e-08 2.675e-08 -7.391 -7.573 -0.182 (0) - Fe_tri(OH)4- 4.236e-11 3.815e-11 -10.373 -10.418 -0.045 (0) - Fe_tri+3 3.196e-11 1.247e-11 -10.495 -10.904 -0.409 (0) - Fe_triCl+2 5.249e-12 3.455e-12 -11.280 -11.462 -0.182 (0) + Fe_triCl3 1.296e-16 1.299e-16 -15.888 -15.887 0.001 (0) +Fe_di 9.656e-05 + Fe_di+2 9.567e-05 6.297e-05 -4.019 -4.201 -0.182 (0) + Fe_diCl+ 8.853e-07 7.975e-07 -6.053 -6.098 -0.045 (0) + Fe_diOH+ 7.351e-09 6.622e-09 -8.134 -8.179 -0.045 (0) +Fe_tri 3.439e-06 + Fe_tri(OH)2+ 3.272e-06 2.947e-06 -5.485 -5.531 -0.045 (0) + Fe_tri(OH)3 1.260e-07 1.263e-07 -6.900 -6.899 0.001 (0) + Fe_triOH+2 4.067e-08 2.677e-08 -7.391 -7.572 -0.182 (0) + Fe_tri(OH)4- 4.251e-11 3.829e-11 -10.372 -10.417 -0.045 (0) + Fe_tri+3 3.195e-11 1.247e-11 -10.496 -10.904 -0.409 (0) + Fe_triCl+2 5.248e-12 3.454e-12 -11.280 -11.462 -0.182 (0) Fe_triCl2+ 1.572e-13 1.416e-13 -12.804 -12.849 -0.045 (0) - Fe_tri2(OH)2+4 1.026e-13 1.926e-14 -12.989 -13.715 -0.727 (0) - Fe_tri3(OH)4+5 1.616e-16 1.184e-17 -15.791 -16.927 -1.135 (0) - Fe_triCl3 1.296e-16 1.299e-16 -15.887 -15.886 0.001 (0) + Fe_tri2(OH)2+4 1.027e-13 1.929e-14 -12.988 -13.715 -0.727 (0) + Fe_tri3(OH)4+5 1.621e-16 1.188e-17 -15.790 -16.925 -1.135 (0) + Fe_triCl3 1.296e-16 1.299e-16 -15.888 -15.887 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 3.026e-21 3.034e-21 -20.519 -20.518 0.001 (0) + NaOH 3.029e-21 3.036e-21 -20.519 -20.518 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -550,7 +550,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -1.967e-06 1.000e+00 Fe_di -1 + Fe_di_ox -1.971e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -558,32 +558,31 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.919e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.928e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 9.460e-05 9.460e-05 - Fe_tri 5.400e-06 5.400e-06 + Fe_di 9.459e-05 9.459e-05 + Fe_tri 5.410e-06 5.410e-06 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- pH = 5.324 Charge balance - pe = 15.306 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1194 - Density (g/cm³) = 0.99747 + pe = 15.305 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1194 + Density (g/cm³) = 0.99747 Volume (L) = 1.00315 + Viscosity (mPa s) = 0.89124 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.029e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.632e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = 6.869e-15 + Total alkalinity (eq/kg) = 5.641e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.893e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 26 Total H = 1.110124e+02 @@ -592,37 +591,38 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.919e-07 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.200e-06 4.745e-06 -5.284 -5.324 -0.040 0.00 - OH- 2.373e-09 2.132e-09 -8.625 -8.671 -0.046 -4.03 + H+ 5.195e-06 4.740e-06 -5.284 -5.324 -0.040 0.00 + OH- 2.375e-09 2.134e-09 -8.624 -8.671 -0.046 -4.03 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 8.674e-07 7.813e-07 -6.062 -6.107 -0.045 (0) + Fe_diCl+ 8.673e-07 7.812e-07 -6.062 -6.107 -0.045 (0) + HCl 1.483e-08 1.498e-08 -7.829 -7.824 0.004 (0) Fe_triCl+2 2.066e-11 1.360e-11 -10.685 -10.866 -0.182 (0) - Fe_triCl2+ 6.189e-13 5.574e-13 -12.208 -12.254 -0.045 (0) - Fe_triCl3 5.102e-16 5.114e-16 -15.292 -15.291 0.001 (0) -Fe_di 9.460e-05 - Fe_di+2 9.373e-05 6.170e-05 -4.028 -4.210 -0.182 (0) - Fe_diCl+ 8.674e-07 7.813e-07 -6.062 -6.107 -0.045 (0) - Fe_diOH+ 4.563e-09 4.110e-09 -8.341 -8.386 -0.045 (0) -Fe_tri 5.400e-06 - Fe_tri(OH)2+ 5.172e-06 4.659e-06 -5.286 -5.332 -0.045 (0) - Fe_tri(OH)3 1.262e-07 1.265e-07 -6.899 -6.898 0.001 (0) - Fe_triOH+2 1.015e-07 6.678e-08 -6.994 -7.175 -0.182 (0) - Fe_tri+3 1.258e-10 4.910e-11 -9.900 -10.309 -0.409 (0) - Fe_tri(OH)4- 2.697e-11 2.430e-11 -10.569 -10.614 -0.045 (0) + Fe_triCl2+ 6.187e-13 5.573e-13 -12.209 -12.254 -0.045 (0) + Fe_triCl3 5.101e-16 5.113e-16 -15.292 -15.291 0.001 (0) +Fe_di 9.459e-05 + Fe_di+2 9.372e-05 6.169e-05 -4.028 -4.210 -0.182 (0) + Fe_diCl+ 8.673e-07 7.812e-07 -6.062 -6.107 -0.045 (0) + Fe_diOH+ 4.567e-09 4.114e-09 -8.340 -8.386 -0.045 (0) +Fe_tri 5.410e-06 + Fe_tri(OH)2+ 5.181e-06 4.667e-06 -5.286 -5.331 -0.045 (0) + Fe_tri(OH)3 1.265e-07 1.268e-07 -6.898 -6.897 0.001 (0) + Fe_triOH+2 1.015e-07 6.683e-08 -6.993 -7.175 -0.182 (0) + Fe_tri+3 1.258e-10 4.909e-11 -9.900 -10.309 -0.409 (0) + Fe_tri(OH)4- 2.707e-11 2.438e-11 -10.567 -10.613 -0.045 (0) Fe_triCl+2 2.066e-11 1.360e-11 -10.685 -10.866 -0.182 (0) - Fe_tri2(OH)2+4 6.394e-13 1.200e-13 -12.194 -12.921 -0.726 (0) - Fe_triCl2+ 6.189e-13 5.574e-13 -12.208 -12.254 -0.045 (0) - Fe_tri3(OH)4+5 1.595e-15 1.169e-16 -14.797 -15.932 -1.135 (0) - Fe_triCl3 5.102e-16 5.114e-16 -15.292 -15.291 0.001 (0) + Fe_tri2(OH)2+4 6.404e-13 1.202e-13 -12.194 -12.920 -0.726 (0) + Fe_triCl2+ 6.187e-13 5.573e-13 -12.209 -12.254 -0.045 (0) + Fe_tri3(OH)4+5 1.600e-15 1.172e-16 -14.796 -15.931 -1.135 (0) + Fe_triCl3 5.101e-16 5.113e-16 -15.292 -15.291 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 1.919e-21 1.924e-21 -20.717 -20.716 0.001 (0) + NaOH 1.921e-21 1.926e-21 -20.716 -20.715 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -651,7 +651,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -1.889e-06 1.000e+00 Fe_di -1 + Fe_di_ox -1.892e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -659,32 +659,31 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.723e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.731e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 9.271e-05 9.271e-05 - Fe_tri 7.289e-06 7.289e-06 + Fe_di 9.270e-05 9.270e-05 + Fe_tri 7.302e-06 7.302e-06 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- - pH = 5.194 Charge balance + pH = 5.195 Charge balance pe = 15.435 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1194 - Density (g/cm³) = 0.99747 + Specific Conductance (µS/cm, 25°C) = 1194 + Density (g/cm³) = 0.99747 Volume (L) = 1.00315 + Viscosity (mPa s) = 0.89124 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.029e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.520e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = 6.870e-15 + Total alkalinity (eq/kg) = 7.533e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.912e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110124e+02 @@ -693,37 +692,38 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.723e-07 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.004e-06 6.391e-06 -5.155 -5.194 -0.040 0.00 - OH- 1.762e-09 1.583e-09 -8.754 -8.800 -0.046 -4.03 + H+ 6.997e-06 6.384e-06 -5.155 -5.195 -0.040 0.00 + OH- 1.763e-09 1.585e-09 -8.754 -8.800 -0.046 -4.03 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 8.501e-07 7.658e-07 -6.071 -6.116 -0.045 (0) - Fe_triCl+2 5.057e-11 3.329e-11 -10.296 -10.478 -0.182 (0) + Fe_diCl+ 8.500e-07 7.657e-07 -6.071 -6.116 -0.045 (0) + HCl 1.997e-08 2.018e-08 -7.700 -7.695 0.004 (0) + Fe_triCl+2 5.056e-11 3.328e-11 -10.296 -10.478 -0.182 (0) Fe_triCl2+ 1.514e-12 1.364e-12 -11.820 -11.865 -0.045 (0) - Fe_triCl3 1.249e-15 1.252e-15 -14.904 -14.903 0.001 (0) -Fe_di 9.271e-05 - Fe_di+2 9.186e-05 6.047e-05 -4.037 -4.218 -0.182 (0) - Fe_diCl+ 8.501e-07 7.658e-07 -6.071 -6.116 -0.045 (0) - Fe_diOH+ 3.321e-09 2.991e-09 -8.479 -8.524 -0.045 (0) -Fe_tri 7.289e-06 - Fe_tri(OH)2+ 6.978e-06 6.285e-06 -5.156 -5.202 -0.045 (0) - Fe_triOH+2 1.843e-07 1.213e-07 -6.734 -6.916 -0.182 (0) - Fe_tri(OH)3 1.264e-07 1.267e-07 -6.898 -6.897 0.001 (0) + Fe_triCl3 1.248e-15 1.251e-15 -14.904 -14.903 0.001 (0) +Fe_di 9.270e-05 + Fe_di+2 9.185e-05 6.046e-05 -4.037 -4.219 -0.182 (0) + Fe_diCl+ 8.500e-07 7.657e-07 -6.071 -6.116 -0.045 (0) + Fe_diOH+ 3.323e-09 2.994e-09 -8.478 -8.524 -0.045 (0) +Fe_tri 7.302e-06 + Fe_tri(OH)2+ 6.990e-06 6.296e-06 -5.156 -5.201 -0.045 (0) + Fe_triOH+2 1.845e-07 1.214e-07 -6.734 -6.916 -0.182 (0) + Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0) Fe_tri+3 3.078e-10 1.201e-10 -9.512 -9.920 -0.409 (0) - Fe_triCl+2 5.057e-11 3.329e-11 -10.296 -10.478 -0.182 (0) - Fe_tri(OH)4- 2.006e-11 1.807e-11 -10.698 -10.743 -0.045 (0) - Fe_tri2(OH)2+4 2.111e-12 3.963e-13 -11.676 -12.402 -0.726 (0) + Fe_triCl+2 5.056e-11 3.328e-11 -10.296 -10.478 -0.182 (0) + Fe_tri(OH)4- 2.013e-11 1.814e-11 -10.696 -10.741 -0.045 (0) + Fe_tri2(OH)2+4 2.114e-12 3.969e-13 -11.675 -12.401 -0.726 (0) Fe_triCl2+ 1.514e-12 1.364e-12 -11.820 -11.865 -0.045 (0) - Fe_tri3(OH)4+5 7.101e-15 5.204e-16 -14.149 -15.284 -1.135 (0) - Fe_triCl3 1.249e-15 1.252e-15 -14.904 -14.903 0.001 (0) + Fe_tri3(OH)4+5 7.125e-15 5.221e-16 -14.147 -15.282 -1.135 (0) + Fe_triCl3 1.248e-15 1.251e-15 -14.904 -14.903 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 1.425e-21 1.428e-21 -20.846 -20.845 0.001 (0) + NaOH 1.426e-21 1.430e-21 -20.846 -20.845 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -752,7 +752,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -2.424e-06 1.000e+00 Fe_di -1 + Fe_di_ox -2.428e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -760,32 +760,31 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.060e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.071e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 9.029e-05 9.029e-05 - Fe_tri 9.712e-06 9.712e-06 + Fe_di 9.027e-05 9.027e-05 + Fe_tri 9.729e-06 9.729e-06 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- pH = 5.072 Charge balance pe = 15.557 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1195 - Density (g/cm³) = 0.99747 + Specific Conductance (µS/cm, 25°C) = 1195 + Density (g/cm³) = 0.99747 Volume (L) = 1.00315 + Viscosity (mPa s) = 0.89124 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.029e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.944e-06 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = 6.880e-15 + Total alkalinity (eq/kg) = 9.960e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.916e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110124e+02 @@ -794,37 +793,38 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.060e-07 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.285e-06 8.472e-06 -5.032 -5.072 -0.040 0.00 - OH- 1.329e-09 1.194e-09 -8.877 -8.923 -0.046 -4.03 + H+ 9.276e-06 8.464e-06 -5.033 -5.072 -0.040 0.00 + OH- 1.330e-09 1.195e-09 -8.876 -8.922 -0.046 -4.03 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 8.280e-07 7.458e-07 -6.082 -6.127 -0.045 (0) - Fe_triCl+2 1.180e-10 7.765e-11 -9.928 -10.110 -0.182 (0) - Fe_triCl2+ 3.533e-12 3.182e-12 -11.452 -11.497 -0.045 (0) + Fe_diCl+ 8.278e-07 7.456e-07 -6.082 -6.127 -0.045 (0) + HCl 2.648e-08 2.675e-08 -7.577 -7.573 0.004 (0) + Fe_triCl+2 1.179e-10 7.763e-11 -9.928 -10.110 -0.182 (0) + Fe_triCl2+ 3.532e-12 3.181e-12 -11.452 -11.497 -0.045 (0) Fe_triCl3 2.912e-15 2.919e-15 -14.536 -14.535 0.001 (0) -Fe_di 9.029e-05 - Fe_di+2 8.946e-05 5.889e-05 -4.048 -4.230 -0.182 (0) - Fe_diCl+ 8.280e-07 7.458e-07 -6.082 -6.127 -0.045 (0) - Fe_diOH+ 2.439e-09 2.197e-09 -8.613 -8.658 -0.045 (0) -Fe_tri 9.712e-06 - Fe_tri(OH)2+ 9.261e-06 8.342e-06 -5.033 -5.079 -0.045 (0) - Fe_triOH+2 3.243e-07 2.135e-07 -6.489 -6.671 -0.182 (0) - Fe_tri(OH)3 1.265e-07 1.268e-07 -6.898 -6.897 0.001 (0) - Fe_tri+3 7.180e-10 2.803e-10 -9.144 -9.552 -0.409 (0) - Fe_triCl+2 1.180e-10 7.765e-11 -9.928 -10.110 -0.182 (0) - Fe_tri(OH)4- 1.515e-11 1.364e-11 -10.820 -10.865 -0.045 (0) - Fe_tri2(OH)2+4 6.533e-12 1.227e-12 -11.185 -11.911 -0.726 (0) - Fe_triCl2+ 3.533e-12 3.182e-12 -11.452 -11.497 -0.045 (0) - Fe_tri3(OH)4+5 2.917e-14 2.138e-15 -13.535 -14.670 -1.135 (0) +Fe_di 9.027e-05 + Fe_di+2 8.944e-05 5.888e-05 -4.048 -4.230 -0.182 (0) + Fe_diCl+ 8.278e-07 7.456e-07 -6.082 -6.127 -0.045 (0) + Fe_diOH+ 2.441e-09 2.199e-09 -8.612 -8.658 -0.045 (0) +Fe_tri 9.729e-06 + Fe_tri(OH)2+ 9.277e-06 8.356e-06 -5.033 -5.078 -0.045 (0) + Fe_triOH+2 3.246e-07 2.137e-07 -6.489 -6.670 -0.182 (0) + Fe_tri(OH)3 1.268e-07 1.271e-07 -6.897 -6.896 0.001 (0) + Fe_tri+3 7.178e-10 2.802e-10 -9.144 -9.553 -0.409 (0) + Fe_triCl+2 1.179e-10 7.763e-11 -9.928 -10.110 -0.182 (0) + Fe_tri(OH)4- 1.520e-11 1.370e-11 -10.818 -10.863 -0.045 (0) + Fe_tri2(OH)2+4 6.543e-12 1.229e-12 -11.184 -11.911 -0.726 (0) + Fe_triCl2+ 3.532e-12 3.181e-12 -11.452 -11.497 -0.045 (0) + Fe_tri3(OH)4+5 2.927e-14 2.145e-15 -13.534 -14.668 -1.135 (0) Fe_triCl3 2.912e-15 2.919e-15 -14.536 -14.535 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 1.075e-21 1.077e-21 -20.969 -20.968 0.001 (0) + NaOH 1.076e-21 1.079e-21 -20.968 -20.967 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -853,7 +853,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -2.479e-06 1.000e+00 Fe_di -1 + Fe_di_ox -2.484e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -861,32 +861,31 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.200e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.211e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 8.781e-05 8.781e-05 - Fe_tri 1.219e-05 1.219e-05 + Fe_di 8.779e-05 8.779e-05 + Fe_tri 1.221e-05 1.221e-05 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- pH = 4.976 Charge balance pe = 15.653 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1196 - Density (g/cm³) = 0.99747 + Specific Conductance (µS/cm, 25°C) = 1196 + Density (g/cm³) = 0.99747 Volume (L) = 1.00314 + Viscosity (mPa s) = 0.89124 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.029e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.242e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = 6.870e-15 + Total alkalinity (eq/kg) = 1.244e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.904e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+02 @@ -895,37 +894,38 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.200e-07 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.158e-05 1.057e-05 -4.936 -4.976 -0.040 0.00 - OH- 1.065e-09 9.574e-10 -8.973 -9.019 -0.046 -4.03 + H+ 1.157e-05 1.056e-05 -4.937 -4.976 -0.040 0.00 + OH- 1.066e-09 9.584e-10 -8.972 -9.018 -0.046 -4.03 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 8.053e-07 7.253e-07 -6.094 -6.139 -0.045 (0) - Fe_triCl+2 2.291e-10 1.508e-10 -9.640 -9.822 -0.182 (0) - Fe_triCl2+ 6.860e-12 6.180e-12 -11.164 -11.209 -0.045 (0) - Fe_triCl3 5.656e-15 5.669e-15 -14.247 -14.246 0.001 (0) -Fe_di 8.781e-05 - Fe_di+2 8.700e-05 5.727e-05 -4.060 -4.242 -0.182 (0) - Fe_diCl+ 8.053e-07 7.253e-07 -6.094 -6.139 -0.045 (0) - Fe_diOH+ 1.902e-09 1.713e-09 -8.721 -8.766 -0.045 (0) -Fe_tri 1.219e-05 - Fe_tri(OH)2+ 1.156e-05 1.041e-05 -4.937 -4.982 -0.045 (0) - Fe_triOH+2 5.049e-07 3.324e-07 -6.297 -6.478 -0.182 (0) - Fe_tri(OH)3 1.266e-07 1.269e-07 -6.898 -6.897 0.001 (0) - Fe_tri+3 1.394e-09 5.442e-10 -8.856 -9.264 -0.409 (0) - Fe_triCl+2 2.291e-10 1.508e-10 -9.640 -9.822 -0.182 (0) - Fe_tri2(OH)2+4 1.583e-11 2.974e-12 -10.800 -11.527 -0.726 (0) - Fe_tri(OH)4- 1.215e-11 1.095e-11 -10.915 -10.961 -0.045 (0) - Fe_triCl2+ 6.860e-12 6.180e-12 -11.164 -11.209 -0.045 (0) - Fe_tri3(OH)4+5 8.822e-14 6.469e-15 -13.054 -14.189 -1.135 (0) - Fe_triCl3 5.656e-15 5.669e-15 -14.247 -14.246 0.001 (0) + Fe_diCl+ 8.051e-07 7.252e-07 -6.094 -6.140 -0.045 (0) + HCl 3.303e-08 3.337e-08 -7.481 -7.477 0.004 (0) + Fe_triCl+2 2.290e-10 1.508e-10 -9.640 -9.822 -0.182 (0) + Fe_triCl2+ 6.859e-12 6.178e-12 -11.164 -11.209 -0.045 (0) + Fe_triCl3 5.655e-15 5.668e-15 -14.248 -14.247 0.001 (0) +Fe_di 8.779e-05 + Fe_di+2 8.698e-05 5.726e-05 -4.061 -4.242 -0.182 (0) + Fe_diCl+ 8.051e-07 7.252e-07 -6.094 -6.140 -0.045 (0) + Fe_diOH+ 1.903e-09 1.715e-09 -8.720 -8.766 -0.045 (0) +Fe_tri 1.221e-05 + Fe_tri(OH)2+ 1.158e-05 1.043e-05 -4.936 -4.982 -0.045 (0) + Fe_triOH+2 5.053e-07 3.327e-07 -6.296 -6.478 -0.182 (0) + Fe_tri(OH)3 1.269e-07 1.272e-07 -6.896 -6.895 0.001 (0) + Fe_tri+3 1.394e-09 5.441e-10 -8.856 -9.264 -0.409 (0) + Fe_triCl+2 2.290e-10 1.508e-10 -9.640 -9.822 -0.182 (0) + Fe_tri2(OH)2+4 1.586e-11 2.978e-12 -10.800 -11.526 -0.726 (0) + Fe_tri(OH)4- 1.220e-11 1.099e-11 -10.914 -10.959 -0.045 (0) + Fe_triCl2+ 6.859e-12 6.178e-12 -11.164 -11.209 -0.045 (0) + Fe_tri3(OH)4+5 8.852e-14 6.490e-15 -13.053 -14.188 -1.135 (0) + Fe_triCl3 5.655e-15 5.668e-15 -14.248 -14.247 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 8.618e-22 8.638e-22 -21.065 -21.064 0.001 (0) + NaOH 8.626e-22 8.647e-22 -21.064 -21.063 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -954,7 +954,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -3.110e-06 1.000e+00 Fe_di -1 + Fe_di_ox -3.115e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -962,32 +962,31 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.777e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.790e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 8.470e-05 8.470e-05 - Fe_tri 1.530e-05 1.530e-05 + Fe_di 8.467e-05 8.467e-05 + Fe_tri 1.533e-05 1.533e-05 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- - pH = 4.881 Charge balance + pH = 4.882 Charge balance pe = 15.748 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1197 - Density (g/cm³) = 0.99747 + Specific Conductance (µS/cm, 25°C) = 1197 + Density (g/cm³) = 0.99747 Volume (L) = 1.00314 + Viscosity (mPa s) = 0.89124 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.028e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.553e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = 6.866e-15 + Total alkalinity (eq/kg) = 1.556e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.902e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+02 @@ -996,37 +995,38 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.777e-07 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.441e-05 1.315e-05 -4.841 -4.881 -0.040 0.00 - OH- 8.561e-10 7.695e-10 -9.067 -9.114 -0.046 -4.03 + H+ 1.440e-05 1.314e-05 -4.842 -4.882 -0.040 0.00 + OH- 8.569e-10 7.702e-10 -9.067 -9.113 -0.046 -4.03 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 7.768e-07 6.997e-07 -6.110 -6.155 -0.045 (0) - Fe_triCl+2 4.415e-10 2.907e-10 -9.355 -9.537 -0.182 (0) + Fe_diCl+ 7.765e-07 6.995e-07 -6.110 -6.155 -0.045 (0) + HCl 4.110e-08 4.152e-08 -7.386 -7.382 0.004 (0) + Fe_triCl+2 4.414e-10 2.906e-10 -9.355 -9.537 -0.182 (0) Fe_triCl2+ 1.322e-11 1.191e-11 -10.879 -10.924 -0.045 (0) - Fe_triCl3 1.090e-14 1.093e-14 -13.962 -13.961 0.001 (0) -Fe_di 8.470e-05 - Fe_di+2 8.392e-05 5.525e-05 -4.076 -4.258 -0.182 (0) - Fe_diCl+ 7.768e-07 6.997e-07 -6.110 -6.155 -0.045 (0) - Fe_diOH+ 1.475e-09 1.328e-09 -8.831 -8.877 -0.045 (0) -Fe_tri 1.530e-05 - Fe_tri(OH)2+ 1.439e-05 1.296e-05 -4.842 -4.887 -0.045 (0) - Fe_triOH+2 7.821e-07 5.149e-07 -6.107 -6.288 -0.182 (0) - Fe_tri(OH)3 1.266e-07 1.269e-07 -6.897 -6.896 0.001 (0) - Fe_tri+3 2.687e-09 1.049e-09 -8.571 -8.979 -0.408 (0) - Fe_triCl+2 4.415e-10 2.907e-10 -9.355 -9.537 -0.182 (0) - Fe_tri2(OH)2+4 3.799e-11 7.136e-12 -10.420 -11.147 -0.726 (0) + Fe_triCl3 1.090e-14 1.093e-14 -13.963 -13.962 0.001 (0) +Fe_di 8.467e-05 + Fe_di+2 8.389e-05 5.523e-05 -4.076 -4.258 -0.182 (0) + Fe_diCl+ 7.765e-07 6.995e-07 -6.110 -6.155 -0.045 (0) + Fe_diOH+ 1.476e-09 1.329e-09 -8.831 -8.876 -0.045 (0) +Fe_tri 1.533e-05 + Fe_tri(OH)2+ 1.442e-05 1.299e-05 -4.841 -4.887 -0.045 (0) + Fe_triOH+2 7.827e-07 5.153e-07 -6.106 -6.288 -0.182 (0) + Fe_tri(OH)3 1.270e-07 1.273e-07 -6.896 -6.895 0.001 (0) + Fe_tri+3 2.686e-09 1.049e-09 -8.571 -8.979 -0.408 (0) + Fe_triCl+2 4.414e-10 2.906e-10 -9.355 -9.537 -0.182 (0) + Fe_tri2(OH)2+4 3.805e-11 7.147e-12 -10.420 -11.146 -0.726 (0) Fe_triCl2+ 1.322e-11 1.191e-11 -10.879 -10.924 -0.045 (0) - Fe_tri(OH)4- 9.771e-12 8.802e-12 -11.010 -11.055 -0.045 (0) - Fe_tri3(OH)4+5 2.635e-13 1.933e-14 -12.579 -13.714 -1.135 (0) - Fe_triCl3 1.090e-14 1.093e-14 -13.962 -13.961 0.001 (0) + Fe_tri(OH)4- 9.808e-12 8.835e-12 -11.008 -11.054 -0.045 (0) + Fe_tri3(OH)4+5 2.644e-13 1.939e-14 -12.578 -13.712 -1.135 (0) + Fe_triCl3 1.090e-14 1.093e-14 -13.963 -13.962 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 6.926e-22 6.942e-22 -21.160 -21.158 0.001 (0) + NaOH 6.933e-22 6.949e-22 -21.159 -21.158 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -1055,7 +1055,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -2.172e-06 1.000e+00 Fe_di -1 + Fe_di_ox -2.176e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -1063,32 +1063,31 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.431e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.440e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 8.253e-05 8.253e-05 - Fe_tri 1.747e-05 1.747e-05 + Fe_di 8.250e-05 8.250e-05 + Fe_tri 1.750e-05 1.750e-05 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- - pH = 4.826 Charge balance + pH = 4.827 Charge balance pe = 15.803 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1197 - Density (g/cm³) = 0.99747 + Specific Conductance (µS/cm, 25°C) = 1197 + Density (g/cm³) = 0.99747 Volume (L) = 1.00314 + Viscosity (mPa s) = 0.89124 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.028e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.771e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 - Electrical balance (eq) = 5.312e-14 + Total alkalinity (eq/kg) = 1.774e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.314e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 @@ -1097,37 +1096,38 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.431e-07 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.635e-05 1.492e-05 -4.786 -4.826 -0.040 0.00 - OH- 7.543e-10 6.780e-10 -9.122 -9.169 -0.046 -4.03 + H+ 1.634e-05 1.491e-05 -4.787 -4.827 -0.040 0.00 + OH- 7.551e-10 6.787e-10 -9.122 -9.168 -0.046 -4.03 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 7.569e-07 6.818e-07 -6.121 -6.166 -0.045 (0) - Fe_triCl+2 6.454e-10 4.249e-10 -9.190 -9.372 -0.182 (0) - Fe_triCl2+ 1.933e-11 1.742e-11 -10.714 -10.759 -0.045 (0) - Fe_triCl3 1.594e-14 1.598e-14 -13.798 -13.796 0.001 (0) -Fe_di 8.253e-05 - Fe_di+2 8.177e-05 5.383e-05 -4.087 -4.269 -0.182 (0) - Fe_diCl+ 7.569e-07 6.818e-07 -6.121 -6.166 -0.045 (0) - Fe_diOH+ 1.266e-09 1.140e-09 -8.898 -8.943 -0.045 (0) -Fe_tri 1.747e-05 - Fe_tri(OH)2+ 1.633e-05 1.471e-05 -4.787 -4.832 -0.045 (0) - Fe_triOH+2 1.008e-06 6.633e-07 -5.997 -6.178 -0.182 (0) - Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0) - Fe_tri+3 3.928e-09 1.534e-09 -8.406 -8.814 -0.408 (0) - Fe_triCl+2 6.454e-10 4.249e-10 -9.190 -9.372 -0.182 (0) - Fe_tri2(OH)2+4 6.303e-11 1.184e-11 -10.200 -10.927 -0.726 (0) - Fe_triCl2+ 1.933e-11 1.742e-11 -10.714 -10.759 -0.045 (0) - Fe_tri(OH)4- 8.612e-12 7.758e-12 -11.065 -11.110 -0.045 (0) - Fe_tri3(OH)4+5 4.963e-13 3.641e-14 -12.304 -13.439 -1.135 (0) - Fe_triCl3 1.594e-14 1.598e-14 -13.798 -13.796 0.001 (0) + Fe_diCl+ 7.566e-07 6.815e-07 -6.121 -6.167 -0.045 (0) + HCl 4.664e-08 4.712e-08 -7.331 -7.327 0.004 (0) + Fe_triCl+2 6.453e-10 4.248e-10 -9.190 -9.372 -0.182 (0) + Fe_triCl2+ 1.933e-11 1.741e-11 -10.714 -10.759 -0.045 (0) + Fe_triCl3 1.594e-14 1.597e-14 -13.798 -13.797 0.001 (0) +Fe_di 8.250e-05 + Fe_di+2 8.174e-05 5.381e-05 -4.088 -4.269 -0.182 (0) + Fe_diCl+ 7.566e-07 6.815e-07 -6.121 -6.167 -0.045 (0) + Fe_diOH+ 1.267e-09 1.141e-09 -8.897 -8.943 -0.045 (0) +Fe_tri 1.750e-05 + Fe_tri(OH)2+ 1.636e-05 1.474e-05 -4.786 -4.831 -0.045 (0) + Fe_triOH+2 1.008e-06 6.638e-07 -5.996 -6.178 -0.182 (0) + Fe_tri(OH)3 1.270e-07 1.273e-07 -6.896 -6.895 0.001 (0) + Fe_tri+3 3.927e-09 1.533e-09 -8.406 -8.814 -0.408 (0) + Fe_triCl+2 6.453e-10 4.248e-10 -9.190 -9.372 -0.182 (0) + Fe_tri2(OH)2+4 6.313e-11 1.186e-11 -10.200 -10.926 -0.726 (0) + Fe_triCl2+ 1.933e-11 1.741e-11 -10.714 -10.759 -0.045 (0) + Fe_tri(OH)4- 8.645e-12 7.787e-12 -11.063 -11.109 -0.045 (0) + Fe_tri3(OH)4+5 4.979e-13 3.653e-14 -12.303 -13.437 -1.135 (0) + Fe_triCl3 1.594e-14 1.597e-14 -13.798 -13.797 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 6.103e-22 6.117e-22 -21.214 -21.213 0.001 (0) + NaOH 6.109e-22 6.124e-22 -21.214 -21.213 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -1135,7 +1135,7 @@ O(0) 5.465e-04 Phase SI** log IAP log K(298 K, 1 atm) - Goethite 6.66 5.66 -1.00 Fe_triOOH + Goethite 6.67 5.67 -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 @@ -1156,7 +1156,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -1.723e-06 1.000e+00 Fe_di -1 + Fe_di_ox -1.726e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -1164,31 +1164,30 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.308e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.315e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 8.080e-05 8.080e-05 - Fe_tri 1.920e-05 1.920e-05 + Fe_di 8.077e-05 8.077e-05 + Fe_tri 1.923e-05 1.923e-05 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- - pH = 4.787 Charge balance + pH = 4.788 Charge balance pe = 15.842 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1198 - Density (g/cm³) = 0.99747 + Specific Conductance (µS/cm, 25°C) = 1198 + Density (g/cm³) = 0.99747 Volume (L) = 1.00314 + Viscosity (mPa s) = 0.89124 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.028e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.943e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 1.946e-05 + Temperature (°C) = 25.00 Electrical balance (eq) = 5.623e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 @@ -1198,37 +1197,38 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.308e-07 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.788e-05 1.631e-05 -4.748 -4.787 -0.040 0.00 - OH- 6.901e-10 6.203e-10 -9.161 -9.207 -0.046 -4.03 + H+ 1.786e-05 1.630e-05 -4.748 -4.788 -0.040 0.00 + OH- 6.908e-10 6.209e-10 -9.161 -9.207 -0.046 -4.03 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 7.411e-07 6.676e-07 -6.130 -6.175 -0.045 (0) - Fe_triCl+2 8.433e-10 5.552e-10 -9.074 -9.256 -0.182 (0) - Fe_triCl2+ 2.526e-11 2.275e-11 -10.598 -10.643 -0.045 (0) - Fe_triCl3 2.083e-14 2.088e-14 -13.681 -13.680 0.001 (0) -Fe_di 8.080e-05 - Fe_di+2 8.006e-05 5.271e-05 -4.097 -4.278 -0.182 (0) - Fe_diCl+ 7.411e-07 6.676e-07 -6.130 -6.175 -0.045 (0) - Fe_diOH+ 1.134e-09 1.021e-09 -8.945 -8.991 -0.045 (0) -Fe_tri 1.920e-05 - Fe_tri(OH)2+ 1.786e-05 1.609e-05 -4.748 -4.794 -0.045 (0) - Fe_triOH+2 1.204e-06 7.928e-07 -5.919 -6.101 -0.182 (0) - Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0) - Fe_tri+3 5.132e-09 2.004e-09 -8.290 -8.698 -0.408 (0) - Fe_triCl+2 8.433e-10 5.552e-10 -9.074 -9.256 -0.182 (0) - Fe_tri2(OH)2+4 9.004e-11 1.692e-11 -10.046 -10.772 -0.726 (0) - Fe_triCl2+ 2.526e-11 2.275e-11 -10.598 -10.643 -0.045 (0) - Fe_tri(OH)4- 7.880e-12 7.098e-12 -11.103 -11.149 -0.045 (0) - Fe_tri3(OH)4+5 7.750e-13 5.687e-14 -12.111 -13.245 -1.134 (0) - Fe_triCl3 2.083e-14 2.088e-14 -13.681 -13.680 0.001 (0) + Fe_diCl+ 7.408e-07 6.673e-07 -6.130 -6.176 -0.045 (0) + HCl 5.099e-08 5.150e-08 -7.293 -7.288 0.004 (0) + Fe_triCl+2 8.430e-10 5.551e-10 -9.074 -9.256 -0.182 (0) + Fe_triCl2+ 2.525e-11 2.275e-11 -10.598 -10.643 -0.045 (0) + Fe_triCl3 2.082e-14 2.087e-14 -13.681 -13.680 0.001 (0) +Fe_di 8.077e-05 + Fe_di+2 8.003e-05 5.269e-05 -4.097 -4.278 -0.182 (0) + Fe_diCl+ 7.408e-07 6.673e-07 -6.130 -6.176 -0.045 (0) + Fe_diOH+ 1.135e-09 1.022e-09 -8.945 -8.991 -0.045 (0) +Fe_tri 1.923e-05 + Fe_tri(OH)2+ 1.789e-05 1.612e-05 -4.747 -4.793 -0.045 (0) + Fe_triOH+2 1.205e-06 7.934e-07 -5.919 -6.100 -0.182 (0) + Fe_tri(OH)3 1.271e-07 1.274e-07 -6.896 -6.895 0.001 (0) + Fe_tri+3 5.130e-09 2.003e-09 -8.290 -8.698 -0.408 (0) + Fe_triCl+2 8.430e-10 5.551e-10 -9.074 -9.256 -0.182 (0) + Fe_tri2(OH)2+4 9.017e-11 1.694e-11 -10.045 -10.771 -0.726 (0) + Fe_triCl2+ 2.525e-11 2.275e-11 -10.598 -10.643 -0.045 (0) + Fe_tri(OH)4- 7.910e-12 7.125e-12 -11.102 -11.147 -0.045 (0) + Fe_tri3(OH)4+5 7.776e-13 5.705e-14 -12.109 -13.244 -1.134 (0) + Fe_triCl3 2.082e-14 2.087e-14 -13.681 -13.680 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 5.583e-22 5.596e-22 -21.253 -21.252 0.001 (0) + NaOH 5.589e-22 5.602e-22 -21.253 -21.252 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -1236,7 +1236,7 @@ O(0) 5.465e-04 Phase SI** log IAP log K(298 K, 1 atm) - Goethite 6.66 5.66 -1.00 Fe_triOOH + Goethite 6.67 5.67 -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 @@ -1257,7 +1257,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -1.451e-06 1.000e+00 Fe_di -1 + Fe_di_ox -1.453e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -1265,31 +1265,30 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.627e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.633e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 7.935e-05 7.935e-05 - Fe_tri 2.065e-05 2.065e-05 + Fe_di 7.932e-05 7.932e-05 + Fe_tri 2.068e-05 2.068e-05 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- pH = 4.758 Charge balance - pe = 15.872 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1198 - Density (g/cm³) = 0.99747 + pe = 15.871 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1198 + Density (g/cm³) = 0.99747 Volume (L) = 1.00314 + Viscosity (mPa s) = 0.89124 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.028e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.088e-05 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (°C) = 25.00 + Total alkalinity (eq/kg) = 2.091e-05 + Temperature (°C) = 25.00 Electrical balance (eq) = 5.664e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 @@ -1299,37 +1298,38 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.627e-07 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.915e-05 1.747e-05 -4.718 -4.758 -0.040 0.00 - OH- 6.443e-10 5.791e-10 -9.191 -9.237 -0.046 -4.03 + H+ 1.913e-05 1.745e-05 -4.718 -4.758 -0.040 0.00 + OH- 6.449e-10 5.797e-10 -9.190 -9.237 -0.046 -4.03 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 7.278e-07 6.556e-07 -6.138 -6.183 -0.045 (0) - Fe_triCl+2 1.036e-09 6.823e-10 -8.985 -9.166 -0.182 (0) - Fe_triCl2+ 3.104e-11 2.796e-11 -10.508 -10.553 -0.045 (0) + Fe_diCl+ 7.275e-07 6.553e-07 -6.138 -6.184 -0.045 (0) + HCl 5.461e-08 5.516e-08 -7.263 -7.258 0.004 (0) + Fe_triCl+2 1.036e-09 6.821e-10 -8.985 -9.166 -0.182 (0) + Fe_triCl2+ 3.103e-11 2.795e-11 -10.508 -10.554 -0.045 (0) Fe_triCl3 2.559e-14 2.565e-14 -13.592 -13.591 0.001 (0) -Fe_di 7.935e-05 - Fe_di+2 7.862e-05 5.177e-05 -4.104 -4.286 -0.182 (0) - Fe_diCl+ 7.278e-07 6.556e-07 -6.138 -6.183 -0.045 (0) - Fe_diOH+ 1.040e-09 9.366e-10 -8.983 -9.028 -0.045 (0) -Fe_tri 2.065e-05 - Fe_tri(OH)2+ 1.913e-05 1.723e-05 -4.718 -4.764 -0.045 (0) - Fe_triOH+2 1.382e-06 9.096e-07 -5.860 -6.041 -0.182 (0) - Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0) - Fe_tri+3 6.306e-09 2.462e-09 -8.200 -8.609 -0.408 (0) - Fe_triCl+2 1.036e-09 6.823e-10 -8.985 -9.166 -0.182 (0) - Fe_tri2(OH)2+4 1.185e-10 2.227e-11 -9.926 -10.652 -0.726 (0) - Fe_triCl2+ 3.104e-11 2.796e-11 -10.508 -10.553 -0.045 (0) - Fe_tri(OH)4- 7.358e-12 6.628e-12 -11.133 -11.179 -0.045 (0) - Fe_tri3(OH)4+5 1.093e-12 8.019e-14 -11.961 -13.096 -1.134 (0) +Fe_di 7.932e-05 + Fe_di+2 7.859e-05 5.174e-05 -4.105 -4.286 -0.182 (0) + Fe_diCl+ 7.275e-07 6.553e-07 -6.138 -6.184 -0.045 (0) + Fe_diOH+ 1.040e-09 9.372e-10 -8.983 -9.028 -0.045 (0) +Fe_tri 2.068e-05 + Fe_tri(OH)2+ 1.917e-05 1.726e-05 -4.717 -4.763 -0.045 (0) + Fe_triOH+2 1.383e-06 9.103e-07 -5.859 -6.041 -0.182 (0) + Fe_tri(OH)3 1.271e-07 1.274e-07 -6.896 -6.895 0.001 (0) + Fe_tri+3 6.304e-09 2.462e-09 -8.200 -8.609 -0.408 (0) + Fe_triCl+2 1.036e-09 6.821e-10 -8.985 -9.166 -0.182 (0) + Fe_tri2(OH)2+4 1.187e-10 2.230e-11 -9.926 -10.652 -0.726 (0) + Fe_triCl2+ 3.103e-11 2.795e-11 -10.508 -10.554 -0.045 (0) + Fe_tri(OH)4- 7.386e-12 6.654e-12 -11.132 -11.177 -0.045 (0) + Fe_tri3(OH)4+5 1.096e-12 8.045e-14 -11.960 -13.094 -1.134 (0) Fe_triCl3 2.559e-14 2.565e-14 -13.592 -13.591 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 5.213e-22 5.225e-22 -21.283 -21.282 0.001 (0) + NaOH 5.218e-22 5.230e-22 -21.283 -21.281 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -1337,7 +1337,7 @@ O(0) 5.465e-04 Phase SI** log IAP log K(298 K, 1 atm) - Goethite 6.66 5.66 -1.00 Fe_triOOH + Goethite 6.67 5.67 -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 @@ -1354,7 +1354,3 @@ End of simulation. Reading input data for simulation 3. ------------------------------------ -------------------------------- -End of Run after 0.031 Seconds. -------------------------------- - diff --git a/ex9.sel b/ex9.sel index ec6fe1a1..16d27130 100644 --- a/ex9.sel +++ b/ex9.sel @@ -1,13 +1,13 @@ Days Fe(2) Fe(3) pH si_goethite 0.0000e+00 1.0000e+02 0.0000e+00 7.0000e+00 -9.9990e+01 - 1.1574e-03 9.8934e+01 1.0659e+00 6.0444e+00 6.6428e+00 - 5.7870e-03 9.8192e+01 1.8075e+00 5.8065e+00 6.6545e+00 - 4.1667e-02 9.6567e+01 3.4332e+00 5.5216e+00 6.6603e+00 - 1.6667e-01 9.4600e+01 5.4003e+00 5.3238e+00 6.6621e+00 - 4.1667e-01 9.2711e+01 7.2889e+00 5.1945e+00 6.6628e+00 - 1.0000e+00 9.0288e+01 9.7124e+00 5.0720e+00 6.6633e+00 - 2.0000e+00 8.7808e+01 1.2192e+01 4.9760e+00 6.6635e+00 - 4.0000e+00 8.4698e+01 1.5302e+01 4.8811e+00 6.6638e+00 - 6.0000e+00 8.2526e+01 1.7474e+01 4.8262e+00 6.6639e+00 - 8.0000e+00 8.0803e+01 1.9197e+01 4.7875e+00 6.6640e+00 - 1.0000e+01 7.9352e+01 2.0648e+01 4.7577e+00 6.6640e+00 + 1.1574e-03 9.8933e+01 1.0673e+00 6.0448e+00 6.6437e+00 + 5.7870e-03 9.8190e+01 1.8102e+00 5.8069e+00 6.6555e+00 + 4.1667e-02 9.6561e+01 3.4389e+00 5.5220e+00 6.6614e+00 + 1.6667e-01 9.4590e+01 5.4095e+00 5.3242e+00 6.6632e+00 + 4.1667e-01 9.2698e+01 7.3016e+00 5.1949e+00 6.6640e+00 + 1.0000e+00 9.0271e+01 9.7294e+00 5.0724e+00 6.6644e+00 + 2.0000e+00 8.7787e+01 1.2213e+01 4.9764e+00 6.6647e+00 + 4.0000e+00 8.4672e+01 1.5328e+01 4.8815e+00 6.6650e+00 + 6.0000e+00 8.2496e+01 1.7504e+01 4.8266e+00 6.6651e+00 + 8.0000e+00 8.0770e+01 1.9230e+01 4.7879e+00 6.6652e+00 + 1.0000e+01 7.9317e+01 2.0683e+01 4.7581e+00 6.6653e+00