Input file: ..\examples\ex20b Output file: ex20b.out Database file: ..\database\iso.dat ------------------ Reading data base. ------------------ SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES SOLUTION_MASTER_SPECIES ISOTOPES ISOTOPE_RATIOS ISOTOPE_ALPHAS NAMED_EXPRESSIONS CALCULATE_VALUES CALCULATE_VALUES SOLUTION_SPECIES PHASES ------------------------------------ Reading input data for simulation 1. ------------------------------------ TITLE Example 20B.--Isotope evolution. PRINT censor_species 1e-006 KNOBS diagonal_scale step_size 10 pe_step_size 5 SOLID_SOLUTION 1 With [14C] Calcite component Calcite 0 component CaCO2[18O](s) 0 component CaCO[18O]2(s) 0 component CaC[18O]3(s) 0 component Ca[13C]O3(s) 0 component Ca[13C]O2[18O](s) 0 component Ca[13C]O[18O]2(s) 0 component Ca[13C][18O]3(s) 0 component Ca[14C]O3(s) 0 component Ca[14C]O2[18O](s) 0 component Ca[14C]O[18O]2(s) 0 component Ca[14C][18O]3(s) 0 END ----- TITLE ----- Example 20B.--Isotope evolution. ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ REACTION 1 Calcite 9.8283e-001 Ca[13C]O3(s) 1.1011e-002 CaCO2[18O](s) 6.0825e-003 Ca[13C]O2[18O](s) 6.8147e-005 CaCO[18O]2(s) 1.2548e-005 Ca[13C]O[18O]2(s) 1.4058e-007 CaC[18O]3(s) 8.6284e-009 Ca[13C][18O]3(s) 9.6671e-011 0.0005 mole END ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 3. ------------------------------------ USER_PRINT 10 PRINT "Calcite added: ", GET(0) * RXN USER_GRAPH 1 Example 20 -headings Open--Dissolved Open--Calcite -chart_title "Oxygen-18" -axis_titles "Marine calcite reacted, in moles" "Permil" -axis_scale x_axis 0 0.05 a a -axis_scale y_axis -10 30 a a -start 10 PUT(GET(0) + 1, 0) 20 PLOT_XY RXN*GET(0),ISO("R(18O)"), color=Red, line_w=2, symbol=None 30 PLOT_XY RXN*GET(0),ISO("R(18O)_Calcite"), color=Green, line_w=2, symbol=None -end END ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 4. ------------------------------------ USER_GRAPH 2 Example 20 -headings Open--Dissolved Open-Calcite -chart_title "Carbon-13" -axis_titles "Marine calcite reacted, in moles" "Permil" -axis_scale x_axis 0 0.05 a a -axis_scale y_axis -25 5.0 a a -plot_tsv ex20-c13.tsv -start 10 PLOT_XY RXN*GET(0),ISO("R(13C)"), color=Red, line_w=2, symbol=None 20 PLOT_XY RXN*GET(0),ISO("R(13C)_Calcite"), color=Green, line_w=2, symbol=None -end END ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 5. ------------------------------------ USER_GRAPH 3 Example 20 -headings Open--Dissolved Open--Calcite -chart_title "Carbon-14" -axis_titles "Marine calcite reacted, in moles" "Percent modern carbon" -axis_scale x_axis 0 0.05 a a -axis_scale y_axis 0 100 a a -plot_tsv ex20-c14.tsv -start 10 PLOT_XY RXN*GET(0),ISO("R(14C)"), color=Red, line_w=2, symbol=None 20 PLOT_XY RXN*GET(0),ISO("R(14C)_Calcite"), color=Green, line_w=2, symbol=None -end END ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 6. ------------------------------------ SOLUTION 1 pH 5 charge pe 10 C 2 CO2(g) -1.0 [13C] -25 # permil [14C] 100 # pmc [18O] -5 # permil SELECTED_OUTPUT reset false file ex20_open USER_PUNCH start 10 FOR i = 1 to 100 20 PUNCH EOL$ + "USE solution 1" 30 PUNCH EOL$ + "USE solid_solution 1" 40 PUNCH EOL$ + "USE reaction 1" 50 PUNCH EOL$ + "SAVE solution 1" 60 PUNCH EOL$ + "END" 70 NEXT i end END ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. ----------------------------------User print----------------------------------- Calcite added: 0 -----------------------------------Isotopes------------------------------------ Isotope Molality Moles Ratio Units C 3.40658e-003 3.40658e-003 [13C] 3.71341e-005 3.71341e-005 -2.50000e+001 permil [14C] 4.04942e-015 4.04942e-015 1.00000e+002 pmc O 5.54026e+001 5.54026e+001 [18O] 1.10538e-001 1.10538e-001 -5.00000e+000 permil -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.444e-003 3.444e-003 Equilibrium with CO2(g) ----------------------------Description of solution---------------------------- pH = 4.410 Charge balance pe = 10.000 Activity of water = 1.000 Ionic strength = 3.919e-005 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.366e-018 Total CO2 (mol/kg) = 3.444e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.366e-018 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 7 Total H = 1.110126e+002 Total O = 5.540264e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 3.919e-005 3.891e-005 -4.407 -4.410 -0.003 (0) OH- 2.592e-010 2.573e-010 -9.586 -9.590 -0.003 (0) H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -93.357 -93.357 0.000 (0) C(4) 3.444e-003 CO2 3.405e-003 3.405e-003 -2.468 -2.468 0.000 (0) HCO3- 3.919e-005 3.890e-005 -4.407 -4.410 -0.003 (0) H(0) 2.144e-032 H2 1.072e-032 1.072e-032 -31.970 -31.970 0.000 (0) O(0) 7.256e-029 O2 3.628e-029 3.628e-029 -28.440 -28.440 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) CH4(g) -90.50 -93.36 -2.86 CH4 CO2(g) -1.00 -2.47 -1.47 CO2 H2(g) -28.82 -31.97 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O O2(g) -25.55 -28.44 -2.89 O2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 7. ------------------------------------ PRINT selected_output false END ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 8. ------------------------------------ USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 0.00e+000 Calcite 0.00e+000 0.00e+000 0.00e+000 CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9991 permil R(13C) 1.09391e-002 -21.569 permil R(14C) 1.03804e-012 88.277 pmc R(18O) H2O(l) 1.99517e-003 -5.0035 permil R(18O) OH- 1.92120e-003 -41.89 permil R(18O) H3O+ 2.04130e-003 18.004 permil R(13C) CO2(aq) 1.09149e-002 -23.725 permil R(14C) CO2(aq) 1.03345e-012 87.887 pmc R(18O) CO2(aq) 2.07913e-003 36.87 permil R(18O) HCO3- 1.99517e-003 -5.0035 permil R(13C) HCO3- 1.10099e-002 -15.232 permil R(14C) HCO3- 1.05151e-012 89.423 pmc R(18O) CO3-2 1.99517e-003 -5.0035 permil R(13C) CO3-2 1.09941e-002 -16.645 permil R(14C) CO3-2 1.04849e-012 89.166 pmc R(13C) CH4(aq) 1.09149e-002 -23.725 permil R(14C) CH4(aq) 1.03345e-012 87.887 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 3.1086e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 1.9633e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-012 0 -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.912e-003 3.901e-003 Ca 5.014e-004 5.000e-004 [13C] 4.280e-005 4.267e-005 [14C] 4.061e-015 4.049e-015 [18O] 1.109e-001 1.105e-001 ----------------------------Description of solution---------------------------- pH = 5.863 Charge balance pe = 0.245 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 1.495e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 1.003e-003 Total CO2 (mol/kg) = 3.912e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.462e-016 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.110126e+002 Total O = 5.540414e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.426e-006 1.369e-006 -5.846 -5.863 -0.018 (0) OH- 7.606e-009 7.282e-009 -8.119 -8.138 -0.019 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 9.958e-028 CH4 9.958e-028 9.961e-028 -27.002 -27.002 0.000 (0) C(4) 3.912e-003 CO2 2.907e-003 2.908e-003 -2.537 -2.536 0.000 (0) HCO3- 9.821e-004 9.406e-004 -3.008 -3.027 -0.019 (0) CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 (0) CaHCO3+ 5.241e-006 5.023e-006 -5.281 -5.299 -0.018 (0) HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) CO3-2 3.822e-008 3.216e-008 -7.418 -7.493 -0.075 (0) CaCO3 2.260e-008 2.261e-008 -7.646 -7.646 0.000 (0) C[18O]2 1.257e-008 1.257e-008 -7.901 -7.901 0.000 (0) CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) Ca 5.014e-004 Ca+2 4.961e-004 4.184e-004 -3.304 -3.378 -0.074 (0) CaHCO3+ 5.241e-006 5.023e-006 -5.281 -5.299 -0.018 (0) CaH[13C]O3+ 5.770e-008 5.530e-008 -7.239 -7.257 -0.018 (0) CaCO3 2.260e-008 2.261e-008 -7.646 -7.646 0.000 (0) CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) H(0) 8.641e-016 H2 4.321e-016 4.322e-016 -15.364 -15.364 0.000 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -61.653 -61.653 0.000 (0) O[18O] 0.000e+000 0.000e+000 -64.052 -64.052 0.000 (0) [13C](-4) 1.087e-029 [13C]H4 1.087e-029 1.087e-029 -28.964 -28.964 0.000 (0) [13C](4) 4.280e-005 [13C]O2 3.173e-005 3.174e-005 -4.499 -4.498 0.000 (0) H[13C]O3- 1.081e-005 1.036e-005 -4.966 -4.985 -0.019 (0) [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 (0) CaH[13C]O3+ 5.770e-008 5.530e-008 -7.239 -7.257 -0.018 (0) H[13C]O[18O]O- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) H[13C]O2[18O]- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) H[13C][18O]O2- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) [13C]O3-2 4.202e-010 3.535e-010 -9.377 -9.452 -0.075 (0) Ca[13C]O3 2.484e-010 2.485e-010 -9.605 -9.605 0.000 (0) [13C][18O]2 1.372e-010 1.372e-010 -9.863 -9.863 0.000 (0) CaH[13C]O2[18O]+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) CaH[13C]O[18O]O+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) CaH[13C][18O]O2+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) H[13C][18O]2O- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) H[13C][18O]O[18O]- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) H[13C]O[18O]2- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) [14C](-4) 1.029e-039 [14C]H4 1.029e-039 1.029e-039 -38.988 -38.987 0.000 (0) [14C](4) 4.061e-015 [14C]O2 3.004e-015 3.005e-015 -14.522 -14.522 0.000 (0) H[14C]O3- 1.033e-015 9.890e-016 -14.986 -15.005 -0.019 (0) [14C]O[18O] 1.249e-017 1.250e-017 -16.903 -16.903 0.000 (0) CaH[14C]O3+ 5.511e-018 5.281e-018 -17.259 -17.277 -0.018 (0) H[14C][18O]O2- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) H[14C]O[18O]O- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) H[14C]O2[18O]- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) [14C]O3-2 4.008e-020 3.372e-020 -19.397 -19.472 -0.075 (0) Ca[14C]O3 2.369e-020 2.370e-020 -19.625 -19.625 0.000 (0) [14C][18O]2 1.299e-020 1.299e-020 -19.887 -19.886 0.000 (0) CaH[14C]O2[18O]+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) CaH[14C][18O]O2+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) CaH[14C]O[18O]O+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) H[14C]O[18O]2- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) H[14C][18O]O[18O]- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) H[14C][18O]2O- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 (0) HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -64.052 -64.052 0.000 (0) [18O]2 0.000e+000 0.000e+000 -67.053 -67.053 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.40 -9.90 -1.50 [13C][18O]2 [13C]H4(g) -26.10 -28.96 -2.86 [13C]H4 [13C]O2(g) -3.03 -4.50 -1.47 [13C]O2 [13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O] [14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2 [14C]H4(g) -36.13 -38.99 -2.86 [14C]H4 [14C]O2(g) -13.05 -14.52 -1.47 [14C]O2 [14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O] [18O]2(g) -64.76 -67.05 -2.29 [18O]2 C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2 Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -6.56 1.15 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -4.35 3.85 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -9.25 -1.55 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.43 -14.28 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.58 -8.88 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.37 -6.18 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -10.45 -2.29 8.16 CaC[18O]3 CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O] CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2 Calcite -2.39 -10.87 -8.48 CaCO3 CH4(g) -24.14 -27.00 -2.86 CH4 CO2(g) -1.07 -2.54 -1.47 CO2 CO[18O](g) -3.45 -5.24 -1.79 CO[18O] H2(g) -12.21 -15.36 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -58.76 -61.65 -2.89 O2 O[18O](g) -61.46 -64.35 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 9. ------------------------------------ USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 8. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.0000e-003 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 0.00e+000 Calcite 0.00e+000 0.00e+000 0.00e+000 CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9982 permil R(13C) 1.09688e-002 -18.909 permil R(14C) 9.21264e-013 78.346 pmc R(18O) H2O(l) 1.99517e-003 -5.0019 permil R(18O) OH- 1.92120e-003 -41.889 permil R(18O) H3O+ 2.04131e-003 18.006 permil R(18O) O2(aq) 1.99517e-003 -5.0019 permil R(13C) CO2(aq) 1.09260e-002 -22.736 permil R(14C) CO2(aq) 9.14074e-013 77.735 pmc R(18O) CO2(aq) 2.07914e-003 36.872 permil R(18O) HCO3- 1.99517e-003 -5.0019 permil R(13C) HCO3- 1.10211e-002 -14.234 permil R(14C) HCO3- 9.30048e-013 79.093 pmc R(18O) CO3-2 1.99517e-003 -5.0019 permil R(13C) CO3-2 1.10052e-002 -15.648 permil R(14C) CO3-2 9.27381e-013 78.866 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2402e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -2.0765e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -----------------------------Solution composition------------------------------ Elements Molality Moles C 4.408e-003 4.396e-003 Ca 1.003e-003 1.000e-003 [13C] 4.835e-005 4.821e-005 [14C] 4.061e-015 4.049e-015 [18O] 1.109e-001 1.105e-001 ----------------------------Description of solution---------------------------- pH = 6.235 Charge balance pe = 11.683 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 2.970e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 2.006e-003 Total CO2 (mol/kg) = 4.408e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.408e-016 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.110126e+002 Total O = 5.540564e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 6.146e-007 5.816e-007 -6.211 -6.235 -0.024 (0) OH- 1.821e-008 1.714e-008 -7.740 -7.766 -0.026 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -121.566 -121.565 0.000 (0) C(4) 4.408e-003 CO2 2.414e-003 2.416e-003 -2.617 -2.617 0.000 (0) HCO3- 1.953e-003 1.840e-003 -2.709 -2.735 -0.026 (0) CaHCO3+ 1.936e-005 1.827e-005 -4.713 -4.738 -0.025 (0) CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 (0) HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) CaCO3 1.934e-007 1.935e-007 -6.714 -6.713 0.000 (0) CO3-2 1.880e-007 1.481e-007 -6.726 -6.830 -0.104 (0) CaHCO2[18O]+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) CaHC[18O]O2+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) CaHCO[18O]O+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) C[18O]2 1.044e-008 1.044e-008 -7.981 -7.981 0.000 (0) HCO[18O]2- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) HC[18O]O[18O]- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) HC[18O]2O- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) Ca 1.003e-003 Ca+2 9.830e-004 7.781e-004 -3.007 -3.109 -0.102 (0) CaHCO3+ 1.936e-005 1.827e-005 -4.713 -4.738 -0.025 (0) CaH[13C]O3+ 2.134e-007 2.013e-007 -6.671 -6.696 -0.025 (0) CaCO3 1.934e-007 1.935e-007 -6.714 -6.713 0.000 (0) CaHCO2[18O]+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) CaHC[18O]O2+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) CaHCO[18O]O+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) Ca[13C]O3 2.128e-009 2.130e-009 -8.672 -8.672 0.000 (0) CaCO2[18O] 1.158e-009 1.158e-009 -8.936 -8.936 0.000 (0) H(0) 2.068e-039 H2 1.034e-039 1.035e-039 -38.985 -38.985 0.000 (0) O(0) 7.779e-015 O2 3.874e-015 3.877e-015 -14.412 -14.412 0.000 (0) O[18O] 1.546e-017 1.547e-017 -16.811 -16.811 0.000 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -123.527 -123.527 0.000 (0) [13C](4) 4.835e-005 [13C]O2 2.638e-005 2.639e-005 -4.579 -4.578 0.000 (0) H[13C]O3- 2.152e-005 2.027e-005 -4.667 -4.693 -0.026 (0) CaH[13C]O3+ 2.134e-007 2.013e-007 -6.671 -6.696 -0.025 (0) [13C]O[18O] 1.097e-007 1.098e-007 -6.960 -6.960 0.000 (0) H[13C]O2[18O]- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) H[13C][18O]O2- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) H[13C]O[18O]O- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) Ca[13C]O3 2.128e-009 2.130e-009 -8.672 -8.672 0.000 (0) [13C]O3-2 2.069e-009 1.629e-009 -8.684 -8.788 -0.104 (0) CaH[13C]O2[18O]+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) CaH[13C]O[18O]O+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) CaH[13C][18O]O2+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) [13C][18O]2 1.140e-010 1.141e-010 -9.943 -9.943 0.000 (0) H[13C][18O]2O- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) H[13C][18O]O[18O]- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) H[13C]O[18O]2- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -133.605 -133.604 0.000 (0) [14C](4) 4.061e-015 [14C]O2 2.207e-015 2.208e-015 -14.656 -14.656 0.000 (0) H[14C]O3- 1.816e-015 1.711e-015 -14.741 -14.767 -0.026 (0) CaH[14C]O3+ 1.801e-017 1.699e-017 -16.745 -16.770 -0.025 (0) [14C]O[18O] 9.176e-018 9.182e-018 -17.037 -17.037 0.000 (0) H[14C]O[18O]O- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) H[14C]O2[18O]- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) H[14C][18O]O2- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) Ca[14C]O3 1.794e-019 1.795e-019 -18.746 -18.746 0.000 (0) [14C]O3-2 1.743e-019 1.373e-019 -18.759 -18.862 -0.104 (0) CaH[14C]O[18O]O+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) CaH[14C]O2[18O]+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) CaH[14C][18O]O2+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) [14C][18O]2 9.539e-021 9.545e-021 -20.021 -20.020 0.000 (0) H[14C][18O]O[18O]- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) H[14C][18O]2O- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) H[14C]O[18O]2- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 (0) HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) [18O](0) 1.549e-017 O[18O] 1.546e-017 1.547e-017 -16.811 -16.811 0.000 (0) [18O]2 1.542e-020 1.543e-020 -19.812 -19.812 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.48 -9.98 -1.50 [13C][18O]2 [13C]H4(g) -120.67 -123.53 -2.86 [13C]H4 [13C]O2(g) -3.11 -4.58 -1.47 [13C]O2 [13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O] [14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2 [14C]H4(g) -130.74 -133.60 -2.86 [14C]H4 [14C]O2(g) -13.19 -14.66 -1.47 [14C]O2 [14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O] [18O]2(g) -17.52 -19.81 -2.29 [18O]2 C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2 Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -5.63 2.08 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -3.42 4.78 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -8.31 -0.62 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.55 -13.40 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.70 -8.00 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.49 -5.30 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.39 -10.70 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -9.52 -1.36 8.16 CaC[18O]3 CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O] CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2 Calcite -1.46 -9.94 -8.48 CaCO3 CH4(g) -118.71 -121.57 -2.86 CH4 CO2(g) -1.15 -2.62 -1.47 CO2 CO[18O](g) -3.53 -5.32 -1.79 CO[18O] H2(g) -35.84 -38.99 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.52 -14.41 -2.89 O2 O[18O](g) -14.22 -17.11 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 10. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 9. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.5000e-003 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 0.00e+000 Calcite 0.00e+000 0.00e+000 0.00e+000 CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9973 permil R(13C) 1.09925e-002 -16.788 permil R(14C) 8.28108e-013 70.424 pmc R(18O) H2O(l) 1.99517e-003 -5.0002 permil R(18O) OH- 1.92121e-003 -41.887 permil R(18O) H3O+ 2.04131e-003 18.007 permil R(18O) O2(aq) 1.99517e-003 -5.0002 permil R(13C) CO2(aq) 1.09348e-002 -21.949 permil R(14C) CO2(aq) 8.19422e-013 69.685 pmc R(18O) CO2(aq) 2.07914e-003 36.873 permil R(18O) HCO3- 1.99517e-003 -5.0002 permil R(13C) HCO3- 1.10299e-002 -13.44 permil R(14C) HCO3- 8.33742e-013 70.903 pmc R(18O) CO3-2 1.99517e-003 -5.0002 permil R(13C) CO3-2 1.10141e-002 -14.856 permil R(14C) CO3-2 8.31350e-013 70.7 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2421e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -2.095e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -----------------------------Solution composition------------------------------ Elements Molality Moles C 4.904e-003 4.890e-003 Ca 1.504e-003 1.500e-003 [13C] 5.391e-005 5.375e-005 [14C] 4.061e-015 4.049e-015 [18O] 1.109e-001 1.105e-001 ----------------------------Description of solution---------------------------- pH = 6.503 Charge balance pe = 11.488 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 4.428e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 3.009e-003 Total CO2 (mol/kg) = 4.904e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.496e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 6 Total H = 1.110126e+002 Total O = 5.540714e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 3.351e-007 3.139e-007 -6.475 -6.503 -0.028 (0) OH- 3.415e-008 3.176e-008 -7.467 -7.498 -0.032 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.246 -122.246 0.000 (0) C(4) 4.904e-003 HCO3- 2.915e-003 2.713e-003 -2.535 -2.567 -0.031 (0) CO2 1.921e-003 1.923e-003 -2.716 -2.716 0.000 (0) CaHCO3+ 4.102e-005 3.825e-005 -4.387 -4.417 -0.030 (0) CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 (0) HCO2[18O]- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) HC[18O]O2- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) HCO[18O]O- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) CaCO3 7.501e-007 7.509e-007 -6.125 -6.124 0.000 (0) CO3-2 5.390e-007 4.046e-007 -6.268 -6.393 -0.125 (0) CaHCO2[18O]+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) CaHCO[18O]O+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) CaHC[18O]O2+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) HC[18O]2O- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) HCO[18O]2- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) HC[18O]O[18O]- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) C[18O]2 8.305e-009 8.314e-009 -8.081 -8.080 0.000 (0) Ca 1.504e-003 Ca+2 1.462e-003 1.105e-003 -2.835 -2.957 -0.122 (0) CaHCO3+ 4.102e-005 3.825e-005 -4.387 -4.417 -0.030 (0) CaCO3 7.501e-007 7.509e-007 -6.125 -6.124 0.000 (0) CaH[13C]O3+ 4.525e-007 4.219e-007 -6.344 -6.375 -0.030 (0) CaHCO2[18O]+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) CaHC[18O]O2+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) CaHCO[18O]O+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) Ca[13C]O3 8.262e-009 8.270e-009 -8.083 -8.082 0.000 (0) CaCO2[18O] 4.490e-009 4.494e-009 -8.348 -8.347 0.000 (0) H(0) 1.479e-039 H2 7.397e-040 7.405e-040 -39.131 -39.131 0.000 (0) O(0) 1.519e-014 O2 7.565e-015 7.573e-015 -14.121 -14.121 0.000 (0) O[18O] 3.019e-017 3.022e-017 -16.520 -16.520 0.000 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.208 -124.207 0.000 (0) [13C](4) 5.391e-005 H[13C]O3- 3.215e-005 2.993e-005 -4.493 -4.524 -0.031 (0) [13C]O2 2.101e-005 2.103e-005 -4.678 -4.677 0.000 (0) CaH[13C]O3+ 4.525e-007 4.219e-007 -6.344 -6.375 -0.030 (0) [13C]O[18O] 8.736e-008 8.745e-008 -7.059 -7.058 0.000 (0) H[13C]O2[18O]- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) H[13C][18O]O2- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) H[13C]O[18O]O- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) Ca[13C]O3 8.262e-009 8.270e-009 -8.083 -8.082 0.000 (0) [13C]O3-2 5.937e-009 4.456e-009 -8.226 -8.351 -0.125 (0) CaH[13C]O[18O]O+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) CaH[13C][18O]O2+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) CaH[13C]O2[18O]+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) H[13C]O[18O]2- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) H[13C][18O]2O- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) H[13C][18O]O[18O]- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) [13C][18O]2 9.082e-011 9.091e-011 -10.042 -10.041 0.000 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -134.333 -134.332 0.000 (0) [14C](4) 4.061e-015 H[14C]O3- 2.430e-015 2.262e-015 -14.614 -14.645 -0.031 (0) [14C]O2 1.574e-015 1.576e-015 -14.803 -14.802 0.000 (0) CaH[14C]O3+ 3.420e-017 3.189e-017 -16.466 -16.496 -0.030 (0) [14C]O[18O] 6.547e-018 6.553e-018 -17.184 -17.184 0.000 (0) H[14C]O[18O]O- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) H[14C]O2[18O]- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) H[14C][18O]O2- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) Ca[14C]O3 6.236e-019 6.242e-019 -18.205 -18.205 0.000 (0) [14C]O3-2 4.481e-019 3.364e-019 -18.349 -18.473 -0.125 (0) CaH[14C]O2[18O]+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) CaH[14C][18O]O2+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) CaH[14C]O[18O]O+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) H[14C]O[18O]2- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) H[14C][18O]O[18O]- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) H[14C][18O]2O- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) [14C][18O]2 6.806e-021 6.813e-021 -20.167 -20.167 0.000 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 (0) HC[18O]O2- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) HCO[18O]O- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) HCO2[18O]- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) [18O](0) 3.025e-017 O[18O] 3.019e-017 3.022e-017 -16.520 -16.520 0.000 (0) [18O]2 3.012e-020 3.015e-020 -19.521 -19.521 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.57 -10.08 -1.50 [13C][18O]2 [13C]H4(g) -121.35 -124.21 -2.86 [13C]H4 [13C]O2(g) -3.21 -4.68 -1.47 [13C]O2 [13C]O[18O](g) -5.59 -7.38 -1.79 [13C]O[18O] [14C][18O]2(g) -18.70 -20.20 -1.50 [14C][18O]2 [14C]H4(g) -131.47 -134.33 -2.86 [14C]H4 [14C]O2(g) -13.33 -14.80 -1.47 [14C]O2 [14C]O[18O](g) -15.72 -17.50 -1.79 [14C]O[18O] [18O]2(g) -17.23 -19.52 -2.29 [18O]2 C[18O]2(g) -6.61 -8.12 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.89 -2.73 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -5.04 2.67 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -2.83 5.37 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -7.72 -0.03 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.93 -0.77 8.16 CaC[18O]3 CaCO2[18O](s) -3.08 4.63 7.71 CaCO2[18O] CaCO[18O]2(s) -5.77 1.93 7.70 CaCO[18O]2 Calcite -0.87 -9.35 -8.48 CaCO3 CH4(g) -119.39 -122.25 -2.86 CH4 CO2(g) -1.25 -2.72 -1.47 CO2 CO[18O](g) -3.63 -5.42 -1.79 CO[18O] H2(g) -35.98 -39.13 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.23 -14.12 -2.89 O2 O[18O](g) -13.93 -16.82 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 11. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 10. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.0000e-003 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 0.00e+000 Calcite 0.00e+000 0.00e+000 0.00e+000 CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9963 permil R(13C) 1.10119e-002 -15.056 permil R(14C) 7.52061e-013 63.957 pmc R(18O) H2O(l) 1.99518e-003 -4.9985 permil R(18O) OH- 1.92121e-003 -41.886 permil R(18O) H3O+ 2.04131e-003 18.009 permil R(18O) O2(aq) 1.99518e-003 -4.9985 permil R(13C) CO2(aq) 1.09420e-002 -21.306 permil R(14C) CO2(aq) 7.42536e-013 63.147 pmc R(18O) CO2(aq) 2.07914e-003 36.875 permil R(18O) HCO3- 1.99518e-003 -4.9985 permil R(13C) HCO3- 1.10372e-002 -12.791 permil R(14C) HCO3- 7.55512e-013 64.25 pmc R(18O) CO3-2 1.99518e-003 -4.9985 permil R(13C) CO3-2 1.10214e-002 -14.208 permil R(14C) CO3-2 7.53345e-013 64.066 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2439e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7115e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.400e-003 5.384e-003 Ca 2.006e-003 2.000e-003 [13C] 5.947e-005 5.929e-005 [14C] 4.061e-015 4.049e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance pe = 11.260 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 5.871e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.012e-003 Total CO2 (mol/kg) = 5.400e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.025e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 6 Total H = 1.110126e+002 Total O = 5.540863e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.914e-007 1.778e-007 -6.718 -6.750 -0.032 (0) OH- 6.090e-008 5.607e-008 -7.215 -7.251 -0.036 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.525 -122.525 0.001 (0) C(4) 5.400e-003 HCO3- 3.868e-003 3.565e-003 -2.413 -2.448 -0.035 (0) CO2 1.430e-003 1.432e-003 -2.845 -2.844 0.001 (0) CaHCO3+ 6.931e-005 6.403e-005 -4.159 -4.194 -0.034 (0) HCO2[18O]- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) HC[18O]O2- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) HCO[18O]O- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 (0) CaCO3 2.216e-006 2.219e-006 -5.654 -5.654 0.001 (0) CO3-2 1.300e-006 9.385e-007 -5.886 -6.028 -0.142 (0) CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) HC[18O]2O- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) HCO[18O]2- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) HC[18O]O[18O]- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) CaCO2[18O] 1.326e-008 1.328e-008 -7.877 -7.877 0.001 (0) CO2[18O]-2 7.783e-009 5.618e-009 -8.109 -8.250 -0.142 (0) C[18O]2 6.180e-009 6.189e-009 -8.209 -8.208 0.001 (0) Ca 2.006e-003 Ca+2 1.933e-003 1.407e-003 -2.714 -2.852 -0.138 (0) CaHCO3+ 6.931e-005 6.403e-005 -4.159 -4.194 -0.034 (0) CaCO3 2.216e-006 2.219e-006 -5.654 -5.654 0.001 (0) CaH[13C]O3+ 7.650e-007 7.067e-007 -6.116 -6.151 -0.034 (0) CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) Ca[13C]O3 2.442e-008 2.445e-008 -7.612 -7.612 0.001 (0) CaCO2[18O] 1.326e-008 1.328e-008 -7.877 -7.877 0.001 (0) H(0) 1.356e-039 H2 6.781e-040 6.790e-040 -39.169 -39.168 0.001 (0) O(0) 1.806e-014 O2 8.993e-015 9.005e-015 -14.046 -14.046 0.001 (0) O[18O] 3.589e-017 3.593e-017 -16.445 -16.444 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.486 -124.486 0.001 (0) [13C](4) 5.947e-005 H[13C]O3- 4.269e-005 3.935e-005 -4.370 -4.405 -0.035 (0) [13C]O2 1.564e-005 1.566e-005 -4.806 -4.805 0.001 (0) CaH[13C]O3+ 7.650e-007 7.067e-007 -6.116 -6.151 -0.034 (0) H[13C]O2[18O]- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) H[13C][18O]O2- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) H[13C]O[18O]O- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) [13C]O[18O] 6.505e-008 6.514e-008 -7.187 -7.186 0.001 (0) Ca[13C]O3 2.442e-008 2.445e-008 -7.612 -7.612 0.001 (0) [13C]O3-2 1.433e-008 1.034e-008 -7.844 -7.985 -0.142 (0) CaH[13C][18O]O2+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) CaH[13C]O2[18O]+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) CaH[13C]O[18O]O+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) H[13C]O[18O]2- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) H[13C][18O]2O- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) H[13C][18O]O[18O]- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) Ca[13C]O2[18O] 1.462e-010 1.464e-010 -9.835 -9.835 0.001 (0) [13C]O2[18O]-2 8.578e-011 6.191e-011 -10.067 -10.208 -0.142 (0) [13C][18O]2 6.763e-011 6.772e-011 -10.170 -10.169 0.001 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -134.654 -134.654 0.001 (0) [14C](4) 4.061e-015 H[14C]O3- 2.922e-015 2.694e-015 -14.534 -14.570 -0.035 (0) [14C]O2 1.062e-015 1.063e-015 -14.974 -14.973 0.001 (0) CaH[14C]O3+ 5.236e-017 4.837e-017 -16.281 -16.315 -0.034 (0) H[14C][18O]O2- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) H[14C]O[18O]O- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) H[14C]O2[18O]- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) [14C]O[18O] 4.414e-018 4.420e-018 -17.355 -17.355 0.001 (0) Ca[14C]O3 1.669e-018 1.671e-018 -17.777 -17.777 0.001 (0) [14C]O3-2 9.796e-019 7.070e-019 -18.009 -18.151 -0.142 (0) CaH[14C]O2[18O]+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) CaH[14C][18O]O2+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) CaH[14C]O[18O]O+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) H[14C][18O]O[18O]- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) H[14C][18O]2O- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) H[14C]O[18O]2- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) Ca[14C]O2[18O] 9.991e-021 1.000e-020 -20.000 -20.000 0.001 (0) [14C]O2[18O]-2 5.863e-021 4.232e-021 -20.232 -20.373 -0.142 (0) [14C][18O]2 4.589e-021 4.595e-021 -20.338 -20.338 0.001 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) HC[18O]O2- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) HCO[18O]O- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 (0) CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) [18O](0) 3.596e-017 O[18O] 3.589e-017 3.593e-017 -16.445 -16.444 0.001 (0) [18O]2 3.580e-020 3.585e-020 -19.446 -19.446 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 [13C]H4(g) -121.63 -124.49 -2.86 [13C]H4 [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 [14C]H4(g) -131.79 -134.65 -2.86 [14C]H4 [14C]O2(g) -13.50 -14.97 -1.47 [14C]O2 [14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O] [18O]2(g) -17.16 -19.45 -2.29 [18O]2 C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.57 3.14 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -2.36 5.84 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -7.25 0.44 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.58 -12.43 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.46 -0.30 8.16 CaC[18O]3 CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O] CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2 Calcite -0.40 -8.88 -8.48 CaCO3 CH4(g) -119.66 -122.52 -2.86 CH4 CO2(g) -1.38 -2.84 -1.47 CO2 CO[18O](g) -3.76 -5.54 -1.79 CO[18O] H2(g) -36.02 -39.17 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.15 -14.05 -2.89 O2 O[18O](g) -13.85 -16.75 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 12. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 11. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.5000e-003 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.60e-005 Calcite 5.50e-005 5.50e-005 9.83e-001 CaCO2[18O](s) 3.39e-007 3.39e-007 6.05e-003 CaCO[18O]2(s) 6.96e-010 6.96e-010 1.24e-005 CaC[18O]3(s) 4.76e-013 4.76e-013 8.50e-009 Ca[13C]O3(s) 6.09e-007 6.09e-007 1.09e-002 Ca[13C]O2[18O](s) 3.75e-009 3.75e-009 6.70e-005 Ca[13C]O[18O]2(s) 7.70e-012 7.70e-012 1.37e-007 Ca[13C][18O]3(s) 5.27e-015 5.27e-015 9.41e-011 Ca[14C]O3(s) 3.82e-017 3.82e-017 6.82e-013 Ca[14C]O2[18O](s) 2.35e-019 2.35e-019 4.20e-015 Ca[14C]O[18O]2(s) 4.82e-022 4.82e-022 8.62e-018 Ca[14C][18O]3(s) 3.30e-025 3.29e-025 5.90e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9955 permil R(13C) 1.10276e-002 -13.647 permil R(14C) 6.88762e-013 58.574 pmc R(18O) H2O(l) 1.99518e-003 -4.997 permil R(18O) OH- 1.92121e-003 -41.884 permil R(18O) H3O+ 2.04132e-003 18.011 permil R(18O) O2(aq) 1.99518e-003 -4.997 permil R(13C) CO2(aq) 1.09487e-002 -20.706 permil R(14C) CO2(aq) 6.78931e-013 57.738 pmc R(18O) CO2(aq) 2.07915e-003 36.877 permil R(18O) HCO3- 1.99518e-003 -4.997 permil R(13C) HCO3- 1.10440e-002 -12.187 permil R(14C) HCO3- 6.90796e-013 58.747 pmc R(18O) CO3-2 1.99518e-003 -4.997 permil R(13C) CO3-2 1.10281e-002 -13.604 permil R(14C) CO3-2 6.88815e-013 58.578 pmc R(18O) Calcite 2.05262e-003 23.649 permil R(13C) Calcite 1.10658e-002 -10.23 permil R(14C) Calcite 6.93535e-013 58.98 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2732e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5742e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.841e-003 5.824e-003 Ca 2.451e-003 2.444e-003 [13C] 6.441e-005 6.422e-005 [14C] 4.023e-015 4.011e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.089 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.841e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.015e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.225 -123.224 0.001 (0) C(4) 5.841e-003 HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.976e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.802e-006 1.963e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.097e-006 1.006e-006 -5.960 -5.997 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 9.919e-040 H2 4.960e-040 4.968e-040 -39.305 -39.304 0.001 (0) O(0) 3.372e-014 O2 1.680e-014 1.682e-014 -13.775 -13.774 0.001 (0) O[18O] 6.702e-017 6.713e-017 -16.174 -16.173 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.186 -125.185 0.001 (0) [13C](4) 6.441e-005 H[13C]O3- 5.195e-005 4.753e-005 -4.284 -4.323 -0.039 (0) [13C]O2 1.090e-005 1.092e-005 -4.962 -4.962 0.001 (0) CaH[13C]O3+ 1.097e-006 1.006e-006 -5.960 -5.997 -0.037 (0) H[13C][18O]O2- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) H[13C]O[18O]O- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) H[13C]O2[18O]- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 (0) [13C]O[18O] 4.534e-008 4.542e-008 -7.343 -7.343 0.001 (0) [13C]O3-2 3.090e-008 2.164e-008 -7.510 -7.665 -0.155 (0) CaH[13C][18O]O2+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) CaH[13C]O2[18O]+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) CaH[13C]O[18O]O+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) Ca[13C]O2[18O] 3.605e-010 3.611e-010 -9.443 -9.442 0.001 (0) H[13C][18O]O[18O]- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) H[13C][18O]2O- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) H[13C]O[18O]2- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.849e-010 1.295e-010 -9.733 -9.888 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.393 -135.393 0.001 (0) [14C](4) 4.023e-015 H[14C]O3- 3.250e-015 2.973e-015 -14.488 -14.527 -0.039 (0) [14C]O2 6.762e-016 6.773e-016 -15.170 -15.169 0.001 (0) CaH[14C]O3+ 6.862e-017 6.295e-017 -16.164 -16.201 -0.037 (0) H[14C][18O]O2- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) H[14C]O[18O]O- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) H[14C]O2[18O]- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) Ca[14C]O3 3.762e-018 3.768e-018 -17.425 -17.424 0.001 (0) [14C]O[18O] 2.812e-018 2.816e-018 -17.551 -17.550 0.001 (0) [14C]O3-2 1.930e-018 1.352e-018 -17.715 -17.869 -0.155 (0) CaH[14C]O2[18O]+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) CaH[14C][18O]O2+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) CaH[14C]O[18O]O+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) Ca[14C]O2[18O] 2.252e-020 2.255e-020 -19.648 -19.647 0.001 (0) H[14C]O[18O]2- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) H[14C][18O]2O- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) H[14C][18O]O[18O]- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) [14C]O2[18O]-2 1.155e-020 8.092e-021 -19.937 -20.092 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 6.715e-017 O[18O] 6.702e-017 6.713e-017 -16.174 -16.173 0.001 (0) [18O]2 6.686e-020 6.697e-020 -19.175 -19.174 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.32 -125.18 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 [14C]H4(g) -132.53 -135.39 -2.86 [14C]H4 [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] [18O]2(g) -16.88 -19.17 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.23 -12.07 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.38 -6.67 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.17 -3.97 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.06 -9.37 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.36 -123.22 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.15 -39.30 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.88 -13.77 -2.89 O2 O[18O](g) -13.58 -16.47 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 13. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 12. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.0000e-003 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.44e-006 5.44e-006 1.09e-002 Ca[13C]O2[18O](s) 3.35e-008 3.35e-008 6.70e-005 Ca[13C]O[18O]2(s) 6.88e-011 6.88e-011 1.38e-007 Ca[13C][18O]3(s) 4.71e-014 4.71e-014 9.42e-011 Ca[14C]O3(s) 3.14e-016 3.14e-016 6.28e-013 Ca[14C]O2[18O](s) 1.93e-018 1.93e-018 3.87e-015 Ca[14C]O[18O]2(s) 3.97e-021 3.97e-021 7.94e-018 Ca[14C][18O]3(s) 2.72e-024 2.71e-024 5.43e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9954 permil R(13C) 1.10384e-002 -12.685 permil R(14C) 6.34513e-013 53.96 pmc R(18O) H2O(l) 1.99518e-003 -4.9969 permil R(18O) OH- 1.92121e-003 -41.884 permil R(18O) H3O+ 2.04132e-003 18.011 permil R(18O) O2(aq) 1.99518e-003 -4.9969 permil R(13C) CO2(aq) 1.09594e-002 -19.751 permil R(14C) CO2(aq) 6.25457e-013 53.19 pmc R(18O) CO2(aq) 2.07915e-003 36.877 permil R(18O) HCO3- 1.99518e-003 -4.9969 permil R(13C) HCO3- 1.10547e-002 -11.223 permil R(14C) HCO3- 6.36387e-013 54.12 pmc R(18O) CO3-2 1.99518e-003 -4.9969 permil R(13C) CO3-2 1.10389e-002 -12.642 permil R(14C) CO3-2 6.34562e-013 53.964 pmc R(18O) Calcite 2.05262e-003 23.649 permil R(13C) Calcite 1.10766e-002 -9.2642 permil R(14C) Calcite 6.38911e-013 54.334 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2852e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7063e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.841e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.447e-005 6.428e-005 [14C] 3.706e-015 3.695e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.126 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.841e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.009e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.523 -123.523 0.001 (0) C(4) 5.841e-003 HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.098e-006 1.007e-006 -5.959 -5.997 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 8.355e-040 H2 4.177e-040 4.184e-040 -39.379 -39.378 0.001 (0) O(0) 4.754e-014 O2 2.367e-014 2.371e-014 -13.626 -13.625 0.001 (0) O[18O] 9.447e-017 9.462e-017 -16.025 -16.024 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.483 -125.483 0.001 (0) [13C](4) 6.447e-005 H[13C]O3- 5.200e-005 4.757e-005 -4.284 -4.323 -0.039 (0) [13C]O2 1.091e-005 1.093e-005 -4.962 -4.961 0.001 (0) CaH[13C]O3+ 1.098e-006 1.007e-006 -5.959 -5.997 -0.037 (0) H[13C]O[18O]O- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) H[13C]O2[18O]- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) H[13C][18O]O2- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 (0) [13C]O[18O] 4.539e-008 4.546e-008 -7.343 -7.342 0.001 (0) [13C]O3-2 3.093e-008 2.166e-008 -7.510 -7.664 -0.155 (0) CaH[13C]O2[18O]+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) CaH[13C]O[18O]O+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) CaH[13C][18O]O2+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) Ca[13C]O2[18O] 3.608e-010 3.614e-010 -9.443 -9.442 0.001 (0) H[13C][18O]O[18O]- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) H[13C][18O]2O- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) H[13C]O[18O]2- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.851e-010 1.297e-010 -9.733 -9.887 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.727 -135.726 0.001 (0) [14C](4) 3.706e-015 H[14C]O3- 2.994e-015 2.739e-015 -14.524 -14.562 -0.039 (0) [14C]O2 6.229e-016 6.239e-016 -15.206 -15.205 0.001 (0) CaH[14C]O3+ 6.321e-017 5.799e-017 -16.199 -16.237 -0.037 (0) H[14C][18O]O2- 5.973e-018 5.464e-018 -17.224 -17.262 -0.039 (0) H[14C]O[18O]O- 5.973e-018 5.464e-018 -17.224 -17.262 -0.039 (0) H[14C]O2[18O]- 5.973e-018 5.464e-018 -17.224 -17.262 -0.039 (0) Ca[14C]O3 3.465e-018 3.471e-018 -17.460 -17.460 0.001 (0) [14C]O[18O] 2.590e-018 2.594e-018 -17.587 -17.586 0.001 (0) [14C]O3-2 1.778e-018 1.245e-018 -17.750 -17.905 -0.155 (0) CaH[14C]O2[18O]+ 1.261e-019 1.157e-019 -18.899 -18.937 -0.037 (0) CaH[14C][18O]O2+ 1.261e-019 1.157e-019 -18.899 -18.937 -0.037 (0) CaH[14C]O[18O]O+ 1.261e-019 1.157e-019 -18.899 -18.937 -0.037 (0) Ca[14C]O2[18O] 2.074e-020 2.078e-020 -19.683 -19.682 0.001 (0) H[14C][18O]2O- 1.192e-020 1.090e-020 -19.924 -19.962 -0.039 (0) H[14C][18O]O[18O]- 1.192e-020 1.090e-020 -19.924 -19.962 -0.039 (0) H[14C]O[18O]2- 1.192e-020 1.090e-020 -19.924 -19.962 -0.039 (0) [14C]O2[18O]-2 1.064e-020 7.454e-021 -19.973 -20.128 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 9.466e-017 O[18O] 9.447e-017 9.462e-017 -16.025 -16.024 0.001 (0) [18O]2 9.424e-020 9.440e-020 -19.026 -19.025 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.62 -125.48 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 [14C]H4(g) -132.87 -135.73 -2.86 [14C]H4 [14C]O2(g) -13.74 -15.20 -1.47 [14C]O2 [14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O] [18O]2(g) -16.73 -19.03 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.27 -12.11 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.41 -6.71 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.20 -4.01 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.10 -9.41 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.66 -123.52 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.23 -39.38 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.73 -13.63 -2.89 O2 O[18O](g) -13.43 -16.33 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 14. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 13. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.5000e-003 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.45e-006 5.45e-006 1.09e-002 Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.71e-005 Ca[13C]O[18O]2(s) 6.89e-011 6.89e-011 1.38e-007 Ca[13C][18O]3(s) 4.71e-014 4.71e-014 9.42e-011 Ca[14C]O3(s) 2.89e-016 2.89e-016 5.79e-013 Ca[14C]O2[18O](s) 1.78e-018 1.78e-018 3.56e-015 Ca[14C]O[18O]2(s) 3.66e-021 3.66e-021 7.31e-018 Ca[14C][18O]3(s) 2.50e-024 2.50e-024 5.00e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9952 permil R(13C) 1.10483e-002 -11.798 permil R(14C) 5.84537e-013 49.71 pmc R(18O) H2O(l) 1.99518e-003 -4.9968 permil R(18O) OH- 1.92121e-003 -41.884 permil R(18O) H3O+ 2.04132e-003 18.011 permil R(18O) O2(aq) 1.99518e-003 -4.9968 permil R(13C) CO2(aq) 1.09692e-002 -18.87 permil R(14C) CO2(aq) 5.76194e-013 49.001 pmc R(18O) CO2(aq) 2.07915e-003 36.877 permil R(18O) HCO3- 1.99518e-003 -4.9968 permil R(13C) HCO3- 1.10647e-002 -10.334 permil R(14C) HCO3- 5.86263e-013 49.857 pmc R(18O) CO3-2 1.99518e-003 -4.9968 permil R(13C) CO3-2 1.10488e-002 -11.755 permil R(14C) CO3-2 5.84582e-013 49.714 pmc R(18O) Calcite 2.05262e-003 23.649 permil R(13C) Calcite 1.10866e-002 -8.3742 permil R(14C) Calcite 5.88588e-013 50.055 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.724e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.453e-005 6.434e-005 [14C] 3.414e-015 3.404e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.086 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.005e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.197 -123.196 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.034e-008 6.044e-008 -7.219 -7.219 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.008e-039 H2 5.040e-040 5.048e-040 -39.298 -39.297 0.001 (0) O(0) 3.266e-014 O2 1.626e-014 1.629e-014 -13.789 -13.788 0.001 (0) O[18O] 6.490e-017 6.501e-017 -16.188 -16.187 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.157 -125.156 0.001 (0) [13C](4) 6.453e-005 H[13C]O3- 5.205e-005 4.762e-005 -4.284 -4.322 -0.039 (0) [13C]O2 1.092e-005 1.094e-005 -4.962 -4.961 0.001 (0) CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 (0) H[13C]O2[18O]- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) H[13C][18O]O2- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) H[13C]O[18O]O- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) Ca[13C]O3 6.034e-008 6.044e-008 -7.219 -7.219 0.001 (0) [13C]O[18O] 4.543e-008 4.550e-008 -7.343 -7.342 0.001 (0) [13C]O3-2 3.095e-008 2.168e-008 -7.509 -7.664 -0.155 (0) CaH[13C]O[18O]O+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 (0) CaH[13C]O2[18O]+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.612e-010 3.618e-010 -9.442 -9.442 0.001 (0) H[13C][18O]O[18O]- 2.072e-010 1.896e-010 -9.684 -9.722 -0.039 (0) H[13C][18O]2O- 2.072e-010 1.896e-010 -9.684 -9.722 -0.039 (0) H[13C]O[18O]2- 2.072e-010 1.896e-010 -9.684 -9.722 -0.039 (0) [13C]O2[18O]-2 1.853e-010 1.298e-010 -9.732 -9.887 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.437 -135.436 0.001 (0) [14C](4) 3.414e-015 H[14C]O3- 2.758e-015 2.523e-015 -14.559 -14.598 -0.039 (0) [14C]O2 5.738e-016 5.748e-016 -15.241 -15.241 0.001 (0) CaH[14C]O3+ 5.823e-017 5.342e-017 -16.235 -16.272 -0.037 (0) H[14C][18O]O2- 5.502e-018 5.034e-018 -17.259 -17.298 -0.039 (0) H[14C]O[18O]O- 5.502e-018 5.034e-018 -17.259 -17.298 -0.039 (0) H[14C]O2[18O]- 5.502e-018 5.034e-018 -17.259 -17.298 -0.039 (0) Ca[14C]O3 3.192e-018 3.198e-018 -17.496 -17.495 0.001 (0) [14C]O[18O] 2.386e-018 2.390e-018 -17.622 -17.622 0.001 (0) [14C]O3-2 1.638e-018 1.147e-018 -17.786 -17.940 -0.155 (0) CaH[14C]O2[18O]+ 1.162e-019 1.066e-019 -18.935 -18.972 -0.037 (0) CaH[14C][18O]O2+ 1.162e-019 1.066e-019 -18.935 -18.972 -0.037 (0) CaH[14C]O[18O]O+ 1.162e-019 1.066e-019 -18.935 -18.972 -0.037 (0) Ca[14C]O2[18O] 1.911e-020 1.914e-020 -19.719 -19.718 0.001 (0) H[14C][18O]O[18O]- 1.098e-020 1.004e-020 -19.959 -19.998 -0.039 (0) H[14C]O[18O]2- 1.098e-020 1.004e-020 -19.959 -19.998 -0.039 (0) H[14C][18O]2O- 1.098e-020 1.004e-020 -19.959 -19.998 -0.039 (0) [14C]O2[18O]-2 9.802e-021 6.867e-021 -20.009 -20.163 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 6.503e-017 O[18O] 6.490e-017 6.501e-017 -16.188 -16.187 0.001 (0) [18O]2 6.474e-020 6.485e-020 -19.189 -19.188 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.30 -125.16 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.14 -20.64 -1.50 [14C][18O]2 [14C]H4(g) -132.58 -135.44 -2.86 [14C]H4 [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] [18O]2(g) -16.90 -19.19 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.30 -12.15 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.45 -6.75 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.24 -4.05 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.14 -9.45 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.34 -123.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.15 -39.30 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.90 -13.79 -2.89 O2 O[18O](g) -13.60 -16.49 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 15. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 14. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.0000e-003 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.45e-006 5.45e-006 1.09e-002 Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.72e-005 Ca[13C]O[18O]2(s) 6.89e-011 6.89e-011 1.38e-007 Ca[13C][18O]3(s) 4.72e-014 4.72e-014 9.43e-011 Ca[14C]O3(s) 2.66e-016 2.66e-016 5.33e-013 Ca[14C]O2[18O](s) 1.64e-018 1.64e-018 3.28e-015 Ca[14C]O[18O]2(s) 3.37e-021 3.37e-021 6.74e-018 Ca[14C][18O]3(s) 2.30e-024 2.30e-024 4.61e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9951 permil R(13C) 1.10574e-002 -10.981 permil R(14C) 5.38496e-013 45.795 pmc R(18O) H2O(l) 1.99518e-003 -4.9966 permil R(18O) OH- 1.92121e-003 -41.884 permil R(18O) H3O+ 2.04132e-003 18.011 permil R(18O) O2(aq) 1.99518e-003 -4.9966 permil R(13C) CO2(aq) 1.09783e-002 -18.059 permil R(14C) CO2(aq) 5.30811e-013 45.141 pmc R(18O) CO2(aq) 2.07915e-003 36.877 permil R(18O) HCO3- 1.99518e-003 -4.9966 permil R(13C) HCO3- 1.10738e-002 -9.5159 permil R(14C) HCO3- 5.40087e-013 45.93 pmc R(18O) CO3-2 1.99518e-003 -4.9966 permil R(13C) CO3-2 1.10579e-002 -10.937 permil R(14C) CO3-2 5.38538e-013 45.798 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.10957e-002 -7.554 permil R(14C) Calcite 5.42228e-013 46.112 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.8298e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.458e-005 6.439e-005 [14C] 3.145e-015 3.136e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.042 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.990e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.851 -122.850 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.039e-008 6.049e-008 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.230e-039 H2 6.152e-040 6.162e-040 -39.211 -39.210 0.001 (0) O(0) 2.192e-014 O2 1.092e-014 1.093e-014 -13.962 -13.961 0.001 (0) O[18O] 4.356e-017 4.363e-017 -16.361 -16.360 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.810 -124.810 0.001 (0) [13C](4) 6.458e-005 H[13C]O3- 5.209e-005 4.766e-005 -4.283 -4.322 -0.039 (0) [13C]O2 1.093e-005 1.095e-005 -4.961 -4.961 0.001 (0) CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 (0) H[13C][18O]O2- 1.039e-007 9.508e-008 -6.983 -7.022 -0.039 (0) H[13C]O[18O]O- 1.039e-007 9.508e-008 -6.983 -7.022 -0.039 (0) H[13C]O2[18O]- 1.039e-007 9.508e-008 -6.983 -7.022 -0.039 (0) Ca[13C]O3 6.039e-008 6.049e-008 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.546e-008 4.554e-008 -7.342 -7.342 0.001 (0) [13C]O3-2 3.098e-008 2.170e-008 -7.509 -7.664 -0.155 (0) CaH[13C][18O]O2+ 2.195e-009 2.013e-009 -8.659 -8.696 -0.037 (0) CaH[13C]O2[18O]+ 2.195e-009 2.013e-009 -8.659 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.195e-009 2.013e-009 -8.659 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.615e-010 3.620e-010 -9.442 -9.441 0.001 (0) H[13C][18O]O[18O]- 2.074e-010 1.897e-010 -9.683 -9.722 -0.039 (0) H[13C][18O]2O- 2.074e-010 1.897e-010 -9.683 -9.722 -0.039 (0) H[13C]O[18O]2- 2.074e-010 1.897e-010 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.854e-010 1.299e-010 -9.732 -9.886 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.126 -135.125 0.001 (0) [14C](4) 3.145e-015 H[14C]O3- 2.541e-015 2.324e-015 -14.595 -14.634 -0.039 (0) [14C]O2 5.286e-016 5.295e-016 -15.277 -15.276 0.001 (0) CaH[14C]O3+ 5.365e-017 4.921e-017 -16.270 -16.308 -0.037 (0) H[14C][18O]O2- 5.069e-018 4.637e-018 -17.295 -17.334 -0.039 (0) H[14C]O[18O]O- 5.069e-018 4.637e-018 -17.295 -17.334 -0.039 (0) H[14C]O2[18O]- 5.069e-018 4.637e-018 -17.295 -17.334 -0.039 (0) Ca[14C]O3 2.941e-018 2.946e-018 -17.532 -17.531 0.001 (0) [14C]O[18O] 2.198e-018 2.202e-018 -17.658 -17.657 0.001 (0) [14C]O3-2 1.509e-018 1.057e-018 -17.821 -17.976 -0.155 (0) CaH[14C]O2[18O]+ 1.070e-019 9.819e-020 -18.970 -19.008 -0.037 (0) CaH[14C][18O]O2+ 1.070e-019 9.819e-020 -18.970 -19.008 -0.037 (0) CaH[14C]O[18O]O+ 1.070e-019 9.819e-020 -18.970 -19.008 -0.037 (0) Ca[14C]O2[18O] 1.760e-020 1.763e-020 -19.754 -19.754 0.001 (0) H[14C]O[18O]2- 1.011e-020 9.252e-021 -19.995 -20.034 -0.039 (0) H[14C][18O]2O- 1.011e-020 9.252e-021 -19.995 -20.034 -0.039 (0) H[14C][18O]O[18O]- 1.011e-020 9.252e-021 -19.995 -20.034 -0.039 (0) [14C]O2[18O]-2 9.030e-021 6.326e-021 -20.044 -20.199 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 4.365e-017 O[18O] 4.356e-017 4.363e-017 -16.361 -16.360 0.001 (0) [18O]2 4.346e-020 4.353e-020 -19.362 -19.361 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -121.95 -124.81 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.17 -20.68 -1.50 [14C][18O]2 [14C]H4(g) -132.27 -135.13 -2.86 [14C]H4 [14C]O2(g) -13.81 -15.28 -1.47 [14C]O2 [14C]O[18O](g) -16.19 -17.98 -1.79 [14C]O[18O] [18O]2(g) -17.07 -19.36 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.34 -12.18 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.48 -6.78 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.27 -4.08 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.17 -9.48 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -119.99 -122.85 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.06 -39.21 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.07 -13.96 -2.89 O2 O[18O](g) -13.77 -16.66 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 16. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 15. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.5000e-003 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.46e-006 5.46e-006 1.09e-002 Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.72e-005 Ca[13C]O[18O]2(s) 6.90e-011 6.90e-011 1.38e-007 Ca[13C][18O]3(s) 4.72e-014 4.72e-014 9.44e-011 Ca[14C]O3(s) 2.46e-016 2.46e-016 4.91e-013 Ca[14C]O2[18O](s) 1.51e-018 1.51e-018 3.02e-015 Ca[14C]O[18O]2(s) 3.10e-021 3.10e-021 6.21e-018 Ca[14C][18O]3(s) 2.12e-024 2.12e-024 4.25e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.995 permil R(13C) 1.10659e-002 -10.227 permil R(14C) 4.96082e-013 42.188 pmc R(18O) H2O(l) 1.99518e-003 -4.9965 permil R(18O) OH- 1.92121e-003 -41.884 permil R(18O) H3O+ 2.04132e-003 18.011 permil R(18O) O2(aq) 1.99518e-003 -4.9965 permil R(13C) CO2(aq) 1.09867e-002 -17.311 permil R(14C) CO2(aq) 4.89002e-013 41.586 pmc R(18O) CO2(aq) 2.07915e-003 36.877 permil R(18O) HCO3- 1.99518e-003 -4.9965 permil R(13C) HCO3- 1.10822e-002 -8.7616 permil R(14C) HCO3- 4.97547e-013 42.312 pmc R(18O) CO3-2 1.99518e-003 -4.9965 permil R(13C) CO3-2 1.10663e-002 -10.184 permil R(14C) CO3-2 4.96120e-013 42.191 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11042e-002 -6.7983 permil R(14C) Calcite 4.99520e-013 42.48 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2436e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.8842e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6693e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.463e-005 6.444e-005 [14C] 2.897e-015 2.889e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.105 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.983e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 37 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.351 -123.351 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.043e-008 6.053e-008 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 9.225e-040 H2 4.612e-040 4.620e-040 -39.336 -39.335 0.001 (0) O(0) 3.900e-014 O2 1.942e-014 1.945e-014 -13.712 -13.711 0.001 (0) O[18O] 7.749e-017 7.762e-017 -16.111 -16.110 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.310 -125.310 0.001 (0) [13C](4) 6.463e-005 H[13C]O3- 5.213e-005 4.769e-005 -4.283 -4.322 -0.039 (0) [13C]O2 1.094e-005 1.096e-005 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 (0) H[13C]O[18O]O- 1.040e-007 9.515e-008 -6.983 -7.022 -0.039 (0) H[13C]O2[18O]- 1.040e-007 9.515e-008 -6.983 -7.022 -0.039 (0) H[13C][18O]O2- 1.040e-007 9.515e-008 -6.983 -7.022 -0.039 (0) Ca[13C]O3 6.043e-008 6.053e-008 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.550e-008 4.557e-008 -7.342 -7.341 0.001 (0) [13C]O3-2 3.100e-008 2.172e-008 -7.509 -7.663 -0.155 (0) CaH[13C]O2[18O]+ 2.196e-009 2.015e-009 -8.658 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.196e-009 2.015e-009 -8.658 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.196e-009 2.015e-009 -8.658 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.617e-010 3.623e-010 -9.442 -9.441 0.001 (0) H[13C][18O]O[18O]- 2.075e-010 1.898e-010 -9.683 -9.722 -0.039 (0) H[13C][18O]2O- 2.075e-010 1.898e-010 -9.683 -9.722 -0.039 (0) H[13C]O[18O]2- 2.075e-010 1.898e-010 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.856e-010 1.300e-010 -9.732 -9.886 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.662 -135.661 0.001 (0) [14C](4) 2.897e-015 H[14C]O3- 2.340e-015 2.141e-015 -14.631 -14.669 -0.039 (0) [14C]O2 4.870e-016 4.878e-016 -15.312 -15.312 0.001 (0) CaH[14C]O3+ 4.942e-017 4.534e-017 -16.306 -16.344 -0.037 (0) H[14C][18O]O2- 4.670e-018 4.272e-018 -17.331 -17.369 -0.039 (0) H[14C]O[18O]O- 4.670e-018 4.272e-018 -17.331 -17.369 -0.039 (0) H[14C]O2[18O]- 4.670e-018 4.272e-018 -17.331 -17.369 -0.039 (0) Ca[14C]O3 2.709e-018 2.714e-018 -17.567 -17.566 0.001 (0) [14C]O[18O] 2.025e-018 2.028e-018 -17.694 -17.693 0.001 (0) [14C]O3-2 1.390e-018 9.736e-019 -17.857 -18.012 -0.155 (0) CaH[14C]O2[18O]+ 9.861e-020 9.045e-020 -19.006 -19.044 -0.037 (0) CaH[14C][18O]O2+ 9.861e-020 9.045e-020 -19.006 -19.044 -0.037 (0) CaH[14C]O[18O]O+ 9.861e-020 9.045e-020 -19.006 -19.044 -0.037 (0) Ca[14C]O2[18O] 1.622e-020 1.624e-020 -19.790 -19.789 0.001 (0) H[14C][18O]2O- 9.317e-021 8.523e-021 -20.031 -20.069 -0.039 (0) H[14C][18O]O[18O]- 9.317e-021 8.523e-021 -20.031 -20.069 -0.039 (0) H[14C]O[18O]2- 9.317e-021 8.523e-021 -20.031 -20.069 -0.039 (0) [14C]O2[18O]-2 8.319e-021 5.828e-021 -20.080 -20.234 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 7.765e-017 O[18O] 7.749e-017 7.762e-017 -16.111 -16.110 0.001 (0) [18O]2 7.731e-020 7.744e-020 -19.112 -19.111 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.45 -125.31 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.21 -20.71 -1.50 [14C][18O]2 [14C]H4(g) -132.80 -135.66 -2.86 [14C]H4 [14C]O2(g) -13.84 -15.31 -1.47 [14C]O2 [14C]O[18O](g) -16.22 -18.01 -1.79 [14C]O[18O] [18O]2(g) -16.82 -19.11 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.37 -12.22 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.52 -6.82 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.31 -4.12 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.21 -9.52 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.49 -123.35 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.19 -39.34 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.82 -13.71 -2.89 O2 O[18O](g) -13.52 -16.41 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 17. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 16. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 5.0000e-003 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.46e-006 5.46e-006 1.09e-002 Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.73e-005 Ca[13C]O[18O]2(s) 6.90e-011 6.90e-011 1.38e-007 Ca[13C][18O]3(s) 4.72e-014 4.72e-014 9.45e-011 Ca[14C]O3(s) 2.26e-016 2.26e-016 4.52e-013 Ca[14C]O2[18O](s) 1.39e-018 1.39e-018 2.79e-015 Ca[14C]O[18O]2(s) 2.86e-021 2.86e-021 5.72e-018 Ca[14C][18O]3(s) 1.96e-024 1.95e-024 3.91e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9948 permil R(13C) 1.10736e-002 -9.5335 permil R(14C) 4.57008e-013 38.865 pmc R(18O) H2O(l) 1.99518e-003 -4.9963 permil R(18O) OH- 1.92122e-003 -41.883 permil R(18O) H3O+ 2.04132e-003 18.011 permil R(18O) O2(aq) 1.99518e-003 -4.9963 permil R(13C) CO2(aq) 1.09944e-002 -16.622 permil R(14C) CO2(aq) 4.50485e-013 38.31 pmc R(18O) CO2(aq) 2.07915e-003 36.877 permil R(18O) HCO3- 1.99518e-003 -4.9963 permil R(13C) HCO3- 1.10900e-002 -8.0665 permil R(14C) HCO3- 4.58358e-013 38.98 pmc R(18O) CO3-2 1.99518e-003 -4.9963 permil R(13C) CO3-2 1.10741e-002 -9.4901 permil R(14C) CO3-2 4.57043e-013 38.868 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11120e-002 -6.1019 permil R(14C) Calcite 4.60175e-013 39.134 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 0 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6761e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.467e-005 6.448e-005 [14C] 2.669e-015 2.661e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.064 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.986e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.024 -123.023 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.048e-008 6.057e-008 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.114e-039 H2 5.568e-040 5.577e-040 -39.254 -39.254 0.001 (0) O(0) 2.676e-014 O2 1.333e-014 1.335e-014 -13.875 -13.875 0.001 (0) O[18O] 5.318e-017 5.327e-017 -16.274 -16.274 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.983 -124.982 0.001 (0) [13C](4) 6.467e-005 H[13C]O3- 5.217e-005 4.772e-005 -4.283 -4.321 -0.039 (0) [13C]O2 1.095e-005 1.097e-005 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) H[13C]O2[18O]- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) H[13C][18O]O2- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) H[13C]O[18O]O- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) Ca[13C]O3 6.048e-008 6.057e-008 -7.218 -7.218 0.001 (0) [13C]O[18O] 4.553e-008 4.560e-008 -7.342 -7.341 0.001 (0) [13C]O3-2 3.102e-008 2.173e-008 -7.508 -7.663 -0.155 (0) CaH[13C]O[18O]O+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.620e-010 3.626e-010 -9.441 -9.441 0.001 (0) H[13C][18O]O[18O]- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) H[13C][18O]2O- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) H[13C]O[18O]2- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.857e-010 1.301e-010 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.371 -135.370 0.001 (0) [14C](4) 2.669e-015 H[14C]O3- 2.156e-015 1.972e-015 -14.666 -14.705 -0.039 (0) [14C]O2 4.486e-016 4.494e-016 -15.348 -15.347 0.001 (0) CaH[14C]O3+ 4.553e-017 4.176e-017 -16.342 -16.379 -0.037 (0) H[14C][18O]O2- 4.302e-018 3.935e-018 -17.366 -17.405 -0.039 (0) H[14C]O[18O]O- 4.302e-018 3.935e-018 -17.366 -17.405 -0.039 (0) H[14C]O2[18O]- 4.302e-018 3.935e-018 -17.366 -17.405 -0.039 (0) Ca[14C]O3 2.496e-018 2.500e-018 -17.603 -17.602 0.001 (0) [14C]O[18O] 1.866e-018 1.869e-018 -17.729 -17.728 0.001 (0) [14C]O3-2 1.280e-018 8.969e-019 -17.893 -18.047 -0.155 (0) CaH[14C]O2[18O]+ 9.084e-020 8.333e-020 -19.042 -19.079 -0.037 (0) CaH[14C][18O]O2+ 9.084e-020 8.333e-020 -19.042 -19.079 -0.037 (0) CaH[14C]O[18O]O+ 9.084e-020 8.333e-020 -19.042 -19.079 -0.037 (0) Ca[14C]O2[18O] 1.494e-020 1.496e-020 -19.826 -19.825 0.001 (0) H[14C][18O]O[18O]- 8.583e-021 7.852e-021 -20.066 -20.105 -0.039 (0) H[14C]O[18O]2- 8.583e-021 7.852e-021 -20.066 -20.105 -0.039 (0) H[14C][18O]2O- 8.583e-021 7.852e-021 -20.066 -20.105 -0.039 (0) [14C]O2[18O]-2 7.664e-021 5.369e-021 -20.116 -20.270 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 5.329e-017 O[18O] 5.318e-017 5.327e-017 -16.274 -16.274 0.001 (0) [18O]2 5.305e-020 5.314e-020 -19.275 -19.275 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.12 -124.98 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 [14C]H4(g) -132.51 -135.37 -2.86 [14C]H4 [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] [18O]2(g) -16.98 -19.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.41 -12.25 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.56 -6.85 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.34 -4.15 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.24 -9.55 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.16 -123.02 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.10 -39.25 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.98 -13.87 -2.89 O2 O[18O](g) -13.68 -16.57 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 18. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 17. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 5.5000e-003 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.46e-006 5.46e-006 1.09e-002 Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.73e-005 Ca[13C]O[18O]2(s) 6.91e-011 6.91e-011 1.38e-007 Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.45e-011 Ca[14C]O3(s) 2.08e-016 2.08e-016 4.17e-013 Ca[14C]O2[18O](s) 1.28e-018 1.28e-018 2.57e-015 Ca[14C]O[18O]2(s) 2.63e-021 2.63e-021 5.27e-018 Ca[14C][18O]3(s) 1.80e-024 1.80e-024 3.60e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9947 permil R(13C) 1.10808e-002 -8.8939 permil R(14C) 4.21011e-013 35.804 pmc R(18O) H2O(l) 1.99518e-003 -4.9962 permil R(18O) OH- 1.92122e-003 -41.883 permil R(18O) H3O+ 2.04132e-003 18.012 permil R(18O) O2(aq) 1.99518e-003 -4.9962 permil R(13C) CO2(aq) 1.10015e-002 -15.987 permil R(14C) CO2(aq) 4.15002e-013 35.293 pmc R(18O) CO2(aq) 2.07915e-003 36.878 permil R(18O) HCO3- 1.99518e-003 -4.9962 permil R(13C) HCO3- 1.10972e-002 -7.4261 permil R(14C) HCO3- 4.22255e-013 35.909 pmc R(18O) CO3-2 1.99518e-003 -4.9962 permil R(13C) CO3-2 1.10812e-002 -8.8505 permil R(14C) CO3-2 4.21044e-013 35.806 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11192e-002 -5.4601 permil R(14C) Calcite 4.23929e-013 36.052 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2661e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7324e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.471e-005 6.453e-005 [14C] 2.459e-015 2.452e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.117 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.985e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.445 -123.445 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.051e-008 6.061e-008 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 8.738e-040 H2 4.369e-040 4.376e-040 -39.360 -39.359 0.001 (0) O(0) 4.346e-014 O2 2.165e-014 2.168e-014 -13.665 -13.664 0.001 (0) O[18O] 8.637e-017 8.652e-017 -16.064 -16.063 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.404 -125.403 0.001 (0) [13C](4) 6.471e-005 H[13C]O3- 5.220e-005 4.776e-005 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-005 1.097e-005 -4.960 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) H[13C][18O]O2- 1.041e-007 9.528e-008 -6.982 -7.021 -0.039 (0) H[13C]O[18O]O- 1.041e-007 9.528e-008 -6.982 -7.021 -0.039 (0) H[13C]O2[18O]- 1.041e-007 9.528e-008 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.051e-008 6.061e-008 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.556e-008 4.563e-008 -7.341 -7.341 0.001 (0) [13C]O3-2 3.104e-008 2.175e-008 -7.508 -7.663 -0.155 (0) CaH[13C][18O]O2+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.622e-010 3.628e-010 -9.441 -9.440 0.001 (0) H[13C][18O]O[18O]- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) H[13C][18O]2O- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-010 1.302e-010 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.827 -135.827 0.001 (0) [14C](4) 2.459e-015 H[14C]O3- 1.986e-015 1.817e-015 -14.702 -14.741 -0.039 (0) [14C]O2 4.133e-016 4.140e-016 -15.384 -15.383 0.001 (0) CaH[14C]O3+ 4.194e-017 3.847e-017 -16.377 -16.415 -0.037 (0) H[14C][18O]O2- 3.963e-018 3.625e-018 -17.402 -17.441 -0.039 (0) H[14C]O[18O]O- 3.963e-018 3.625e-018 -17.402 -17.441 -0.039 (0) H[14C]O2[18O]- 3.963e-018 3.625e-018 -17.402 -17.441 -0.039 (0) Ca[14C]O3 2.299e-018 2.303e-018 -17.638 -17.638 0.001 (0) [14C]O[18O] 1.719e-018 1.721e-018 -17.765 -17.764 0.001 (0) [14C]O3-2 1.179e-018 8.263e-019 -17.928 -18.083 -0.155 (0) CaH[14C]O2[18O]+ 8.368e-020 7.676e-020 -19.077 -19.115 -0.037 (0) CaH[14C][18O]O2+ 8.368e-020 7.676e-020 -19.077 -19.115 -0.037 (0) CaH[14C]O[18O]O+ 8.368e-020 7.676e-020 -19.077 -19.115 -0.037 (0) Ca[14C]O2[18O] 1.376e-020 1.379e-020 -19.861 -19.861 0.001 (0) H[14C]O[18O]2- 7.907e-021 7.233e-021 -20.102 -20.141 -0.039 (0) H[14C][18O]2O- 7.907e-021 7.233e-021 -20.102 -20.141 -0.039 (0) H[14C][18O]O[18O]- 7.907e-021 7.233e-021 -20.102 -20.141 -0.039 (0) [14C]O2[18O]-2 7.060e-021 4.946e-021 -20.151 -20.306 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 8.655e-017 O[18O] 8.637e-017 8.652e-017 -16.064 -16.063 0.001 (0) [18O]2 8.616e-020 8.631e-020 -19.065 -19.064 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.54 -125.40 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.28 -20.78 -1.50 [14C][18O]2 [14C]H4(g) -132.97 -135.83 -2.86 [14C]H4 [14C]O2(g) -13.91 -15.38 -1.47 [14C]O2 [14C]O[18O](g) -16.30 -18.08 -1.79 [14C]O[18O] [18O]2(g) -16.77 -19.06 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.44 -12.29 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.59 -6.89 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.38 -4.19 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.28 -9.59 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.58 -123.44 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.21 -39.36 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.77 -13.66 -2.89 O2 O[18O](g) -13.47 -16.36 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 19. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 18. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 6.0000e-003 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.47e-006 5.47e-006 1.09e-002 Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.73e-005 Ca[13C]O[18O]2(s) 6.91e-011 6.91e-011 1.38e-007 Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.46e-011 Ca[14C]O3(s) 1.92e-016 1.92e-016 3.84e-013 Ca[14C]O2[18O](s) 1.18e-018 1.18e-018 2.36e-015 Ca[14C]O[18O]2(s) 2.43e-021 2.43e-021 4.85e-018 Ca[14C][18O]3(s) 1.66e-024 1.66e-024 3.32e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9946 permil R(13C) 1.10874e-002 -8.3046 permil R(14C) 3.87850e-013 32.984 pmc R(18O) H2O(l) 1.99518e-003 -4.9961 permil R(18O) OH- 1.92122e-003 -41.883 permil R(18O) H3O+ 2.04132e-003 18.012 permil R(18O) O2(aq) 1.99518e-003 -4.9961 permil R(13C) CO2(aq) 1.10080e-002 -15.402 permil R(14C) CO2(aq) 3.82314e-013 32.513 pmc R(18O) CO2(aq) 2.07915e-003 36.878 permil R(18O) HCO3- 1.99518e-003 -4.9961 permil R(13C) HCO3- 1.11038e-002 -6.8359 permil R(14C) HCO3- 3.88995e-013 33.081 pmc R(18O) CO3-2 1.99518e-003 -4.9961 permil R(13C) CO3-2 1.10878e-002 -8.2611 permil R(14C) CO3-2 3.87880e-013 32.986 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11258e-002 -4.8688 permil R(14C) Calcite 3.90538e-013 33.212 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2677e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5596e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.475e-005 6.456e-005 [14C] 2.265e-015 2.259e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.123 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.983e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.499 -123.498 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 8.474e-040 H2 4.237e-040 4.244e-040 -39.373 -39.372 0.001 (0) O(0) 4.621e-014 O2 2.301e-014 2.305e-014 -13.638 -13.637 0.001 (0) O[18O] 9.183e-017 9.198e-017 -16.037 -16.036 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.457 -125.456 0.001 (0) [13C](4) 6.475e-005 H[13C]O3- 5.223e-005 4.778e-005 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-005 1.098e-005 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) H[13C]O[18O]O- 1.042e-007 9.534e-008 -6.982 -7.021 -0.039 (0) H[13C]O2[18O]- 1.042e-007 9.534e-008 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.042e-007 9.534e-008 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.559e-008 4.566e-008 -7.341 -7.340 0.001 (0) [13C]O3-2 3.106e-008 2.176e-008 -7.508 -7.662 -0.155 (0) CaH[13C]O2[18O]+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.624e-010 3.630e-010 -9.441 -9.440 0.001 (0) H[13C][18O]O[18O]- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) H[13C][18O]2O- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.859e-010 1.302e-010 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.916 -135.916 0.001 (0) [14C](4) 2.265e-015 H[14C]O3- 1.830e-015 1.674e-015 -14.738 -14.776 -0.039 (0) [14C]O2 3.807e-016 3.814e-016 -15.419 -15.419 0.001 (0) CaH[14C]O3+ 3.864e-017 3.544e-017 -16.413 -16.450 -0.037 (0) H[14C][18O]O2- 3.651e-018 3.340e-018 -17.438 -17.476 -0.039 (0) H[14C]O[18O]O- 3.651e-018 3.340e-018 -17.438 -17.476 -0.039 (0) H[14C]O2[18O]- 3.651e-018 3.340e-018 -17.438 -17.476 -0.039 (0) Ca[14C]O3 2.118e-018 2.122e-018 -17.674 -17.673 0.001 (0) [14C]O[18O] 1.583e-018 1.586e-018 -17.800 -17.800 0.001 (0) [14C]O3-2 1.087e-018 7.612e-019 -17.964 -18.118 -0.155 (0) CaH[14C]O2[18O]+ 7.709e-020 7.072e-020 -19.113 -19.150 -0.037 (0) CaH[14C][18O]O2+ 7.709e-020 7.072e-020 -19.113 -19.150 -0.037 (0) CaH[14C]O[18O]O+ 7.709e-020 7.072e-020 -19.113 -19.150 -0.037 (0) Ca[14C]O2[18O] 1.268e-020 1.270e-020 -19.897 -19.896 0.001 (0) H[14C][18O]2O- 7.284e-021 6.664e-021 -20.138 -20.176 -0.039 (0) H[14C][18O]O[18O]- 7.284e-021 6.664e-021 -20.138 -20.176 -0.039 (0) H[14C]O[18O]2- 7.284e-021 6.664e-021 -20.138 -20.176 -0.039 (0) [14C]O2[18O]-2 6.504e-021 4.556e-021 -20.187 -20.341 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 9.201e-017 O[18O] 9.183e-017 9.198e-017 -16.037 -16.036 0.001 (0) [18O]2 9.161e-020 9.176e-020 -19.038 -19.037 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.60 -125.46 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.32 -20.82 -1.50 [14C][18O]2 [14C]H4(g) -133.06 -135.92 -2.86 [14C]H4 [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] [18O]2(g) -16.75 -19.04 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.48 -12.32 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.63 -6.92 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.42 -4.22 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.31 -9.62 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.64 -123.50 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.22 -39.37 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.74 -13.64 -2.89 O2 O[18O](g) -13.44 -16.34 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 20. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 19. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 6.5000e-003 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.47e-006 5.47e-006 1.09e-002 Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.74e-005 Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.46e-011 Ca[14C]O3(s) 1.77e-016 1.77e-016 3.54e-013 Ca[14C]O2[18O](s) 1.09e-018 1.09e-018 2.18e-015 Ca[14C]O[18O]2(s) 2.23e-021 2.23e-021 4.47e-018 Ca[14C][18O]3(s) 1.53e-024 1.53e-024 3.06e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9944 permil R(13C) 1.10934e-002 -7.7616 permil R(14C) 3.57300e-013 30.386 pmc R(18O) H2O(l) 1.99518e-003 -4.9959 permil R(18O) OH- 1.92122e-003 -41.883 permil R(18O) H3O+ 2.04132e-003 18.012 permil R(18O) O2(aq) 1.99518e-003 -4.9959 permil R(13C) CO2(aq) 1.10140e-002 -14.863 permil R(14C) CO2(aq) 3.52201e-013 29.952 pmc R(18O) CO2(aq) 2.07915e-003 36.878 permil R(18O) HCO3- 1.99518e-003 -4.9959 permil R(13C) HCO3- 1.11099e-002 -6.292 permil R(14C) HCO3- 3.58355e-013 30.475 pmc R(18O) CO3-2 1.99518e-003 -4.9959 permil R(13C) CO3-2 1.10939e-002 -7.7181 permil R(14C) CO3-2 3.57328e-013 30.388 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11319e-002 -4.3238 permil R(14C) Calcite 3.59776e-013 30.596 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2654e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 1.1102e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7163e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.479e-005 6.460e-005 [14C] 2.087e-015 2.081e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.116 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.000e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.443 -123.442 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-006 1.012e-006 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 8.749e-040 H2 4.374e-040 4.382e-040 -39.359 -39.358 0.001 (0) O(0) 4.335e-014 O2 2.159e-014 2.163e-014 -13.666 -13.665 0.001 (0) O[18O] 8.615e-017 8.629e-017 -16.065 -16.064 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.401 -125.401 0.001 (0) [13C](4) 6.479e-005 H[13C]O3- 5.226e-005 4.781e-005 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-006 1.012e-006 -5.957 -5.995 -0.037 (0) H[13C]O2[18O]- 1.043e-007 9.539e-008 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.043e-007 9.539e-008 -6.982 -7.021 -0.039 (0) H[13C]O[18O]O- 1.043e-007 9.539e-008 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.561e-008 4.568e-008 -7.341 -7.340 0.001 (0) [13C]O3-2 3.108e-008 2.177e-008 -7.508 -7.662 -0.155 (0) CaH[13C]O[18O]O+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.626e-010 3.632e-010 -9.441 -9.440 0.001 (0) H[13C][18O]O[18O]- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) H[13C][18O]2O- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.860e-010 1.303e-010 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.896 -135.896 0.001 (0) [14C](4) 2.087e-015 H[14C]O3- 1.686e-015 1.542e-015 -14.773 -14.812 -0.039 (0) [14C]O2 3.507e-016 3.513e-016 -15.455 -15.454 0.001 (0) CaH[14C]O3+ 3.559e-017 3.265e-017 -16.449 -16.486 -0.037 (0) H[14C][18O]O2- 3.363e-018 3.077e-018 -17.473 -17.512 -0.039 (0) H[14C]O[18O]O- 3.363e-018 3.077e-018 -17.473 -17.512 -0.039 (0) H[14C]O2[18O]- 3.363e-018 3.077e-018 -17.473 -17.512 -0.039 (0) Ca[14C]O3 1.951e-018 1.955e-018 -17.710 -17.709 0.001 (0) [14C]O[18O] 1.458e-018 1.461e-018 -17.836 -17.835 0.001 (0) [14C]O3-2 1.001e-018 7.012e-019 -18.000 -18.154 -0.155 (0) CaH[14C]O2[18O]+ 7.102e-020 6.515e-020 -19.149 -19.186 -0.037 (0) CaH[14C][18O]O2+ 7.102e-020 6.515e-020 -19.149 -19.186 -0.037 (0) CaH[14C]O[18O]O+ 7.102e-020 6.515e-020 -19.149 -19.186 -0.037 (0) Ca[14C]O2[18O] 1.168e-020 1.170e-020 -19.933 -19.932 0.001 (0) H[14C][18O]O[18O]- 6.710e-021 6.139e-021 -20.173 -20.212 -0.039 (0) H[14C]O[18O]2- 6.710e-021 6.139e-021 -20.173 -20.212 -0.039 (0) H[14C][18O]2O- 6.710e-021 6.139e-021 -20.173 -20.212 -0.039 (0) [14C]O2[18O]-2 5.991e-021 4.197e-021 -20.222 -20.377 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 8.632e-017 O[18O] 8.615e-017 8.629e-017 -16.065 -16.064 0.001 (0) [18O]2 8.594e-020 8.608e-020 -19.066 -19.065 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.54 -125.40 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.35 -20.85 -1.50 [14C][18O]2 [14C]H4(g) -133.04 -135.90 -2.86 [14C]H4 [14C]O2(g) -13.99 -15.45 -1.47 [14C]O2 [14C]O[18O](g) -16.37 -18.15 -1.79 [14C]O[18O] [18O]2(g) -16.77 -19.07 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.51 -12.36 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.66 -6.96 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.45 -4.26 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.35 -9.66 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.58 -123.44 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.21 -39.36 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.77 -13.67 -2.89 O2 O[18O](g) -13.47 -16.37 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 21. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 20. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 7.0000e-003 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.47e-006 5.47e-006 1.09e-002 Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.74e-005 Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.47e-011 Ca[14C]O3(s) 1.63e-016 1.63e-016 3.26e-013 Ca[14C]O2[18O](s) 1.00e-018 1.00e-018 2.01e-015 Ca[14C]O[18O]2(s) 2.06e-021 2.06e-021 4.12e-018 Ca[14C][18O]3(s) 1.41e-024 1.41e-024 2.82e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9943 permil R(13C) 1.10990e-002 -7.2611 permil R(14C) 3.29157e-013 27.992 pmc R(18O) H2O(l) 1.99518e-003 -4.9958 permil R(18O) OH- 1.92122e-003 -41.883 permil R(18O) H3O+ 2.04132e-003 18.012 permil R(18O) O2(aq) 1.99518e-003 -4.9958 permil R(13C) CO2(aq) 1.10196e-002 -14.366 permil R(14C) CO2(aq) 3.24459e-013 27.593 pmc R(18O) CO2(aq) 2.07915e-003 36.878 permil R(18O) HCO3- 1.99518e-003 -4.9958 permil R(13C) HCO3- 1.11155e-002 -5.7908 permil R(14C) HCO3- 3.30129e-013 28.075 pmc R(18O) CO3-2 1.99518e-003 -4.9958 permil R(13C) CO3-2 1.10995e-002 -7.2176 permil R(14C) CO3-2 3.29182e-013 27.994 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11375e-002 -3.8217 permil R(14C) Calcite 3.31438e-013 28.186 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2371e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 8.8818e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.771e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.482e-005 6.463e-005 [14C] 1.922e-015 1.917e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.093 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.996e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.258 -123.258 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 9.732e-040 H2 4.866e-040 4.874e-040 -39.313 -39.312 0.001 (0) O(0) 3.504e-014 O2 1.745e-014 1.748e-014 -13.758 -13.758 0.001 (0) O[18O] 6.963e-017 6.974e-017 -16.157 -16.157 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.216 -125.215 0.001 (0) [13C](4) 6.482e-005 H[13C]O3- 5.228e-005 4.783e-005 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) H[13C][18O]O2- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) H[13C]O[18O]O- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) H[13C]O2[18O]- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.563e-008 4.571e-008 -7.341 -7.340 0.001 (0) [13C]O3-2 3.109e-008 2.178e-008 -7.507 -7.662 -0.155 (0) CaH[13C][18O]O2+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.628e-010 3.634e-010 -9.440 -9.440 0.001 (0) H[13C][18O]O[18O]- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) H[13C][18O]2O- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) H[13C]O[18O]2- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-010 1.304e-010 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.747 -135.746 0.001 (0) [14C](4) 1.922e-015 H[14C]O3- 1.553e-015 1.421e-015 -14.809 -14.848 -0.039 (0) [14C]O2 3.231e-016 3.236e-016 -15.491 -15.490 0.001 (0) CaH[14C]O3+ 3.279e-017 3.008e-017 -16.484 -16.522 -0.037 (0) H[14C][18O]O2- 3.098e-018 2.834e-018 -17.509 -17.548 -0.039 (0) H[14C]O[18O]O- 3.098e-018 2.834e-018 -17.509 -17.548 -0.039 (0) H[14C]O2[18O]- 3.098e-018 2.834e-018 -17.509 -17.548 -0.039 (0) Ca[14C]O3 1.798e-018 1.801e-018 -17.745 -17.745 0.001 (0) [14C]O[18O] 1.344e-018 1.346e-018 -17.872 -17.871 0.001 (0) [14C]O3-2 9.221e-019 6.460e-019 -18.035 -18.190 -0.155 (0) CaH[14C]O2[18O]+ 6.542e-020 6.002e-020 -19.184 -19.222 -0.037 (0) CaH[14C][18O]O2+ 6.542e-020 6.002e-020 -19.184 -19.222 -0.037 (0) CaH[14C]O[18O]O+ 6.542e-020 6.002e-020 -19.184 -19.222 -0.037 (0) Ca[14C]O2[18O] 1.076e-020 1.078e-020 -19.968 -19.967 0.001 (0) H[14C]O[18O]2- 6.181e-021 5.655e-021 -20.209 -20.248 -0.039 (0) H[14C][18O]2O- 6.181e-021 5.655e-021 -20.209 -20.248 -0.039 (0) H[14C][18O]O[18O]- 6.181e-021 5.655e-021 -20.209 -20.248 -0.039 (0) [14C]O2[18O]-2 5.520e-021 3.867e-021 -20.258 -20.413 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 6.976e-017 O[18O] 6.963e-017 6.974e-017 -16.157 -16.157 0.001 (0) [18O]2 6.946e-020 6.957e-020 -19.158 -19.158 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.36 -125.22 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 [14C]H4(g) -132.89 -135.75 -2.86 [14C]H4 [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] [18O]2(g) -16.87 -19.16 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.55 -12.40 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.70 -7.00 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.49 -4.30 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.39 -9.70 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.40 -123.26 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.16 -39.31 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.87 -13.76 -2.89 O2 O[18O](g) -13.57 -16.46 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 22. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 21. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 7.5000e-003 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.74e-005 Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.47e-011 Ca[14C]O3(s) 1.50e-016 1.50e-016 3.00e-013 Ca[14C]O2[18O](s) 9.24e-019 9.24e-019 1.85e-015 Ca[14C]O[18O]2(s) 1.90e-021 1.90e-021 3.79e-018 Ca[14C][18O]3(s) 1.30e-024 1.30e-024 2.60e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9941 permil R(13C) 1.11042e-002 -6.8 permil R(14C) 3.03230e-013 25.787 pmc R(18O) H2O(l) 1.99518e-003 -4.9957 permil R(18O) OH- 1.92122e-003 -41.883 permil R(18O) H3O+ 2.04132e-003 18.012 permil R(18O) O2(aq) 1.99518e-003 -4.9957 permil R(13C) CO2(aq) 1.10247e-002 -13.908 permil R(14C) CO2(aq) 2.98902e-013 25.419 pmc R(18O) CO2(aq) 2.07915e-003 36.878 permil R(18O) HCO3- 1.99518e-003 -4.9957 permil R(13C) HCO3- 1.11206e-002 -5.329 permil R(14C) HCO3- 3.04125e-013 25.863 pmc R(18O) CO3-2 1.99518e-003 -4.9957 permil R(13C) CO3-2 1.11047e-002 -6.7565 permil R(14C) CO3-2 3.03253e-013 25.789 pmc R(18O) Calcite 2.05262e-003 23.651 permil R(13C) Calcite 1.11426e-002 -3.3589 permil R(14C) Calcite 3.05331e-013 25.966 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 4.4409e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6789e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.485e-005 6.466e-005 [14C] 1.771e-015 1.766e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.135 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.982e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.591 -123.590 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 8.036e-040 H2 4.018e-040 4.025e-040 -39.396 -39.395 0.001 (0) O(0) 5.138e-014 O2 2.559e-014 2.563e-014 -13.592 -13.591 0.001 (0) O[18O] 1.021e-016 1.023e-016 -15.991 -15.990 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.548 -125.548 0.001 (0) [13C](4) 6.485e-005 H[13C]O3- 5.231e-005 4.786e-005 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) H[13C]O[18O]O- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.565e-008 4.573e-008 -7.341 -7.340 0.001 (0) [13C]O3-2 3.111e-008 2.179e-008 -7.507 -7.662 -0.155 (0) CaH[13C]O2[18O]+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.630e-010 3.636e-010 -9.440 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) H[13C][18O]2O- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-010 1.304e-010 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.115 -136.115 0.001 (0) [14C](4) 1.771e-015 H[14C]O3- 1.431e-015 1.309e-015 -14.845 -14.883 -0.039 (0) [14C]O2 2.977e-016 2.981e-016 -15.526 -15.526 0.001 (0) CaH[14C]O3+ 3.021e-017 2.771e-017 -16.520 -16.557 -0.037 (0) H[14C][18O]O2- 2.854e-018 2.611e-018 -17.545 -17.583 -0.039 (0) H[14C]O[18O]O- 2.854e-018 2.611e-018 -17.545 -17.583 -0.039 (0) H[14C]O2[18O]- 2.854e-018 2.611e-018 -17.545 -17.583 -0.039 (0) Ca[14C]O3 1.656e-018 1.659e-018 -17.781 -17.780 0.001 (0) [14C]O[18O] 1.238e-018 1.240e-018 -17.907 -17.907 0.001 (0) [14C]O3-2 8.495e-019 5.951e-019 -18.071 -18.225 -0.155 (0) CaH[14C]O2[18O]+ 6.027e-020 5.529e-020 -19.220 -19.257 -0.037 (0) CaH[14C][18O]O2+ 6.027e-020 5.529e-020 -19.220 -19.257 -0.037 (0) CaH[14C]O[18O]O+ 6.027e-020 5.529e-020 -19.220 -19.257 -0.037 (0) Ca[14C]O2[18O] 9.912e-021 9.928e-021 -20.004 -20.003 0.001 (0) H[14C][18O]2O- 5.695e-021 5.210e-021 -20.245 -20.283 -0.039 (0) H[14C][18O]O[18O]- 5.695e-021 5.210e-021 -20.245 -20.283 -0.039 (0) H[14C]O[18O]2- 5.695e-021 5.210e-021 -20.245 -20.283 -0.039 (0) [14C]O2[18O]-2 5.085e-021 3.562e-021 -20.294 -20.448 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.023e-016 O[18O] 1.021e-016 1.023e-016 -15.991 -15.990 0.001 (0) [18O]2 1.019e-019 1.020e-019 -18.992 -18.991 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.69 -125.55 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 [14C]H4(g) -133.25 -136.11 -2.86 [14C]H4 [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] [18O]2(g) -16.70 -18.99 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.59 -12.43 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.73 -123.59 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.25 -39.40 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.70 -13.59 -2.89 O2 O[18O](g) -13.40 -16.29 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 23. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 22. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 8.0000e-003 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.75e-005 Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.48e-011 Ca[14C]O3(s) 1.38e-016 1.38e-016 2.76e-013 Ca[14C]O2[18O](s) 8.51e-019 8.51e-019 1.70e-015 Ca[14C]O[18O]2(s) 1.75e-021 1.75e-021 3.49e-018 Ca[14C][18O]3(s) 1.20e-024 1.19e-024 2.39e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.994 permil R(13C) 1.11089e-002 -6.3751 permil R(14C) 2.79345e-013 23.756 pmc R(18O) H2O(l) 1.99518e-003 -4.9955 permil R(18O) OH- 1.92122e-003 -41.883 permil R(18O) H3O+ 2.04132e-003 18.012 permil R(18O) O2(aq) 1.99518e-003 -4.9955 permil R(13C) CO2(aq) 1.10294e-002 -13.486 permil R(14C) CO2(aq) 2.75358e-013 23.417 pmc R(18O) CO2(aq) 2.07915e-003 36.878 permil R(18O) HCO3- 1.99518e-003 -4.9955 permil R(13C) HCO3- 1.11254e-002 -4.9035 permil R(14C) HCO3- 2.80170e-013 23.826 pmc R(18O) CO3-2 1.99518e-003 -4.9955 permil R(13C) CO3-2 1.11094e-002 -6.3315 permil R(14C) CO3-2 2.79366e-013 23.758 pmc R(18O) Calcite 2.05262e-003 23.651 permil R(13C) Calcite 1.11474e-002 -2.9325 permil R(14C) Calcite 2.81281e-013 23.921 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2736e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.625e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.488e-005 6.469e-005 [14C] 1.631e-015 1.627e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.173 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.983e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.897 -123.896 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.739e-040 H2 3.369e-040 3.375e-040 -39.472 -39.472 0.001 (0) O(0) 7.308e-014 O2 3.639e-014 3.645e-014 -13.439 -13.438 0.001 (0) O[18O] 1.452e-016 1.455e-016 -15.838 -15.837 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.854 -125.854 0.001 (0) [13C](4) 6.488e-005 H[13C]O3- 5.233e-005 4.788e-005 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) H[13C]O2[18O]- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.567e-008 4.575e-008 -7.340 -7.340 0.001 (0) [13C]O3-2 3.112e-008 2.180e-008 -7.507 -7.662 -0.155 (0) CaH[13C]O[18O]O+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.631e-010 3.637e-010 -9.440 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.457 -136.456 0.001 (0) [14C](4) 1.631e-015 H[14C]O3- 1.318e-015 1.206e-015 -14.880 -14.919 -0.039 (0) [14C]O2 2.742e-016 2.747e-016 -15.562 -15.561 0.001 (0) CaH[14C]O3+ 2.783e-017 2.553e-017 -16.556 -16.593 -0.037 (0) H[14C][18O]O2- 2.629e-018 2.405e-018 -17.580 -17.619 -0.039 (0) H[14C]O[18O]O- 2.629e-018 2.405e-018 -17.580 -17.619 -0.039 (0) H[14C]O2[18O]- 2.629e-018 2.405e-018 -17.580 -17.619 -0.039 (0) Ca[14C]O3 1.526e-018 1.528e-018 -17.817 -17.816 0.001 (0) [14C]O[18O] 1.140e-018 1.142e-018 -17.943 -17.942 0.001 (0) [14C]O3-2 7.826e-019 5.482e-019 -18.106 -18.261 -0.155 (0) CaH[14C]O2[18O]+ 5.552e-020 5.093e-020 -19.256 -19.293 -0.037 (0) CaH[14C][18O]O2+ 5.552e-020 5.093e-020 -19.256 -19.293 -0.037 (0) CaH[14C]O[18O]O+ 5.552e-020 5.093e-020 -19.256 -19.293 -0.037 (0) Ca[14C]O2[18O] 9.131e-021 9.146e-021 -20.039 -20.039 0.001 (0) H[14C][18O]O[18O]- 5.246e-021 4.799e-021 -20.280 -20.319 -0.039 (0) H[14C]O[18O]2- 5.246e-021 4.799e-021 -20.280 -20.319 -0.039 (0) H[14C][18O]2O- 5.246e-021 4.799e-021 -20.280 -20.319 -0.039 (0) [14C]O2[18O]-2 4.684e-021 3.282e-021 -20.329 -20.484 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.455e-016 O[18O] 1.452e-016 1.455e-016 -15.838 -15.837 0.001 (0) [18O]2 1.449e-019 1.451e-019 -18.839 -18.838 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.99 -125.85 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.46 -20.96 -1.50 [14C][18O]2 [14C]H4(g) -133.60 -136.46 -2.86 [14C]H4 [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] [18O]2(g) -16.55 -18.84 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.62 -12.47 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.77 -7.07 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.56 -4.37 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.46 -9.77 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.04 -123.90 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.32 -39.47 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.55 -13.44 -2.89 O2 O[18O](g) -13.25 -16.14 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 24. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 23. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 8.5000e-003 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.75e-005 Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.48e-011 Ca[14C]O3(s) 1.27e-016 1.27e-016 2.55e-013 Ca[14C]O2[18O](s) 7.84e-019 7.84e-019 1.57e-015 Ca[14C]O[18O]2(s) 1.61e-021 1.61e-021 3.22e-018 Ca[14C][18O]3(s) 1.10e-024 1.10e-024 2.20e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9939 permil R(13C) 1.11133e-002 -5.9835 permil R(14C) 2.57341e-013 21.885 pmc R(18O) H2O(l) 1.99518e-003 -4.9954 permil R(18O) OH- 1.92122e-003 -41.883 permil R(18O) H3O+ 2.04132e-003 18.012 permil R(18O) O2(aq) 1.99518e-003 -4.9954 permil R(13C) CO2(aq) 1.10338e-002 -13.097 permil R(14C) CO2(aq) 2.53668e-013 21.573 pmc R(18O) CO2(aq) 2.07915e-003 36.878 permil R(18O) HCO3- 1.99518e-003 -4.9954 permil R(13C) HCO3- 1.11298e-002 -4.5113 permil R(14C) HCO3- 2.58101e-013 21.949 pmc R(18O) CO3-2 1.99518e-003 -4.9954 permil R(13C) CO3-2 1.11138e-002 -5.9399 permil R(14C) CO3-2 2.57361e-013 21.887 pmc R(18O) Calcite 2.05262e-003 23.651 permil R(13C) Calcite 1.11518e-002 -2.5396 permil R(14C) Calcite 2.59125e-013 22.037 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2543e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6815e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.490e-005 6.471e-005 [14C] 1.503e-015 1.499e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.161 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.001e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.797 -123.796 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-006 1.014e-006 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 7.137e-040 H2 3.568e-040 3.574e-040 -39.448 -39.447 0.001 (0) O(0) 6.515e-014 O2 3.245e-014 3.250e-014 -13.489 -13.488 0.001 (0) O[18O] 1.295e-016 1.297e-016 -15.888 -15.887 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.754 -125.754 0.001 (0) [13C](4) 6.490e-005 H[13C]O3- 5.235e-005 4.789e-005 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.105e-006 1.014e-006 -5.956 -5.994 -0.037 (0) H[13C][18O]O2- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.569e-008 4.577e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.113e-008 2.181e-008 -7.507 -7.661 -0.155 (0) CaH[13C][18O]O2+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.633e-010 3.639e-010 -9.440 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.393 -136.392 0.001 (0) [14C](4) 1.503e-015 H[14C]O3- 1.214e-015 1.111e-015 -14.916 -14.954 -0.039 (0) [14C]O2 2.526e-016 2.530e-016 -15.598 -15.597 0.001 (0) CaH[14C]O3+ 2.564e-017 2.352e-017 -16.591 -16.629 -0.037 (0) H[14C][18O]O2- 2.422e-018 2.216e-018 -17.616 -17.654 -0.039 (0) H[14C]O[18O]O- 2.422e-018 2.216e-018 -17.616 -17.654 -0.039 (0) H[14C]O2[18O]- 2.422e-018 2.216e-018 -17.616 -17.654 -0.039 (0) Ca[14C]O3 1.405e-018 1.408e-018 -17.852 -17.851 0.001 (0) [14C]O[18O] 1.050e-018 1.052e-018 -17.979 -17.978 0.001 (0) [14C]O3-2 7.209e-019 5.051e-019 -18.142 -18.297 -0.155 (0) CaH[14C]O2[18O]+ 5.115e-020 4.692e-020 -19.291 -19.329 -0.037 (0) CaH[14C][18O]O2+ 5.115e-020 4.692e-020 -19.291 -19.329 -0.037 (0) CaH[14C]O[18O]O+ 5.115e-020 4.692e-020 -19.291 -19.329 -0.037 (0) Ca[14C]O2[18O] 8.412e-021 8.426e-021 -20.075 -20.074 0.001 (0) H[14C]O[18O]2- 4.833e-021 4.421e-021 -20.316 -20.354 -0.039 (0) H[14C][18O]2O- 4.833e-021 4.421e-021 -20.316 -20.354 -0.039 (0) H[14C][18O]O[18O]- 4.833e-021 4.421e-021 -20.316 -20.354 -0.039 (0) [14C]O2[18O]-2 4.315e-021 3.023e-021 -20.365 -20.520 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.297e-016 O[18O] 1.295e-016 1.297e-016 -15.888 -15.887 0.001 (0) [18O]2 1.292e-019 1.294e-019 -18.889 -18.888 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.89 -125.75 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.49 -21.00 -1.50 [14C][18O]2 [14C]H4(g) -133.53 -136.39 -2.86 [14C]H4 [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] [18O]2(g) -16.60 -18.89 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.66 -12.50 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.80 -7.10 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.59 -4.40 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.49 -9.80 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.94 -123.80 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.30 -39.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.60 -13.49 -2.89 O2 O[18O](g) -13.30 -16.19 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 25. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 24. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 9.0000e-003 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.75e-005 Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.48e-011 Ca[14C]O3(s) 1.17e-016 1.17e-016 2.35e-013 Ca[14C]O2[18O](s) 7.22e-019 7.22e-019 1.44e-015 Ca[14C]O[18O]2(s) 1.48e-021 1.48e-021 2.97e-018 Ca[14C][18O]3(s) 1.01e-024 1.01e-024 2.03e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9937 permil R(13C) 1.11173e-002 -5.6227 permil R(14C) 2.37071e-013 20.161 pmc R(18O) H2O(l) 1.99518e-003 -4.9952 permil R(18O) OH- 1.92122e-003 -41.882 permil R(18O) H3O+ 2.04132e-003 18.013 permil R(18O) O2(aq) 1.99518e-003 -4.9952 permil R(13C) CO2(aq) 1.10378e-002 -12.739 permil R(14C) CO2(aq) 2.33687e-013 19.873 pmc R(18O) CO2(aq) 2.07915e-003 36.879 permil R(18O) HCO3- 1.99518e-003 -4.9952 permil R(13C) HCO3- 1.11338e-002 -4.15 permil R(14C) HCO3- 2.37771e-013 20.221 pmc R(18O) CO3-2 1.99518e-003 -4.9952 permil R(13C) CO3-2 1.11178e-002 -5.5791 permil R(14C) CO3-2 2.37089e-013 20.163 pmc R(18O) Calcite 2.05262e-003 23.651 permil R(13C) Calcite 1.11559e-002 -2.1775 permil R(14C) Calcite 2.38714e-013 20.301 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2973e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 1.9984e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.8339e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.493e-005 6.474e-005 [14C] 1.385e-015 1.380e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.153 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.004e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.739 -123.739 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 7.377e-040 H2 3.689e-040 3.695e-040 -39.433 -39.432 0.001 (0) O(0) 6.097e-014 O2 3.036e-014 3.041e-014 -13.518 -13.517 0.001 (0) O[18O] 1.212e-016 1.214e-016 -15.917 -15.916 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.697 -125.696 0.001 (0) [13C](4) 6.493e-005 H[13C]O3- 5.237e-005 4.791e-005 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) H[13C]O[18O]O- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.571e-008 4.578e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.114e-008 2.182e-008 -7.507 -7.661 -0.155 (0) CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.634e-010 3.640e-010 -9.440 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) H[13C][18O]2O- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.371 -136.370 0.001 (0) [14C](4) 1.385e-015 H[14C]O3- 1.118e-015 1.023e-015 -14.951 -14.990 -0.039 (0) [14C]O2 2.327e-016 2.331e-016 -15.633 -15.632 0.001 (0) CaH[14C]O3+ 2.362e-017 2.166e-017 -16.627 -16.664 -0.037 (0) H[14C][18O]O2- 2.231e-018 2.041e-018 -17.651 -17.690 -0.039 (0) H[14C]O[18O]O- 2.231e-018 2.041e-018 -17.651 -17.690 -0.039 (0) H[14C]O2[18O]- 2.231e-018 2.041e-018 -17.651 -17.690 -0.039 (0) Ca[14C]O3 1.295e-018 1.297e-018 -17.888 -17.887 0.001 (0) [14C]O[18O] 9.677e-019 9.693e-019 -18.014 -18.014 0.001 (0) [14C]O3-2 6.641e-019 4.653e-019 -18.178 -18.332 -0.155 (0) CaH[14C]O2[18O]+ 4.712e-020 4.322e-020 -19.327 -19.364 -0.037 (0) CaH[14C][18O]O2+ 4.712e-020 4.322e-020 -19.327 -19.364 -0.037 (0) CaH[14C]O[18O]O+ 4.712e-020 4.322e-020 -19.327 -19.364 -0.037 (0) Ca[14C]O2[18O] 7.749e-021 7.762e-021 -20.111 -20.110 0.001 (0) H[14C][18O]2O- 4.452e-021 4.073e-021 -20.351 -20.390 -0.039 (0) H[14C][18O]O[18O]- 4.452e-021 4.073e-021 -20.351 -20.390 -0.039 (0) H[14C]O[18O]2- 4.452e-021 4.073e-021 -20.351 -20.390 -0.039 (0) [14C]O2[18O]-2 3.975e-021 2.785e-021 -20.401 -20.555 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.214e-016 O[18O] 1.212e-016 1.214e-016 -15.917 -15.916 0.001 (0) [18O]2 1.209e-019 1.211e-019 -18.918 -18.917 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.84 -125.70 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.53 -21.03 -1.50 [14C][18O]2 [14C]H4(g) -133.51 -136.37 -2.86 [14C]H4 [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 [14C]O[18O](g) -16.55 -18.33 -1.79 [14C]O[18O] [18O]2(g) -16.63 -18.92 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.69 -12.54 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.84 -7.14 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.63 -4.44 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.53 -9.84 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.88 -123.74 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.28 -39.43 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.62 -13.52 -2.89 O2 O[18O](g) -13.32 -16.22 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 26. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 25. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 9.5000e-003 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.75e-005 Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.49e-011 Ca[14C]O3(s) 1.08e-016 1.08e-016 2.16e-013 Ca[14C]O2[18O](s) 6.66e-019 6.66e-019 1.33e-015 Ca[14C]O[18O]2(s) 1.37e-021 1.37e-021 2.73e-018 Ca[14C][18O]3(s) 9.35e-025 9.34e-025 1.87e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9936 permil R(13C) 1.11211e-002 -5.2902 permil R(14C) 2.18397e-013 18.573 pmc R(18O) H2O(l) 1.99518e-003 -4.9951 permil R(18O) OH- 1.92122e-003 -41.882 permil R(18O) H3O+ 2.04132e-003 18.013 permil R(18O) O2(aq) 1.99518e-003 -4.9951 permil R(13C) CO2(aq) 1.10415e-002 -12.409 permil R(14C) CO2(aq) 2.15280e-013 18.308 pmc R(18O) CO2(aq) 2.07915e-003 36.879 permil R(18O) HCO3- 1.99518e-003 -4.9951 permil R(13C) HCO3- 1.11375e-002 -3.817 permil R(14C) HCO3- 2.19042e-013 18.628 pmc R(18O) CO3-2 1.99518e-003 -4.9951 permil R(13C) CO3-2 1.11215e-002 -5.2466 permil R(14C) CO3-2 2.18414e-013 18.574 pmc R(18O) Calcite 2.05263e-003 23.651 permil R(13C) Calcite 1.11596e-002 -1.8439 permil R(14C) Calcite 2.19911e-013 18.702 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2389e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.642e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.495e-005 6.476e-005 [14C] 1.275e-015 1.272e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.184 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.010e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.987 -123.986 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.399e-040 H2 3.199e-040 3.205e-040 -39.495 -39.494 0.001 (0) O(0) 8.104e-014 O2 4.036e-014 4.043e-014 -13.394 -13.393 0.001 (0) O[18O] 1.611e-016 1.613e-016 -15.793 -15.792 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.944 -125.943 0.001 (0) [13C](4) 6.495e-005 H[13C]O3- 5.239e-005 4.793e-005 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-005 1.101e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) H[13C]O2[18O]- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.572e-008 4.580e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.115e-008 2.183e-008 -7.506 -7.661 -0.155 (0) CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.439 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-010 1.306e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.654 -136.653 0.001 (0) [14C](4) 1.275e-015 H[14C]O3- 1.030e-015 9.426e-016 -14.987 -15.026 -0.039 (0) [14C]O2 2.144e-016 2.147e-016 -15.669 -15.668 0.001 (0) CaH[14C]O3+ 2.176e-017 1.996e-017 -16.662 -16.700 -0.037 (0) H[14C][18O]O2- 2.056e-018 1.881e-018 -17.687 -17.726 -0.039 (0) H[14C]O[18O]O- 2.056e-018 1.881e-018 -17.687 -17.726 -0.039 (0) H[14C]O2[18O]- 2.056e-018 1.881e-018 -17.687 -17.726 -0.039 (0) Ca[14C]O3 1.193e-018 1.195e-018 -17.923 -17.923 0.001 (0) [14C]O[18O] 8.915e-019 8.929e-019 -18.050 -18.049 0.001 (0) [14C]O3-2 6.118e-019 4.286e-019 -18.213 -18.368 -0.155 (0) CaH[14C]O2[18O]+ 4.341e-020 3.982e-020 -19.362 -19.400 -0.037 (0) CaH[14C][18O]O2+ 4.341e-020 3.982e-020 -19.362 -19.400 -0.037 (0) CaH[14C]O[18O]O+ 4.341e-020 3.982e-020 -19.362 -19.400 -0.037 (0) Ca[14C]O2[18O] 7.139e-021 7.151e-021 -20.146 -20.146 0.001 (0) H[14C][18O]O[18O]- 4.101e-021 3.752e-021 -20.387 -20.426 -0.039 (0) H[14C]O[18O]2- 4.101e-021 3.752e-021 -20.387 -20.426 -0.039 (0) H[14C][18O]2O- 4.101e-021 3.752e-021 -20.387 -20.426 -0.039 (0) [14C]O2[18O]-2 3.662e-021 2.566e-021 -20.436 -20.591 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.614e-016 O[18O] 1.611e-016 1.613e-016 -15.793 -15.792 0.001 (0) [18O]2 1.607e-019 1.609e-019 -18.794 -18.793 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.08 -125.94 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.56 -21.07 -1.50 [14C][18O]2 [14C]H4(g) -133.79 -136.65 -2.86 [14C]H4 [14C]O2(g) -14.20 -15.67 -1.47 [14C]O2 [14C]O[18O](g) -16.58 -18.37 -1.79 [14C]O[18O] [18O]2(g) -16.50 -18.79 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.73 -12.57 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.88 -7.17 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.67 -4.47 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.56 -9.87 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.13 -123.99 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.34 -39.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.50 -13.39 -2.89 O2 O[18O](g) -13.20 -16.09 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 27. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 26. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.0000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.49e-011 Ca[14C]O3(s) 9.96e-017 9.96e-017 1.99e-013 Ca[14C]O2[18O](s) 6.13e-019 6.13e-019 1.23e-015 Ca[14C]O[18O]2(s) 1.26e-021 1.26e-021 2.52e-018 Ca[14C][18O]3(s) 8.61e-025 8.60e-025 1.72e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9934 permil R(13C) 1.11245e-002 -4.9838 permil R(14C) 2.01194e-013 17.11 pmc R(18O) H2O(l) 1.99518e-003 -4.995 permil R(18O) OH- 1.92122e-003 -41.882 permil R(18O) H3O+ 2.04132e-003 18.013 permil R(18O) O2(aq) 1.99518e-003 -4.995 permil R(13C) CO2(aq) 1.10449e-002 -12.105 permil R(14C) CO2(aq) 1.98323e-013 16.866 pmc R(18O) CO2(aq) 2.07915e-003 36.879 permil R(18O) HCO3- 1.99518e-003 -4.995 permil R(13C) HCO3- 1.11410e-002 -3.5101 permil R(14C) HCO3- 2.01788e-013 17.161 pmc R(18O) CO3-2 1.99518e-003 -4.995 permil R(13C) CO3-2 1.11250e-002 -4.9402 permil R(14C) CO3-2 2.01210e-013 17.111 pmc R(18O) Calcite 2.05263e-003 23.651 permil R(13C) Calcite 1.11630e-002 -1.5364 permil R(14C) Calcite 2.02589e-013 17.229 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2761e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.647e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.497e-005 6.478e-005 [14C] 1.175e-015 1.172e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.199 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.023e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.106 -124.106 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.972e-040 H2 2.986e-040 2.991e-040 -39.525 -39.524 0.001 (0) O(0) 9.303e-014 O2 4.633e-014 4.641e-014 -13.334 -13.333 0.001 (0) O[18O] 1.849e-016 1.852e-016 -15.733 -15.732 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.063 -126.063 0.001 (0) [13C](4) 6.497e-005 H[13C]O3- 5.240e-005 4.794e-005 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) H[13C][18O]O2- 1.046e-007 9.565e-008 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-007 9.565e-008 -6.981 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-007 9.565e-008 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.574e-008 4.581e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.809 -136.808 0.001 (0) [14C](4) 1.175e-015 H[14C]O3- 9.491e-016 8.683e-016 -15.023 -15.061 -0.039 (0) [14C]O2 1.975e-016 1.978e-016 -15.704 -15.704 0.001 (0) CaH[14C]O3+ 2.004e-017 1.839e-017 -16.698 -16.736 -0.037 (0) H[14C][18O]O2- 1.894e-018 1.732e-018 -17.723 -17.761 -0.039 (0) H[14C]O[18O]O- 1.894e-018 1.732e-018 -17.723 -17.761 -0.039 (0) H[14C]O2[18O]- 1.894e-018 1.732e-018 -17.723 -17.761 -0.039 (0) Ca[14C]O3 1.099e-018 1.101e-018 -17.959 -17.958 0.001 (0) [14C]O[18O] 8.212e-019 8.226e-019 -18.086 -18.085 0.001 (0) [14C]O3-2 5.636e-019 3.949e-019 -18.249 -18.404 -0.155 (0) CaH[14C]O2[18O]+ 3.999e-020 3.668e-020 -19.398 -19.436 -0.037 (0) CaH[14C][18O]O2+ 3.999e-020 3.668e-020 -19.398 -19.436 -0.037 (0) CaH[14C]O[18O]O+ 3.999e-020 3.668e-020 -19.398 -19.436 -0.037 (0) Ca[14C]O2[18O] 6.577e-021 6.587e-021 -20.182 -20.181 0.001 (0) H[14C]O[18O]2- 3.778e-021 3.457e-021 -20.423 -20.461 -0.039 (0) H[14C][18O]2O- 3.778e-021 3.457e-021 -20.423 -20.461 -0.039 (0) H[14C][18O]O[18O]- 3.778e-021 3.457e-021 -20.423 -20.461 -0.039 (0) [14C]O2[18O]-2 3.374e-021 2.363e-021 -20.472 -20.626 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.852e-016 O[18O] 1.849e-016 1.852e-016 -15.733 -15.732 0.001 (0) [18O]2 1.844e-019 1.847e-019 -18.734 -18.733 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.20 -126.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.60 -21.10 -1.50 [14C][18O]2 [14C]H4(g) -133.95 -136.81 -2.86 [14C]H4 [14C]O2(g) -14.24 -15.70 -1.47 [14C]O2 [14C]O[18O](g) -16.62 -18.40 -1.79 [14C]O[18O] [18O]2(g) -16.44 -18.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.76 -12.61 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.91 -7.21 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.70 -4.51 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.60 -9.91 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.25 -124.11 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.37 -39.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.44 -13.33 -2.89 O2 O[18O](g) -13.14 -16.03 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 28. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 27. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.0500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.49e-011 Ca[14C]O3(s) 9.17e-017 9.17e-017 1.83e-013 Ca[14C]O2[18O](s) 5.65e-019 5.65e-019 1.13e-015 Ca[14C]O[18O]2(s) 1.16e-021 1.16e-021 2.32e-018 Ca[14C][18O]3(s) 7.93e-025 7.92e-025 1.59e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9933 permil R(13C) 1.11276e-002 -4.7014 permil R(14C) 1.85346e-013 15.762 pmc R(18O) H2O(l) 1.99518e-003 -4.9948 permil R(18O) OH- 1.92122e-003 -41.882 permil R(18O) H3O+ 2.04132e-003 18.013 permil R(18O) O2(aq) 1.99518e-003 -4.9948 permil R(13C) CO2(aq) 1.10480e-002 -11.824 permil R(14C) CO2(aq) 1.82701e-013 15.537 pmc R(18O) CO2(aq) 2.07915e-003 36.879 permil R(18O) HCO3- 1.99518e-003 -4.9948 permil R(13C) HCO3- 1.11441e-002 -3.2274 permil R(14C) HCO3- 1.85894e-013 15.809 pmc R(18O) CO3-2 1.99518e-003 -4.9948 permil R(13C) CO3-2 1.11281e-002 -4.6578 permil R(14C) CO3-2 1.85360e-013 15.763 pmc R(18O) Calcite 2.05263e-003 23.651 permil R(13C) Calcite 1.11662e-002 -1.2531 permil R(14C) Calcite 1.86631e-013 15.871 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2453e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.714e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.499e-005 6.480e-005 [14C] 1.082e-015 1.079e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.204 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.027e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.145 -124.144 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.842e-040 H2 2.921e-040 2.926e-040 -39.534 -39.534 0.001 (0) O(0) 9.724e-014 O2 4.843e-014 4.850e-014 -13.315 -13.314 0.001 (0) O[18O] 1.932e-016 1.936e-016 -15.714 -15.713 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.102 -126.101 0.001 (0) [13C](4) 6.499e-005 H[13C]O3- 5.242e-005 4.796e-005 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) H[13C]O[18O]O- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.575e-008 4.582e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.117e-008 2.184e-008 -7.506 -7.661 -0.155 (0) CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) H[13C][18O]2O- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.883 -136.882 0.001 (0) [14C](4) 1.082e-015 H[14C]O3- 8.744e-016 7.999e-016 -15.058 -15.097 -0.039 (0) [14C]O2 1.819e-016 1.822e-016 -15.740 -15.739 0.001 (0) CaH[14C]O3+ 1.846e-017 1.694e-017 -16.734 -16.771 -0.037 (0) H[14C][18O]O2- 1.745e-018 1.596e-018 -17.758 -17.797 -0.039 (0) H[14C]O[18O]O- 1.745e-018 1.596e-018 -17.758 -17.797 -0.039 (0) H[14C]O2[18O]- 1.745e-018 1.596e-018 -17.758 -17.797 -0.039 (0) Ca[14C]O3 1.012e-018 1.014e-018 -17.995 -17.994 0.001 (0) [14C]O[18O] 7.565e-019 7.578e-019 -18.121 -18.120 0.001 (0) [14C]O3-2 5.192e-019 3.638e-019 -18.285 -18.439 -0.155 (0) CaH[14C]O2[18O]+ 3.684e-020 3.379e-020 -19.434 -19.471 -0.037 (0) CaH[14C][18O]O2+ 3.684e-020 3.379e-020 -19.434 -19.471 -0.037 (0) CaH[14C]O[18O]O+ 3.684e-020 3.379e-020 -19.434 -19.471 -0.037 (0) Ca[14C]O2[18O] 6.059e-021 6.068e-021 -20.218 -20.217 0.001 (0) H[14C][18O]2O- 3.481e-021 3.184e-021 -20.458 -20.497 -0.039 (0) H[14C][18O]O[18O]- 3.481e-021 3.184e-021 -20.458 -20.497 -0.039 (0) H[14C]O[18O]2- 3.481e-021 3.184e-021 -20.458 -20.497 -0.039 (0) [14C]O2[18O]-2 3.108e-021 2.177e-021 -20.508 -20.662 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.936e-016 O[18O] 1.932e-016 1.936e-016 -15.714 -15.713 0.001 (0) [18O]2 1.928e-019 1.931e-019 -18.715 -18.714 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.24 -126.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 [14C]H4(g) -134.02 -136.88 -2.86 [14C]H4 [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] [18O]2(g) -16.42 -18.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.80 -12.64 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.95 -7.24 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.74 -4.54 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.63 -9.94 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.28 -124.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.38 -39.53 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.42 -13.31 -2.89 O2 O[18O](g) -13.12 -16.01 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 29. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 28. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.1000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.49e-011 Ca[14C]O3(s) 8.45e-017 8.45e-017 1.69e-013 Ca[14C]O2[18O](s) 5.20e-019 5.20e-019 1.04e-015 Ca[14C]O[18O]2(s) 1.07e-021 1.07e-021 2.14e-018 Ca[14C][18O]3(s) 7.31e-025 7.30e-025 1.46e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9932 permil R(13C) 1.11305e-002 -4.4413 permil R(14C) 1.70747e-013 14.521 pmc R(18O) H2O(l) 1.99518e-003 -4.9947 permil R(18O) OH- 1.92122e-003 -41.882 permil R(18O) H3O+ 2.04132e-003 18.013 permil R(18O) O2(aq) 1.99518e-003 -4.9947 permil R(13C) CO2(aq) 1.10509e-002 -11.566 permil R(14C) CO2(aq) 1.68310e-013 14.313 pmc R(18O) CO2(aq) 2.07915e-003 36.879 permil R(18O) HCO3- 1.99518e-003 -4.9947 permil R(13C) HCO3- 1.11470e-002 -2.9668 permil R(14C) HCO3- 1.71251e-013 14.564 pmc R(18O) CO3-2 1.99518e-003 -4.9947 permil R(13C) CO3-2 1.11310e-002 -4.3976 permil R(14C) CO3-2 1.70760e-013 14.522 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11691e-002 -0.99203 permil R(14C) Calcite 1.71930e-013 14.621 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2452e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5965e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.500e-005 6.481e-005 [14C] 9.972e-016 9.942e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.211 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.027e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.203 -124.202 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.649e-040 H2 2.825e-040 2.829e-040 -39.549 -39.548 0.001 (0) O(0) 1.040e-013 O2 5.178e-014 5.186e-014 -13.286 -13.285 0.001 (0) O[18O] 2.066e-016 2.070e-016 -15.685 -15.684 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.160 -126.159 0.001 (0) [13C](4) 6.500e-005 H[13C]O3- 5.243e-005 4.797e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.576e-008 4.584e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.118e-008 2.184e-008 -7.506 -7.661 -0.155 (0) CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.977 -136.976 0.001 (0) [14C](4) 9.972e-016 H[14C]O3- 8.055e-016 7.369e-016 -15.094 -15.133 -0.039 (0) [14C]O2 1.676e-016 1.679e-016 -15.776 -15.775 0.001 (0) CaH[14C]O3+ 1.701e-017 1.560e-017 -16.769 -16.807 -0.037 (0) H[14C][18O]O2- 1.607e-018 1.470e-018 -17.794 -17.833 -0.039 (0) H[14C]O[18O]O- 1.607e-018 1.470e-018 -17.794 -17.833 -0.039 (0) H[14C]O2[18O]- 1.607e-018 1.470e-018 -17.794 -17.833 -0.039 (0) Ca[14C]O3 9.325e-019 9.340e-019 -18.030 -18.030 0.001 (0) [14C]O[18O] 6.970e-019 6.981e-019 -18.157 -18.156 0.001 (0) [14C]O3-2 4.783e-019 3.351e-019 -18.320 -18.475 -0.155 (0) CaH[14C]O2[18O]+ 3.394e-020 3.113e-020 -19.469 -19.507 -0.037 (0) CaH[14C][18O]O2+ 3.394e-020 3.113e-020 -19.469 -19.507 -0.037 (0) CaH[14C]O[18O]O+ 3.394e-020 3.113e-020 -19.469 -19.507 -0.037 (0) Ca[14C]O2[18O] 5.581e-021 5.590e-021 -20.253 -20.253 0.001 (0) H[14C][18O]O[18O]- 3.206e-021 2.934e-021 -20.494 -20.533 -0.039 (0) H[14C]O[18O]2- 3.206e-021 2.934e-021 -20.494 -20.533 -0.039 (0) H[14C][18O]2O- 3.206e-021 2.934e-021 -20.494 -20.533 -0.039 (0) [14C]O2[18O]-2 2.863e-021 2.006e-021 -20.543 -20.698 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.070e-016 O[18O] 2.066e-016 2.070e-016 -15.685 -15.684 0.001 (0) [18O]2 2.061e-019 2.065e-019 -18.686 -18.685 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.30 -126.16 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 [14C]H4(g) -134.12 -136.98 -2.86 [14C]H4 [14C]O2(g) -14.31 -15.77 -1.47 [14C]O2 [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] [18O]2(g) -16.39 -18.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.84 -12.68 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.98 -7.28 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.77 -4.58 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.67 -9.98 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.34 -124.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.40 -39.55 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.39 -13.29 -2.89 O2 O[18O](g) -13.09 -15.99 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 30. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 29. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.1500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 Ca[14C]O3(s) 7.78e-017 7.78e-017 1.56e-013 Ca[14C]O2[18O](s) 4.79e-019 4.79e-019 9.59e-016 Ca[14C]O[18O]2(s) 9.84e-022 9.84e-022 1.97e-018 Ca[14C][18O]3(s) 6.73e-025 6.72e-025 1.35e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.993 permil R(13C) 1.11332e-002 -4.2015 permil R(14C) 1.57297e-013 13.377 pmc R(18O) H2O(l) 1.99518e-003 -4.9945 permil R(18O) OH- 1.92122e-003 -41.882 permil R(18O) H3O+ 2.04132e-003 18.013 permil R(18O) O2(aq) 1.99518e-003 -4.9945 permil R(13C) CO2(aq) 1.10536e-002 -11.328 permil R(14C) CO2(aq) 1.55052e-013 13.186 pmc R(18O) CO2(aq) 2.07915e-003 36.879 permil R(18O) HCO3- 1.99518e-003 -4.9945 permil R(13C) HCO3- 1.11497e-002 -2.7267 permil R(14C) HCO3- 1.57761e-013 13.416 pmc R(18O) CO3-2 1.99518e-003 -4.9945 permil R(13C) CO3-2 1.11337e-002 -4.1579 permil R(14C) CO3-2 1.57309e-013 13.378 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11718e-002 -0.75146 permil R(14C) Calcite 1.58387e-013 13.47 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2784e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7863e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.502e-005 6.483e-005 [14C] 9.186e-016 9.159e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.207 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.040e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.169 -124.168 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.761e-040 H2 2.880e-040 2.885e-040 -39.541 -39.540 0.001 (0) O(0) 9.999e-014 O2 4.979e-014 4.988e-014 -13.303 -13.302 0.001 (0) O[18O] 1.987e-016 1.990e-016 -15.702 -15.701 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.126 -126.125 0.001 (0) [13C](4) 6.502e-005 H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) H[13C][18O]O2- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.979 -136.978 0.001 (0) [14C](4) 9.186e-016 H[14C]O3- 7.420e-016 6.789e-016 -15.130 -15.168 -0.039 (0) [14C]O2 1.544e-016 1.547e-016 -15.811 -15.811 0.001 (0) CaH[14C]O3+ 1.567e-017 1.437e-017 -16.805 -16.842 -0.037 (0) H[14C][18O]O2- 1.481e-018 1.354e-018 -17.830 -17.868 -0.039 (0) H[14C]O[18O]O- 1.481e-018 1.354e-018 -17.830 -17.868 -0.039 (0) H[14C]O2[18O]- 1.481e-018 1.354e-018 -17.830 -17.868 -0.039 (0) Ca[14C]O3 8.590e-019 8.604e-019 -18.066 -18.065 0.001 (0) [14C]O[18O] 6.421e-019 6.431e-019 -18.192 -18.192 0.001 (0) [14C]O3-2 4.407e-019 3.087e-019 -18.356 -18.510 -0.155 (0) CaH[14C]O2[18O]+ 3.126e-020 2.868e-020 -19.505 -19.542 -0.037 (0) CaH[14C][18O]O2+ 3.126e-020 2.868e-020 -19.505 -19.542 -0.037 (0) CaH[14C]O[18O]O+ 3.126e-020 2.868e-020 -19.505 -19.542 -0.037 (0) Ca[14C]O2[18O] 5.142e-021 5.150e-021 -20.289 -20.288 0.001 (0) H[14C]O[18O]2- 2.954e-021 2.702e-021 -20.530 -20.568 -0.039 (0) H[14C][18O]2O- 2.954e-021 2.702e-021 -20.530 -20.568 -0.039 (0) H[14C][18O]O[18O]- 2.954e-021 2.702e-021 -20.530 -20.568 -0.039 (0) [14C]O2[18O]-2 2.638e-021 1.848e-021 -20.579 -20.733 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.991e-016 O[18O] 1.987e-016 1.990e-016 -15.702 -15.701 0.001 (0) [18O]2 1.982e-019 1.985e-019 -18.703 -18.702 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.26 -126.12 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 [14C]H4(g) -134.12 -136.98 -2.86 [14C]H4 [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] [18O]2(g) -16.41 -18.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.87 -12.72 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.02 -7.32 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.81 -4.62 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.71 -10.02 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.31 -124.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.39 -39.54 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.41 -13.30 -2.89 O2 O[18O](g) -13.11 -16.00 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 31. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 30. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.2000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 Ca[14C]O3(s) 7.17e-017 7.17e-017 1.43e-013 Ca[14C]O2[18O](s) 4.42e-019 4.42e-019 8.83e-016 Ca[14C]O[18O]2(s) 9.06e-022 9.06e-022 1.81e-018 Ca[14C][18O]3(s) 6.20e-025 6.19e-025 1.24e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9929 permil R(13C) 1.11357e-002 -3.9806 permil R(14C) 1.44907e-013 12.323 pmc R(18O) H2O(l) 1.99519e-003 -4.9944 permil R(18O) OH- 1.92122e-003 -41.882 permil R(18O) H3O+ 2.04132e-003 18.013 permil R(18O) O2(aq) 1.99519e-003 -4.9944 permil R(13C) CO2(aq) 1.10560e-002 -11.109 permil R(14C) CO2(aq) 1.42838e-013 12.147 pmc R(18O) CO2(aq) 2.07915e-003 36.879 permil R(18O) HCO3- 1.99519e-003 -4.9944 permil R(13C) HCO3- 1.11522e-002 -2.5055 permil R(14C) HCO3- 1.45335e-013 12.36 pmc R(18O) CO3-2 1.99519e-003 -4.9944 permil R(13C) CO3-2 1.11362e-002 -3.937 permil R(14C) CO3-2 1.44918e-013 12.324 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11743e-002 -0.52978 permil R(14C) Calcite 1.45911e-013 12.409 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2761e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5696e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.503e-005 6.484e-005 [14C] 8.462e-016 8.438e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.218 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.041e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.254 -124.253 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.487e-040 H2 2.743e-040 2.748e-040 -39.562 -39.561 0.001 (0) O(0) 1.102e-013 O2 5.489e-014 5.498e-014 -13.261 -13.260 0.001 (0) O[18O] 2.190e-016 2.194e-016 -15.659 -15.659 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.210 -126.209 0.001 (0) [13C](4) 6.503e-005 H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) H[13C]O[18O]O- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-008 4.586e-008 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.099 -137.098 0.001 (0) [14C](4) 8.462e-016 H[14C]O3- 6.836e-016 6.254e-016 -15.165 -15.204 -0.039 (0) [14C]O2 1.422e-016 1.425e-016 -15.847 -15.846 0.001 (0) CaH[14C]O3+ 1.444e-017 1.324e-017 -16.841 -16.878 -0.037 (0) H[14C][18O]O2- 1.364e-018 1.248e-018 -17.865 -17.904 -0.039 (0) H[14C]O[18O]O- 1.364e-018 1.248e-018 -17.865 -17.904 -0.039 (0) H[14C]O2[18O]- 1.364e-018 1.248e-018 -17.865 -17.904 -0.039 (0) Ca[14C]O3 7.913e-019 7.926e-019 -18.102 -18.101 0.001 (0) [14C]O[18O] 5.915e-019 5.925e-019 -18.228 -18.227 0.001 (0) [14C]O3-2 4.059e-019 2.844e-019 -18.392 -18.546 -0.155 (0) CaH[14C]O2[18O]+ 2.880e-020 2.642e-020 -19.541 -19.578 -0.037 (0) CaH[14C][18O]O2+ 2.880e-020 2.642e-020 -19.541 -19.578 -0.037 (0) CaH[14C]O[18O]O+ 2.880e-020 2.642e-020 -19.541 -19.578 -0.037 (0) Ca[14C]O2[18O] 4.737e-021 4.744e-021 -20.325 -20.324 0.001 (0) H[14C][18O]2O- 2.721e-021 2.490e-021 -20.565 -20.604 -0.039 (0) H[14C][18O]O[18O]- 2.721e-021 2.490e-021 -20.565 -20.604 -0.039 (0) H[14C]O[18O]2- 2.721e-021 2.490e-021 -20.565 -20.604 -0.039 (0) [14C]O2[18O]-2 2.430e-021 1.702e-021 -20.614 -20.769 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.195e-016 O[18O] 2.190e-016 2.194e-016 -15.659 -15.659 0.001 (0) [18O]2 2.185e-019 2.189e-019 -18.661 -18.660 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.35 -126.21 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.74 -21.25 -1.50 [14C][18O]2 [14C]H4(g) -134.24 -137.10 -2.86 [14C]H4 [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] [18O]2(g) -16.37 -18.66 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.91 -12.75 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.05 -7.35 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.84 -4.65 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.74 -10.05 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.39 -124.25 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.41 -39.56 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.37 -13.26 -2.89 O2 O[18O](g) -13.07 -15.96 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 32. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 31. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.2500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 Ca[14C]O3(s) 6.61e-017 6.61e-017 1.32e-013 Ca[14C]O2[18O](s) 4.07e-019 4.07e-019 8.14e-016 Ca[14C]O[18O]2(s) 8.35e-022 8.35e-022 1.67e-018 Ca[14C][18O]3(s) 5.71e-025 5.70e-025 1.14e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9927 permil R(13C) 1.11380e-002 -3.777 permil R(14C) 1.33492e-013 11.352 pmc R(18O) H2O(l) 1.99519e-003 -4.9943 permil R(18O) OH- 1.92122e-003 -41.881 permil R(18O) H3O+ 2.04132e-003 18.014 permil R(18O) O2(aq) 1.99519e-003 -4.9943 permil R(13C) CO2(aq) 1.10583e-002 -10.907 permil R(14C) CO2(aq) 1.31587e-013 11.19 pmc R(18O) CO2(aq) 2.07915e-003 36.88 permil R(18O) HCO3- 1.99519e-003 -4.9943 permil R(13C) HCO3- 1.11545e-002 -2.3016 permil R(14C) HCO3- 1.33887e-013 11.386 pmc R(18O) CO3-2 1.99519e-003 -4.9943 permil R(13C) CO3-2 1.11385e-002 -3.7334 permil R(14C) CO3-2 1.33503e-013 11.353 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11766e-002 -0.3255 permil R(14C) Calcite 1.34417e-013 11.431 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2401e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.4952e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.505e-005 6.486e-005 [14C] 7.796e-016 7.773e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.208 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.047e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.173 -124.172 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.748e-040 H2 2.874e-040 2.879e-040 -39.542 -39.541 0.001 (0) O(0) 1.004e-013 O2 5.002e-014 5.010e-014 -13.301 -13.300 0.001 (0) O[18O] 1.996e-016 1.999e-016 -15.700 -15.699 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.129 -126.129 0.001 (0) [13C](4) 6.505e-005 H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.339 0.001 (0) [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.054 -137.053 0.001 (0) [14C](4) 7.796e-016 H[14C]O3- 6.297e-016 5.761e-016 -15.201 -15.239 -0.039 (0) [14C]O2 1.310e-016 1.313e-016 -15.883 -15.882 0.001 (0) CaH[14C]O3+ 1.330e-017 1.220e-017 -16.876 -16.914 -0.037 (0) H[14C][18O]O2- 1.256e-018 1.149e-018 -17.901 -17.939 -0.039 (0) H[14C]O[18O]O- 1.256e-018 1.149e-018 -17.901 -17.939 -0.039 (0) H[14C]O2[18O]- 1.256e-018 1.149e-018 -17.901 -17.939 -0.039 (0) Ca[14C]O3 7.290e-019 7.302e-019 -18.137 -18.137 0.001 (0) [14C]O[18O] 5.449e-019 5.458e-019 -18.264 -18.263 0.001 (0) [14C]O3-2 3.740e-019 2.620e-019 -18.427 -18.582 -0.155 (0) CaH[14C]O2[18O]+ 2.653e-020 2.434e-020 -19.576 -19.614 -0.037 (0) CaH[14C][18O]O2+ 2.653e-020 2.434e-020 -19.576 -19.614 -0.037 (0) CaH[14C]O[18O]O+ 2.653e-020 2.434e-020 -19.576 -19.614 -0.037 (0) Ca[14C]O2[18O] 4.364e-021 4.371e-021 -20.360 -20.359 0.001 (0) H[14C][18O]O[18O]- 2.507e-021 2.293e-021 -20.601 -20.640 -0.039 (0) H[14C]O[18O]2- 2.507e-021 2.293e-021 -20.601 -20.640 -0.039 (0) H[14C][18O]2O- 2.507e-021 2.293e-021 -20.601 -20.640 -0.039 (0) [14C]O2[18O]-2 2.238e-021 1.568e-021 -20.650 -20.805 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.000e-016 O[18O] 1.996e-016 1.999e-016 -15.700 -15.699 0.001 (0) [18O]2 1.991e-019 1.994e-019 -18.701 -18.700 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.27 -126.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 [14C]H4(g) -134.19 -137.05 -2.86 [14C]H4 [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] [18O]2(g) -16.41 -18.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.94 -12.79 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.09 -7.39 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.88 -4.69 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.31 -124.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.39 -39.54 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.41 -13.30 -2.89 O2 O[18O](g) -13.11 -16.00 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 33. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 32. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.3000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 Ca[14C]O3(s) 6.09e-017 6.09e-017 1.22e-013 Ca[14C]O2[18O](s) 3.75e-019 3.75e-019 7.49e-016 Ca[14C]O[18O]2(s) 7.69e-022 7.69e-022 1.54e-018 Ca[14C][18O]3(s) 5.26e-025 5.25e-025 1.05e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9926 permil R(13C) 1.11401e-002 -3.5895 permil R(14C) 1.22977e-013 10.458 pmc R(18O) H2O(l) 1.99519e-003 -4.9941 permil R(18O) OH- 1.92122e-003 -41.881 permil R(18O) H3O+ 2.04132e-003 18.014 permil R(18O) O2(aq) 1.99519e-003 -4.9941 permil R(13C) CO2(aq) 1.10603e-002 -10.72 permil R(14C) CO2(aq) 1.21222e-013 10.309 pmc R(18O) CO2(aq) 2.07915e-003 36.88 permil R(18O) HCO3- 1.99519e-003 -4.9941 permil R(13C) HCO3- 1.11566e-002 -2.1137 permil R(14C) HCO3- 1.23340e-013 10.489 pmc R(18O) CO3-2 1.99519e-003 -4.9941 permil R(13C) CO3-2 1.11406e-002 -3.5458 permil R(14C) CO3-2 1.22986e-013 10.459 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11787e-002 -0.13726 permil R(14C) Calcite 1.23829e-013 10.531 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2378e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6852e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.506e-005 6.487e-005 [14C] 7.182e-016 7.161e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.208 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.051e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.176 -124.175 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.740e-040 H2 2.870e-040 2.874e-040 -39.542 -39.541 0.001 (0) O(0) 1.007e-013 O2 5.017e-014 5.025e-014 -13.300 -13.299 0.001 (0) O[18O] 2.002e-016 2.005e-016 -15.699 -15.698 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.132 -126.131 0.001 (0) [13C](4) 6.506e-005 H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.092 -137.091 0.001 (0) [14C](4) 7.182e-016 H[14C]O3- 5.801e-016 5.307e-016 -15.236 -15.275 -0.039 (0) [14C]O2 1.207e-016 1.209e-016 -15.918 -15.918 0.001 (0) CaH[14C]O3+ 1.225e-017 1.124e-017 -16.912 -16.949 -0.037 (0) H[14C][18O]O2- 1.157e-018 1.059e-018 -17.936 -17.975 -0.039 (0) H[14C]O[18O]O- 1.157e-018 1.059e-018 -17.936 -17.975 -0.039 (0) H[14C]O2[18O]- 1.157e-018 1.059e-018 -17.936 -17.975 -0.039 (0) Ca[14C]O3 6.716e-019 6.727e-019 -18.173 -18.172 0.001 (0) [14C]O[18O] 5.020e-019 5.028e-019 -18.299 -18.299 0.001 (0) [14C]O3-2 3.445e-019 2.413e-019 -18.463 -18.617 -0.155 (0) CaH[14C]O2[18O]+ 2.444e-020 2.242e-020 -19.612 -19.649 -0.037 (0) CaH[14C][18O]O2+ 2.444e-020 2.242e-020 -19.612 -19.649 -0.037 (0) CaH[14C]O[18O]O+ 2.444e-020 2.242e-020 -19.612 -19.649 -0.037 (0) Ca[14C]O2[18O] 4.020e-021 4.026e-021 -20.396 -20.395 0.001 (0) H[14C]O[18O]2- 2.309e-021 2.113e-021 -20.637 -20.675 -0.039 (0) H[14C][18O]2O- 2.309e-021 2.113e-021 -20.637 -20.675 -0.039 (0) H[14C][18O]O[18O]- 2.309e-021 2.113e-021 -20.637 -20.675 -0.039 (0) [14C]O2[18O]-2 2.062e-021 1.445e-021 -20.686 -20.840 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.006e-016 O[18O] 2.002e-016 2.005e-016 -15.699 -15.698 0.001 (0) [18O]2 1.997e-019 2.000e-019 -18.700 -18.699 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.27 -126.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] [18O]2(g) -16.41 -18.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.98 -12.82 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.13 -7.42 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.91 -4.72 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.81 -10.12 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.31 -124.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.39 -39.54 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.41 -13.30 -2.89 O2 O[18O](g) -13.11 -16.00 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 34. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 33. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.3500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 Ca[14C]O3(s) 5.61e-017 5.61e-017 1.12e-013 Ca[14C]O2[18O](s) 3.45e-019 3.45e-019 6.90e-016 Ca[14C]O[18O]2(s) 7.09e-022 7.09e-022 1.42e-018 Ca[14C][18O]3(s) 4.85e-025 4.84e-025 9.70e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9925 permil R(13C) 1.11420e-002 -3.4166 permil R(14C) 1.13290e-013 9.6344 pmc R(18O) H2O(l) 1.99519e-003 -4.994 permil R(18O) OH- 1.92122e-003 -41.881 permil R(18O) H3O+ 2.04132e-003 18.014 permil R(18O) O2(aq) 1.99519e-003 -4.994 permil R(13C) CO2(aq) 1.10623e-002 -10.549 permil R(14C) CO2(aq) 1.11673e-013 9.4969 pmc R(18O) CO2(aq) 2.07915e-003 36.88 permil R(18O) HCO3- 1.99519e-003 -4.994 permil R(13C) HCO3- 1.11585e-002 -1.9406 permil R(14C) HCO3- 1.13625e-013 9.6629 pmc R(18O) CO3-2 1.99519e-003 -4.994 permil R(13C) CO3-2 1.11425e-002 -3.3729 permil R(14C) CO3-2 1.13299e-013 9.6352 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11806e-002 0.036198 permil R(14C) Calcite 1.14075e-013 9.7012 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2343e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.67e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.507e-005 6.488e-005 [14C] 6.616e-016 6.597e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.180 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.057e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.950 -123.949 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.537e-040 H2 3.268e-040 3.274e-040 -39.486 -39.485 0.001 (0) O(0) 7.765e-014 O2 3.867e-014 3.874e-014 -13.413 -13.412 0.001 (0) O[18O] 1.543e-016 1.546e-016 -15.812 -15.811 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.906 -125.905 0.001 (0) [13C](4) 6.507e-005 H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.902 -136.901 0.001 (0) [14C](4) 6.616e-016 H[14C]O3- 5.344e-016 4.889e-016 -15.272 -15.311 -0.039 (0) [14C]O2 1.112e-016 1.114e-016 -15.954 -15.953 0.001 (0) CaH[14C]O3+ 1.129e-017 1.035e-017 -16.947 -16.985 -0.037 (0) H[14C][18O]O2- 1.066e-018 9.755e-019 -17.972 -18.011 -0.039 (0) H[14C]O[18O]O- 1.066e-018 9.755e-019 -17.972 -18.011 -0.039 (0) H[14C]O2[18O]- 1.066e-018 9.755e-019 -17.972 -18.011 -0.039 (0) Ca[14C]O3 6.187e-019 6.197e-019 -18.209 -18.208 0.001 (0) [14C]O[18O] 4.624e-019 4.632e-019 -18.335 -18.334 0.001 (0) [14C]O3-2 3.174e-019 2.223e-019 -18.498 -18.653 -0.155 (0) CaH[14C]O2[18O]+ 2.252e-020 2.066e-020 -19.647 -19.685 -0.037 (0) CaH[14C][18O]O2+ 2.252e-020 2.066e-020 -19.647 -19.685 -0.037 (0) CaH[14C]O[18O]O+ 2.252e-020 2.066e-020 -19.647 -19.685 -0.037 (0) Ca[14C]O2[18O] 3.703e-021 3.709e-021 -20.431 -20.431 0.001 (0) H[14C][18O]2O- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) H[14C][18O]O[18O]- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) H[14C]O[18O]2- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) [14C]O2[18O]-2 1.900e-021 1.331e-021 -20.721 -20.876 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.546e-016 O[18O] 1.543e-016 1.546e-016 -15.812 -15.811 0.001 (0) [18O]2 1.539e-019 1.542e-019 -18.813 -18.812 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.04 -125.90 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 [14C]H4(g) -134.04 -136.90 -2.86 [14C]H4 [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] [18O]2(g) -16.52 -18.81 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.09 -123.95 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.33 -39.48 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.52 -13.41 -2.89 O2 O[18O](g) -13.22 -16.11 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 35. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 34. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.4000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 Ca[14C]O3(s) 5.16e-017 5.16e-017 1.03e-013 Ca[14C]O2[18O](s) 3.18e-019 3.18e-019 6.36e-016 Ca[14C]O[18O]2(s) 6.53e-022 6.53e-022 1.31e-018 Ca[14C][18O]3(s) 4.47e-025 4.46e-025 8.93e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9923 permil R(13C) 1.11438e-002 -3.2573 permil R(14C) 1.04366e-013 8.8755 pmc R(18O) H2O(l) 1.99519e-003 -4.9939 permil R(18O) OH- 1.92122e-003 -41.881 permil R(18O) H3O+ 2.04132e-003 18.014 permil R(18O) O2(aq) 1.99519e-003 -4.9939 permil R(13C) CO2(aq) 1.10640e-002 -10.391 permil R(14C) CO2(aq) 1.02877e-013 8.7488 pmc R(18O) CO2(aq) 2.07915e-003 36.88 permil R(18O) HCO3- 1.99519e-003 -4.9939 permil R(13C) HCO3- 1.11603e-002 -1.7811 permil R(14C) HCO3- 1.04674e-013 8.9017 pmc R(18O) CO3-2 1.99519e-003 -4.9939 permil R(13C) CO3-2 1.11443e-002 -3.2136 permil R(14C) CO3-2 1.04374e-013 8.8762 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11824e-002 0.19604 permil R(14C) Calcite 1.05089e-013 8.937 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2616e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6133e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.508e-005 6.489e-005 [14C] 6.095e-016 6.077e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.183 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.077e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 35 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.976 -123.975 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.439e-040 H2 3.220e-040 3.225e-040 -39.492 -39.491 0.001 (0) O(0) 8.003e-014 O2 3.986e-014 3.992e-014 -13.399 -13.399 0.001 (0) O[18O] 1.590e-016 1.593e-016 -15.798 -15.798 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.932 -125.931 0.001 (0) [13C](4) 6.508e-005 H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.963 -136.963 0.001 (0) [14C](4) 6.095e-016 H[14C]O3- 4.923e-016 4.504e-016 -15.308 -15.346 -0.039 (0) [14C]O2 1.024e-016 1.026e-016 -15.990 -15.989 0.001 (0) CaH[14C]O3+ 1.040e-017 9.537e-018 -16.983 -17.021 -0.037 (0) H[14C][18O]O2- 9.823e-019 8.987e-019 -18.008 -18.046 -0.039 (0) H[14C]O[18O]O- 9.823e-019 8.987e-019 -18.008 -18.046 -0.039 (0) H[14C]O2[18O]- 9.823e-019 8.987e-019 -18.008 -18.046 -0.039 (0) Ca[14C]O3 5.699e-019 5.709e-019 -18.244 -18.243 0.001 (0) [14C]O[18O] 4.260e-019 4.267e-019 -18.371 -18.370 0.001 (0) [14C]O3-2 2.924e-019 2.048e-019 -18.534 -18.689 -0.155 (0) CaH[14C]O2[18O]+ 2.074e-020 1.903e-020 -19.683 -19.721 -0.037 (0) CaH[14C][18O]O2+ 2.074e-020 1.903e-020 -19.683 -19.721 -0.037 (0) CaH[14C]O[18O]O+ 2.074e-020 1.903e-020 -19.683 -19.721 -0.037 (0) Ca[14C]O2[18O] 3.411e-021 3.417e-021 -20.467 -20.466 0.001 (0) H[14C][18O]O[18O]- 1.960e-021 1.793e-021 -20.708 -20.746 -0.039 (0) H[14C]O[18O]2- 1.960e-021 1.793e-021 -20.708 -20.746 -0.039 (0) H[14C][18O]2O- 1.960e-021 1.793e-021 -20.708 -20.746 -0.039 (0) [14C]O2[18O]-2 1.750e-021 1.226e-021 -20.757 -20.912 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.594e-016 O[18O] 1.590e-016 1.593e-016 -15.798 -15.798 0.001 (0) [18O]2 1.587e-019 1.589e-019 -18.800 -18.799 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 [14C]H4(g) -134.10 -136.96 -2.86 [14C]H4 [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] [18O]2(g) -16.51 -18.80 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.05 -12.89 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.20 -7.49 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.99 -4.79 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.12 -123.98 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.34 -39.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.51 -13.40 -2.89 O2 O[18O](g) -13.21 -16.10 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 36. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 35. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.4500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 Ca[14C]O3(s) 4.76e-017 4.76e-017 9.52e-014 Ca[14C]O2[18O](s) 2.93e-019 2.93e-019 5.86e-016 Ca[14C]O[18O]2(s) 6.01e-022 6.01e-022 1.20e-018 Ca[14C][18O]3(s) 4.11e-025 4.10e-025 8.23e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9922 permil R(13C) 1.11454e-002 -3.1105 permil R(14C) 9.61451e-014 8.1764 pmc R(18O) H2O(l) 1.99519e-003 -4.9937 permil R(18O) OH- 1.92122e-003 -41.881 permil R(18O) H3O+ 2.04132e-003 18.014 permil R(18O) O2(aq) 1.99519e-003 -4.9937 permil R(13C) CO2(aq) 1.10657e-002 -10.245 permil R(14C) CO2(aq) 9.47729e-014 8.0597 pmc R(18O) CO2(aq) 2.07915e-003 36.88 permil R(18O) HCO3- 1.99519e-003 -4.9937 permil R(13C) HCO3- 1.11619e-002 -1.6341 permil R(14C) HCO3- 9.64291e-014 8.2005 pmc R(18O) CO3-2 1.99519e-003 -4.9937 permil R(13C) CO3-2 1.11459e-002 -3.0668 permil R(14C) CO3-2 9.61525e-014 8.177 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11840e-002 0.34333 permil R(14C) Calcite 9.68115e-014 8.2331 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2564e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6827e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.509e-005 6.490e-005 [14C] 5.615e-016 5.598e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.194 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.088e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.067 -124.066 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.110e-040 H2 3.055e-040 3.060e-040 -39.515 -39.514 0.001 (0) O(0) 8.888e-014 O2 4.426e-014 4.433e-014 -13.354 -13.353 0.001 (0) O[18O] 1.766e-016 1.769e-016 -15.753 -15.752 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.023 -126.022 0.001 (0) [13C](4) 6.509e-005 H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.090 -137.089 0.001 (0) [14C](4) 5.615e-016 H[14C]O3- 4.536e-016 4.149e-016 -15.343 -15.382 -0.039 (0) [14C]O2 9.438e-017 9.453e-017 -16.025 -16.024 0.001 (0) CaH[14C]O3+ 9.578e-018 8.786e-018 -17.019 -17.056 -0.037 (0) H[14C][18O]O2- 9.049e-019 8.279e-019 -18.043 -18.082 -0.039 (0) H[14C]O[18O]O- 9.049e-019 8.279e-019 -18.043 -18.082 -0.039 (0) H[14C]O2[18O]- 9.049e-019 8.279e-019 -18.043 -18.082 -0.039 (0) Ca[14C]O3 5.250e-019 5.259e-019 -18.280 -18.279 0.001 (0) [14C]O[18O] 3.924e-019 3.931e-019 -18.406 -18.406 0.001 (0) [14C]O3-2 2.693e-019 1.887e-019 -18.570 -18.724 -0.155 (0) CaH[14C]O2[18O]+ 1.911e-020 1.753e-020 -19.719 -19.756 -0.037 (0) CaH[14C][18O]O2+ 1.911e-020 1.753e-020 -19.719 -19.756 -0.037 (0) CaH[14C]O[18O]O+ 1.911e-020 1.753e-020 -19.719 -19.756 -0.037 (0) Ca[14C]O2[18O] 3.143e-021 3.148e-021 -20.503 -20.502 0.001 (0) H[14C]O[18O]2- 1.805e-021 1.652e-021 -20.743 -20.782 -0.039 (0) H[14C][18O]2O- 1.805e-021 1.652e-021 -20.743 -20.782 -0.039 (0) H[14C][18O]O[18O]- 1.805e-021 1.652e-021 -20.743 -20.782 -0.039 (0) [14C]O2[18O]-2 1.612e-021 1.129e-021 -20.793 -20.947 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.770e-016 O[18O] 1.766e-016 1.769e-016 -15.753 -15.752 0.001 (0) [18O]2 1.762e-019 1.765e-019 -18.754 -18.753 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.16 -126.02 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 [14C]O2(g) -14.56 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.94 -18.72 -1.79 [14C]O[18O] [18O]2(g) -16.46 -18.75 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.08 -12.93 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.23 -7.53 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.21 -124.07 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.36 -39.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.46 -13.35 -2.89 O2 O[18O](g) -13.16 -16.05 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 37. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 36. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.5000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 Ca[14C]O3(s) 4.38e-017 4.38e-017 8.77e-014 Ca[14C]O2[18O](s) 2.70e-019 2.70e-019 5.40e-016 Ca[14C]O[18O]2(s) 5.54e-022 5.54e-022 1.11e-018 Ca[14C][18O]3(s) 3.79e-025 3.78e-025 7.58e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9921 permil R(13C) 1.11469e-002 -2.9753 permil R(14C) 8.85717e-014 7.5323 pmc R(18O) H2O(l) 1.99519e-003 -4.9936 permil R(18O) OH- 1.92122e-003 -41.881 permil R(18O) H3O+ 2.04132e-003 18.014 permil R(18O) O2(aq) 1.99519e-003 -4.9936 permil R(13C) CO2(aq) 1.10672e-002 -10.111 permil R(14C) CO2(aq) 8.73076e-014 7.4248 pmc R(18O) CO2(aq) 2.07915e-003 36.88 permil R(18O) HCO3- 1.99519e-003 -4.9936 permil R(13C) HCO3- 1.11634e-002 -1.4986 permil R(14C) HCO3- 8.88333e-014 7.5546 pmc R(18O) CO3-2 1.99519e-003 -4.9936 permil R(13C) CO3-2 1.11474e-002 -2.9316 permil R(14C) CO3-2 8.85785e-014 7.5329 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11856e-002 0.47905 permil R(14C) Calcite 8.91855e-014 7.5845 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2534e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6528e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.510e-005 6.491e-005 [14C] 5.172e-016 5.157e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.183 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.090e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 38 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.975 -123.974 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.441e-040 H2 3.221e-040 3.226e-040 -39.492 -39.491 0.001 (0) O(0) 7.998e-014 O2 3.983e-014 3.989e-014 -13.400 -13.399 0.001 (0) O[18O] 1.589e-016 1.592e-016 -15.799 -15.798 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.931 -125.930 0.001 (0) [13C](4) 6.510e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.034 -137.033 0.001 (0) [14C](4) 5.172e-016 H[14C]O3- 4.178e-016 3.823e-016 -15.379 -15.418 -0.039 (0) [14C]O2 8.694e-017 8.708e-017 -16.061 -16.060 0.001 (0) CaH[14C]O3+ 8.823e-018 8.094e-018 -17.054 -17.092 -0.037 (0) H[14C][18O]O2- 8.336e-019 7.627e-019 -18.079 -18.118 -0.039 (0) H[14C]O[18O]O- 8.336e-019 7.627e-019 -18.079 -18.118 -0.039 (0) H[14C]O2[18O]- 8.336e-019 7.627e-019 -18.079 -18.118 -0.039 (0) Ca[14C]O3 4.837e-019 4.845e-019 -18.315 -18.315 0.001 (0) [14C]O[18O] 3.615e-019 3.621e-019 -18.442 -18.441 0.001 (0) [14C]O3-2 2.481e-019 1.738e-019 -18.605 -18.760 -0.155 (0) CaH[14C]O2[18O]+ 1.760e-020 1.615e-020 -19.754 -19.792 -0.037 (0) CaH[14C][18O]O2+ 1.760e-020 1.615e-020 -19.754 -19.792 -0.037 (0) CaH[14C]O[18O]O+ 1.760e-020 1.615e-020 -19.754 -19.792 -0.037 (0) Ca[14C]O2[18O] 2.895e-021 2.900e-021 -20.538 -20.538 0.001 (0) H[14C][18O]2O- 1.663e-021 1.522e-021 -20.779 -20.818 -0.039 (0) H[14C][18O]O[18O]- 1.663e-021 1.522e-021 -20.779 -20.818 -0.039 (0) H[14C]O[18O]2- 1.663e-021 1.522e-021 -20.779 -20.818 -0.039 (0) [14C]O2[18O]-2 1.485e-021 1.040e-021 -20.828 -20.983 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.592e-016 O[18O] 1.589e-016 1.592e-016 -15.799 -15.798 0.001 (0) [18O]2 1.585e-019 1.588e-019 -18.800 -18.799 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 [14C]H4(g) -134.17 -137.03 -2.86 [14C]H4 [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] [18O]2(g) -16.51 -18.80 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.11 -123.97 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.34 -39.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.51 -13.40 -2.89 O2 O[18O](g) -13.21 -16.10 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 38. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 37. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.5500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 Ca[14C]O3(s) 4.04e-017 4.04e-017 8.08e-014 Ca[14C]O2[18O](s) 2.49e-019 2.49e-019 4.97e-016 Ca[14C]O[18O]2(s) 5.10e-022 5.10e-022 1.02e-018 Ca[14C][18O]3(s) 3.49e-025 3.48e-025 6.98e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9919 permil R(13C) 1.11483e-002 -2.8506 permil R(14C) 8.15948e-014 6.939 pmc R(18O) H2O(l) 1.99519e-003 -4.9934 permil R(18O) OH- 1.92122e-003 -41.881 permil R(18O) H3O+ 2.04132e-003 18.014 permil R(18O) O2(aq) 1.99519e-003 -4.9934 permil R(13C) CO2(aq) 1.10685e-002 -9.9868 permil R(14C) CO2(aq) 8.04302e-014 6.84 pmc R(18O) CO2(aq) 2.07915e-003 36.88 permil R(18O) HCO3- 1.99519e-003 -4.9934 permil R(13C) HCO3- 1.11648e-002 -1.3738 permil R(14C) HCO3- 8.18358e-014 6.9595 pmc R(18O) CO3-2 1.99519e-003 -4.9934 permil R(13C) CO3-2 1.11488e-002 -2.8069 permil R(14C) CO3-2 8.16011e-014 6.9395 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11870e-002 0.60412 permil R(14C) Calcite 8.21603e-014 6.9871 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.8996e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.510e-005 6.491e-005 [14C] 4.765e-016 4.751e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.193 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.094e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 44 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.053 -124.052 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.160e-040 H2 3.080e-040 3.085e-040 -39.511 -39.511 0.001 (0) O(0) 8.746e-014 O2 4.356e-014 4.363e-014 -13.361 -13.360 0.001 (0) O[18O] 1.738e-016 1.741e-016 -15.760 -15.759 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.009 -126.008 0.001 (0) [13C](4) 6.510e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.147 -137.147 0.001 (0) [14C](4) 4.765e-016 H[14C]O3- 3.849e-016 3.521e-016 -15.415 -15.453 -0.039 (0) [14C]O2 8.009e-017 8.022e-017 -16.096 -16.096 0.001 (0) CaH[14C]O3+ 8.128e-018 7.456e-018 -17.090 -17.127 -0.037 (0) H[14C][18O]O2- 7.680e-019 7.026e-019 -18.115 -18.153 -0.039 (0) H[14C]O[18O]O- 7.680e-019 7.026e-019 -18.115 -18.153 -0.039 (0) H[14C]O2[18O]- 7.680e-019 7.026e-019 -18.115 -18.153 -0.039 (0) Ca[14C]O3 4.456e-019 4.463e-019 -18.351 -18.350 0.001 (0) [14C]O[18O] 3.330e-019 3.336e-019 -18.477 -18.477 0.001 (0) [14C]O3-2 2.286e-019 1.601e-019 -18.641 -18.796 -0.155 (0) CaH[14C]O2[18O]+ 1.622e-020 1.488e-020 -19.790 -19.827 -0.037 (0) CaH[14C][18O]O2+ 1.622e-020 1.488e-020 -19.790 -19.827 -0.037 (0) CaH[14C]O[18O]O+ 1.622e-020 1.488e-020 -19.790 -19.827 -0.037 (0) Ca[14C]O2[18O] 2.667e-021 2.671e-021 -20.574 -20.573 0.001 (0) H[14C][18O]O[18O]- 1.532e-021 1.402e-021 -20.815 -20.853 -0.039 (0) H[14C]O[18O]2- 1.532e-021 1.402e-021 -20.815 -20.853 -0.039 (0) H[14C][18O]2O- 1.532e-021 1.402e-021 -20.815 -20.853 -0.039 (0) [14C]O2[18O]-2 1.368e-021 9.585e-022 -20.864 -21.018 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.742e-016 O[18O] 1.738e-016 1.741e-016 -15.760 -15.759 0.001 (0) [18O]2 1.734e-019 1.737e-019 -18.761 -18.760 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.15 -126.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 [14C]H4(g) -134.29 -137.15 -2.86 [14C]H4 [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] [18O]2(g) -16.47 -18.76 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.16 -13.00 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.19 -124.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.36 -39.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.47 -13.36 -2.89 O2 O[18O](g) -13.17 -16.06 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 39. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 38. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.6000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.72e-017 3.72e-017 7.44e-014 Ca[14C]O2[18O](s) 2.29e-019 2.29e-019 4.58e-016 Ca[14C]O[18O]2(s) 4.70e-022 4.70e-022 9.40e-019 Ca[14C][18O]3(s) 3.22e-025 3.21e-025 6.43e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9918 permil R(13C) 1.11496e-002 -2.7358 permil R(14C) 7.51675e-014 6.3924 pmc R(18O) H2O(l) 1.99519e-003 -4.9933 permil R(18O) OH- 1.92122e-003 -41.881 permil R(18O) H3O+ 2.04132e-003 18.015 permil R(18O) O2(aq) 1.99519e-003 -4.9933 permil R(13C) CO2(aq) 1.10698e-002 -9.8728 permil R(14C) CO2(aq) 7.40947e-014 6.3012 pmc R(18O) CO2(aq) 2.07915e-003 36.881 permil R(18O) HCO3- 1.99519e-003 -4.9933 permil R(13C) HCO3- 1.11661e-002 -1.2588 permil R(14C) HCO3- 7.53895e-014 6.4113 pmc R(18O) CO3-2 1.99519e-003 -4.9933 permil R(13C) CO3-2 1.11501e-002 -2.6921 permil R(14C) CO3-2 7.51733e-014 6.3929 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11882e-002 0.71937 permil R(14C) Calcite 7.56884e-014 6.4367 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2802e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7474e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.511e-005 6.492e-005 [14C] 4.390e-016 4.377e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.232 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.096e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.366 -124.365 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.145e-040 H2 2.572e-040 2.577e-040 -39.590 -39.589 0.001 (0) O(0) 1.254e-013 O2 6.243e-014 6.253e-014 -13.205 -13.204 0.001 (0) O[18O] 2.491e-016 2.495e-016 -15.604 -15.603 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.321 -126.321 0.001 (0) [13C](4) 6.511e-005 H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.496 -137.495 0.001 (0) [14C](4) 4.390e-016 H[14C]O3- 3.546e-016 3.244e-016 -15.450 -15.489 -0.039 (0) [14C]O2 7.378e-017 7.390e-017 -16.132 -16.131 0.001 (0) CaH[14C]O3+ 7.488e-018 6.869e-018 -17.126 -17.163 -0.037 (0) H[14C][18O]O2- 7.075e-019 6.473e-019 -18.150 -18.189 -0.039 (0) H[14C]O[18O]O- 7.075e-019 6.473e-019 -18.150 -18.189 -0.039 (0) H[14C]O2[18O]- 7.075e-019 6.473e-019 -18.150 -18.189 -0.039 (0) Ca[14C]O3 4.105e-019 4.112e-019 -18.387 -18.386 0.001 (0) [14C]O[18O] 3.068e-019 3.073e-019 -18.513 -18.512 0.001 (0) [14C]O3-2 2.106e-019 1.475e-019 -18.677 -18.831 -0.155 (0) CaH[14C]O2[18O]+ 1.494e-020 1.370e-020 -19.826 -19.863 -0.037 (0) CaH[14C][18O]O2+ 1.494e-020 1.370e-020 -19.826 -19.863 -0.037 (0) CaH[14C]O[18O]O+ 1.494e-020 1.370e-020 -19.826 -19.863 -0.037 (0) Ca[14C]O2[18O] 2.457e-021 2.461e-021 -20.610 -20.609 0.001 (0) H[14C]O[18O]2- 1.412e-021 1.291e-021 -20.850 -20.889 -0.039 (0) H[14C][18O]2O- 1.412e-021 1.291e-021 -20.850 -20.889 -0.039 (0) H[14C][18O]O[18O]- 1.412e-021 1.291e-021 -20.850 -20.889 -0.039 (0) [14C]O2[18O]-2 1.260e-021 8.830e-022 -20.899 -21.054 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.496e-016 O[18O] 2.491e-016 2.495e-016 -15.604 -15.603 0.001 (0) [18O]2 2.485e-019 2.489e-019 -18.605 -18.604 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.03 -21.53 -1.50 [14C][18O]2 [14C]H4(g) -134.64 -137.50 -2.86 [14C]H4 [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] [18O]2(g) -16.31 -18.60 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.19 -13.04 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.34 -7.64 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.13 -4.94 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.03 -10.34 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.50 -124.36 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.44 -39.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.31 -13.20 -2.89 O2 O[18O](g) -13.01 -15.90 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 40. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 39. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.6500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.43e-017 3.43e-017 6.85e-014 Ca[14C]O2[18O](s) 2.11e-019 2.11e-019 4.22e-016 Ca[14C]O[18O]2(s) 4.33e-022 4.33e-022 8.66e-019 Ca[14C][18O]3(s) 2.96e-025 2.95e-025 5.93e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9916 permil R(13C) 1.11508e-002 -2.6299 permil R(14C) 6.92465e-014 5.8889 pmc R(18O) H2O(l) 1.99519e-003 -4.9932 permil R(18O) OH- 1.92122e-003 -41.88 permil R(18O) H3O+ 2.04132e-003 18.015 permil R(18O) O2(aq) 1.99519e-003 -4.9932 permil R(13C) CO2(aq) 1.10710e-002 -9.7677 permil R(14C) CO2(aq) 6.82581e-014 5.8048 pmc R(18O) CO2(aq) 2.07915e-003 36.881 permil R(18O) HCO3- 1.99519e-003 -4.9932 permil R(13C) HCO3- 1.11673e-002 -1.1528 permil R(14C) HCO3- 6.94510e-014 5.9063 pmc R(18O) CO3-2 1.99519e-003 -4.9932 permil R(13C) CO3-2 1.11513e-002 -2.5862 permil R(14C) CO3-2 6.92518e-014 5.8893 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11894e-002 0.82557 permil R(14C) Calcite 6.97264e-014 5.9297 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2773e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6598e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.512e-005 6.493e-005 [14C] 4.044e-016 4.032e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.249 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.093e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.502 -124.501 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.756e-040 H2 2.378e-040 2.382e-040 -39.624 -39.623 0.001 (0) O(0) 1.467e-013 O2 7.306e-014 7.318e-014 -13.136 -13.136 0.001 (0) O[18O] 2.916e-016 2.920e-016 -15.535 -15.535 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.458 -126.457 0.001 (0) [13C](4) 6.512e-005 H[13C]O3- 5.253e-005 4.805e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 (0) H[13C]O[18O]O- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.584e-008 4.592e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.124e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.645e-010 3.651e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.668 -137.667 0.001 (0) [14C](4) 4.044e-016 H[14C]O3- 3.267e-016 2.989e-016 -15.486 -15.525 -0.039 (0) [14C]O2 6.797e-017 6.808e-017 -16.168 -16.167 0.001 (0) CaH[14C]O3+ 6.898e-018 6.328e-018 -17.161 -17.199 -0.037 (0) H[14C][18O]O2- 6.518e-019 5.963e-019 -18.186 -18.225 -0.039 (0) H[14C]O[18O]O- 6.518e-019 5.963e-019 -18.186 -18.225 -0.039 (0) H[14C]O2[18O]- 6.518e-019 5.963e-019 -18.186 -18.225 -0.039 (0) Ca[14C]O3 3.782e-019 3.788e-019 -18.422 -18.422 0.001 (0) [14C]O[18O] 2.826e-019 2.831e-019 -18.549 -18.548 0.001 (0) [14C]O3-2 1.940e-019 1.359e-019 -18.712 -18.867 -0.155 (0) CaH[14C]O2[18O]+ 1.376e-020 1.263e-020 -19.861 -19.899 -0.037 (0) CaH[14C][18O]O2+ 1.376e-020 1.263e-020 -19.861 -19.899 -0.037 (0) CaH[14C]O[18O]O+ 1.376e-020 1.263e-020 -19.861 -19.899 -0.037 (0) Ca[14C]O2[18O] 2.263e-021 2.267e-021 -20.645 -20.645 0.001 (0) H[14C][18O]2O- 1.300e-021 1.190e-021 -20.886 -20.925 -0.039 (0) H[14C][18O]O[18O]- 1.300e-021 1.190e-021 -20.886 -20.925 -0.039 (0) H[14C]O[18O]2- 1.300e-021 1.190e-021 -20.886 -20.925 -0.039 (0) [14C]O2[18O]-2 1.161e-021 8.134e-022 -20.935 -21.090 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.921e-016 O[18O] 2.916e-016 2.920e-016 -15.535 -15.535 0.001 (0) [18O]2 2.908e-019 2.913e-019 -18.536 -18.536 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.60 -126.46 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.06 -21.57 -1.50 [14C][18O]2 [14C]H4(g) -134.81 -137.67 -2.86 [14C]H4 [14C]O2(g) -14.70 -16.17 -1.47 [14C]O2 [14C]O[18O](g) -17.08 -18.87 -1.79 [14C]O[18O] [18O]2(g) -16.25 -18.54 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.23 -13.07 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.37 -7.67 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.16 -4.97 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.06 -10.37 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.64 -124.50 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.47 -39.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.24 -13.14 -2.89 O2 O[18O](g) -12.94 -15.84 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 41. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 40. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.7000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.16e-017 3.16e-017 6.31e-014 Ca[14C]O2[18O](s) 1.94e-019 1.94e-019 3.89e-016 Ca[14C]O[18O]2(s) 3.99e-022 3.99e-022 7.98e-019 Ca[14C][18O]3(s) 2.73e-025 2.72e-025 5.46e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9915 permil R(13C) 1.11519e-002 -2.5324 permil R(14C) 6.37918e-014 5.425 pmc R(18O) H2O(l) 1.99519e-003 -4.993 permil R(18O) OH- 1.92122e-003 -41.88 permil R(18O) H3O+ 2.04132e-003 18.015 permil R(18O) O2(aq) 1.99519e-003 -4.993 permil R(13C) CO2(aq) 1.10721e-002 -9.6709 permil R(14C) CO2(aq) 6.28814e-014 5.3476 pmc R(18O) CO2(aq) 2.07915e-003 36.881 permil R(18O) HCO3- 1.99519e-003 -4.993 permil R(13C) HCO3- 1.11684e-002 -1.0551 permil R(14C) HCO3- 6.39802e-014 5.441 pmc R(18O) CO3-2 1.99519e-003 -4.993 permil R(13C) CO3-2 1.11524e-002 -2.4887 permil R(14C) CO3-2 6.37967e-014 5.4254 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11905e-002 0.92343 permil R(14C) Calcite 6.42339e-014 5.4626 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2441e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.7764e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6843e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.513e-005 6.494e-005 [14C] 3.725e-016 3.714e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.237 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.103e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.406 -124.406 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.026e-040 H2 2.513e-040 2.517e-040 -39.600 -39.599 0.001 (0) O(0) 1.314e-013 O2 6.543e-014 6.554e-014 -13.184 -13.184 0.001 (0) O[18O] 2.611e-016 2.615e-016 -15.583 -15.583 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.362 -126.361 0.001 (0) [13C](4) 6.513e-005 H[13C]O3- 5.253e-005 4.806e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.124e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.645e-010 3.651e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.608 -137.607 0.001 (0) [14C](4) 3.725e-016 H[14C]O3- 3.009e-016 2.753e-016 -15.522 -15.560 -0.039 (0) [14C]O2 6.262e-017 6.272e-017 -16.203 -16.203 0.001 (0) CaH[14C]O3+ 6.355e-018 5.829e-018 -17.197 -17.234 -0.037 (0) H[14C][18O]O2- 6.004e-019 5.493e-019 -18.222 -18.260 -0.039 (0) H[14C]O[18O]O- 6.004e-019 5.493e-019 -18.222 -18.260 -0.039 (0) H[14C]O2[18O]- 6.004e-019 5.493e-019 -18.222 -18.260 -0.039 (0) Ca[14C]O3 3.484e-019 3.489e-019 -18.458 -18.457 0.001 (0) [14C]O[18O] 2.604e-019 2.608e-019 -18.584 -18.584 0.001 (0) [14C]O3-2 1.787e-019 1.252e-019 -18.748 -18.902 -0.155 (0) CaH[14C]O2[18O]+ 1.268e-020 1.163e-020 -19.897 -19.934 -0.037 (0) CaH[14C][18O]O2+ 1.268e-020 1.163e-020 -19.897 -19.934 -0.037 (0) CaH[14C]O[18O]O+ 1.268e-020 1.163e-020 -19.897 -19.934 -0.037 (0) Ca[14C]O2[18O] 2.085e-021 2.089e-021 -20.681 -20.680 0.001 (0) H[14C][18O]O[18O]- 1.198e-021 1.096e-021 -20.922 -20.960 -0.039 (0) H[14C]O[18O]2- 1.198e-021 1.096e-021 -20.922 -20.960 -0.039 (0) H[14C][18O]2O- 1.198e-021 1.096e-021 -20.922 -20.960 -0.039 (0) [14C]O2[18O]-2 1.070e-021 7.493e-022 -20.971 -21.125 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.616e-016 O[18O] 2.611e-016 2.615e-016 -15.583 -15.583 0.001 (0) [18O]2 2.605e-019 2.609e-019 -18.584 -18.584 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.50 -126.36 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.10 -21.60 -1.50 [14C][18O]2 [14C]H4(g) -134.75 -137.61 -2.86 [14C]H4 [14C]O2(g) -14.73 -16.20 -1.47 [14C]O2 [14C]O[18O](g) -17.12 -18.90 -1.79 [14C]O[18O] [18O]2(g) -16.29 -18.58 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.26 -13.11 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.41 -7.71 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.20 -5.01 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.10 -10.41 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.55 -124.41 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.45 -39.60 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.29 -13.18 -2.89 O2 O[18O](g) -12.99 -15.88 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 42. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 41. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.7500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 Ca[14C]O3(s) 2.91e-017 2.91e-017 5.82e-014 Ca[14C]O2[18O](s) 1.79e-019 1.79e-019 3.58e-016 Ca[14C]O[18O]2(s) 3.68e-022 3.68e-022 7.35e-019 Ca[14C][18O]3(s) 2.51e-025 2.50e-025 5.03e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9914 permil R(13C) 1.11529e-002 -2.4426 permil R(14C) 5.87669e-014 4.9977 pmc R(18O) H2O(l) 1.99519e-003 -4.9929 permil R(18O) OH- 1.92122e-003 -41.88 permil R(18O) H3O+ 2.04132e-003 18.015 permil R(18O) O2(aq) 1.99519e-003 -4.9929 permil R(13C) CO2(aq) 1.10731e-002 -9.5817 permil R(14C) CO2(aq) 5.79281e-014 4.9263 pmc R(18O) CO2(aq) 2.07915e-003 36.881 permil R(18O) HCO3- 1.99519e-003 -4.9929 permil R(13C) HCO3- 1.11694e-002 -0.96514 permil R(14C) HCO3- 5.89404e-014 5.0124 pmc R(18O) CO3-2 1.99519e-003 -4.9929 permil R(13C) CO3-2 1.11534e-002 -2.3988 permil R(14C) CO3-2 5.87714e-014 4.998 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11915e-002 1.0136 permil R(14C) Calcite 5.91741e-014 5.0323 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2764e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7104e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.513e-005 6.494e-005 [14C] 3.432e-016 3.422e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.223 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.092e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.296 -124.296 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.354e-040 H2 2.677e-040 2.681e-040 -39.572 -39.572 0.001 (0) O(0) 1.158e-013 O2 5.766e-014 5.775e-014 -13.239 -13.238 0.001 (0) O[18O] 2.301e-016 2.304e-016 -15.638 -15.637 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.252 -126.251 0.001 (0) [13C](4) 6.513e-005 H[13C]O3- 5.253e-005 4.806e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C][18O]O2- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.585e-008 4.593e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.124e-008 2.189e-008 -7.505 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.645e-010 3.651e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.534 -137.533 0.001 (0) [14C](4) 3.432e-016 H[14C]O3- 2.772e-016 2.536e-016 -15.557 -15.596 -0.039 (0) [14C]O2 5.768e-017 5.778e-017 -16.239 -16.238 0.001 (0) CaH[14C]O3+ 5.854e-018 5.370e-018 -17.233 -17.270 -0.037 (0) H[14C][18O]O2- 5.531e-019 5.060e-019 -18.257 -18.296 -0.039 (0) H[14C]O[18O]O- 5.531e-019 5.060e-019 -18.257 -18.296 -0.039 (0) H[14C]O2[18O]- 5.531e-019 5.060e-019 -18.257 -18.296 -0.039 (0) Ca[14C]O3 3.209e-019 3.215e-019 -18.494 -18.493 0.001 (0) [14C]O[18O] 2.399e-019 2.403e-019 -18.620 -18.619 0.001 (0) [14C]O3-2 1.646e-019 1.153e-019 -18.783 -18.938 -0.155 (0) CaH[14C]O2[18O]+ 1.168e-020 1.071e-020 -19.933 -19.970 -0.037 (0) CaH[14C][18O]O2+ 1.168e-020 1.071e-020 -19.933 -19.970 -0.037 (0) CaH[14C]O[18O]O+ 1.168e-020 1.071e-020 -19.933 -19.970 -0.037 (0) Ca[14C]O2[18O] 1.921e-021 1.924e-021 -20.716 -20.716 0.001 (0) H[14C]O[18O]2- 1.104e-021 1.010e-021 -20.957 -20.996 -0.039 (0) H[14C][18O]2O- 1.104e-021 1.010e-021 -20.957 -20.996 -0.039 (0) H[14C][18O]O[18O]- 1.104e-021 1.010e-021 -20.957 -20.996 -0.039 (0) [14C]O2[18O]-2 9.854e-022 6.903e-022 -21.006 -21.161 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.305e-016 O[18O] 2.301e-016 2.304e-016 -15.638 -15.637 0.001 (0) [18O]2 2.295e-019 2.299e-019 -18.639 -18.638 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.39 -126.25 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.13 -21.64 -1.50 [14C][18O]2 [14C]H4(g) -134.67 -137.53 -2.86 [14C]H4 [14C]O2(g) -14.77 -16.24 -1.47 [14C]O2 [14C]O[18O](g) -17.15 -18.94 -1.79 [14C]O[18O] [18O]2(g) -16.35 -18.64 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.30 -13.14 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.45 -7.74 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.24 -5.04 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.13 -10.44 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.44 -124.30 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.42 -39.57 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.35 -13.24 -2.89 O2 O[18O](g) -13.05 -15.94 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 43. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 42. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.8000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 Ca[14C]O3(s) 2.68e-017 2.68e-017 5.36e-014 Ca[14C]O2[18O](s) 1.65e-019 1.65e-019 3.30e-016 Ca[14C]O[18O]2(s) 3.39e-022 3.39e-022 6.77e-019 Ca[14C][18O]3(s) 2.32e-025 2.31e-025 4.63e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9912 permil R(13C) 1.11538e-002 -2.3598 permil R(14C) 5.41377e-014 4.604 pmc R(18O) H2O(l) 1.99519e-003 -4.9927 permil R(18O) OH- 1.92122e-003 -41.88 permil R(18O) H3O+ 2.04132e-003 18.015 permil R(18O) O2(aq) 1.99519e-003 -4.9927 permil R(13C) CO2(aq) 1.10740e-002 -9.4994 permil R(14C) CO2(aq) 5.33650e-014 4.5383 pmc R(18O) CO2(aq) 2.07915e-003 36.881 permil R(18O) HCO3- 1.99519e-003 -4.9927 permil R(13C) HCO3- 1.11703e-002 -0.88221 permil R(14C) HCO3- 5.42976e-014 4.6176 pmc R(18O) CO3-2 1.99519e-003 -4.9927 permil R(13C) CO3-2 1.11543e-002 -2.316 permil R(14C) CO3-2 5.41419e-014 4.6043 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11925e-002 1.0967 permil R(14C) Calcite 5.45129e-014 4.6359 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.245e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6691e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.514e-005 6.495e-005 [14C] 3.162e-016 3.152e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.216 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.092e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.240 -124.240 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.529e-040 H2 2.765e-040 2.769e-040 -39.558 -39.558 0.001 (0) O(0) 1.085e-013 O2 5.405e-014 5.414e-014 -13.267 -13.266 0.001 (0) O[18O] 2.157e-016 2.160e-016 -15.666 -15.665 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.196 -126.195 0.001 (0) [13C](4) 6.514e-005 H[13C]O3- 5.254e-005 4.807e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-005 1.105e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C]O[18O]O- 1.048e-007 9.590e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.590e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.590e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.586e-008 4.593e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.124e-008 2.189e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.513 -137.512 0.001 (0) [14C](4) 3.162e-016 H[14C]O3- 2.554e-016 2.336e-016 -15.593 -15.631 -0.039 (0) [14C]O2 5.314e-017 5.323e-017 -16.275 -16.274 0.001 (0) CaH[14C]O3+ 5.393e-018 4.947e-018 -17.268 -17.306 -0.037 (0) H[14C][18O]O2- 5.095e-019 4.662e-019 -18.293 -18.331 -0.039 (0) H[14C]O[18O]O- 5.095e-019 4.662e-019 -18.293 -18.331 -0.039 (0) H[14C]O2[18O]- 5.095e-019 4.662e-019 -18.293 -18.331 -0.039 (0) Ca[14C]O3 2.956e-019 2.961e-019 -18.529 -18.529 0.001 (0) [14C]O[18O] 2.210e-019 2.213e-019 -18.656 -18.655 0.001 (0) [14C]O3-2 1.517e-019 1.062e-019 -18.819 -18.974 -0.155 (0) CaH[14C]O2[18O]+ 1.076e-020 9.870e-021 -19.968 -20.006 -0.037 (0) CaH[14C][18O]O2+ 1.076e-020 9.870e-021 -19.968 -20.006 -0.037 (0) CaH[14C]O[18O]O+ 1.076e-020 9.870e-021 -19.968 -20.006 -0.037 (0) Ca[14C]O2[18O] 1.770e-021 1.773e-021 -20.752 -20.751 0.001 (0) H[14C][18O]2O- 1.017e-021 9.301e-022 -20.993 -21.031 -0.039 (0) H[14C][18O]O[18O]- 1.017e-021 9.301e-022 -20.993 -21.031 -0.039 (0) H[14C]O[18O]2- 1.017e-021 9.301e-022 -20.993 -21.031 -0.039 (0) [14C]O2[18O]-2 9.078e-022 6.359e-022 -21.042 -21.197 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.161e-016 O[18O] 2.157e-016 2.160e-016 -15.666 -15.665 0.001 (0) [18O]2 2.152e-019 2.155e-019 -18.667 -18.667 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.34 -126.20 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.17 -21.67 -1.50 [14C][18O]2 [14C]H4(g) -134.65 -137.51 -2.86 [14C]H4 [14C]O2(g) -14.81 -16.27 -1.47 [14C]O2 [14C]O[18O](g) -17.19 -18.97 -1.79 [14C]O[18O] [18O]2(g) -16.38 -18.67 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.33 -13.18 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.48 -7.78 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.27 -5.08 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.17 -10.48 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.38 -124.24 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.41 -39.56 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.37 -13.27 -2.89 O2 O[18O](g) -13.07 -15.97 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 44. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 43. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.8500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 Ca[14C]O3(s) 2.47e-017 2.47e-017 4.94e-014 Ca[14C]O2[18O](s) 1.52e-019 1.52e-019 3.04e-016 Ca[14C]O[18O]2(s) 3.12e-022 3.12e-022 6.24e-019 Ca[14C][18O]3(s) 2.13e-025 2.12e-025 4.27e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9911 permil R(13C) 1.11547e-002 -2.2834 permil R(14C) 4.98732e-014 4.2413 pmc R(18O) H2O(l) 1.99519e-003 -4.9926 permil R(18O) OH- 1.92122e-003 -41.88 permil R(18O) H3O+ 2.04132e-003 18.015 permil R(18O) O2(aq) 1.99519e-003 -4.9926 permil R(13C) CO2(aq) 1.10748e-002 -9.4237 permil R(14C) CO2(aq) 4.91614e-014 4.1808 pmc R(18O) CO2(aq) 2.07915e-003 36.881 permil R(18O) HCO3- 1.99519e-003 -4.9926 permil R(13C) HCO3- 1.11712e-002 -0.80578 permil R(14C) HCO3- 5.00205e-014 4.2539 pmc R(18O) CO3-2 1.99519e-003 -4.9926 permil R(13C) CO3-2 1.11552e-002 -2.2397 permil R(14C) CO3-2 4.98770e-014 4.2416 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11933e-002 1.1733 permil R(14C) Calcite 5.02188e-014 4.2707 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2821e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7663e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.514e-005 6.495e-005 [14C] 2.913e-016 2.904e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.190 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.107e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.034 -124.033 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.228e-040 H2 3.114e-040 3.119e-040 -39.507 -39.506 0.001 (0) O(0) 8.554e-014 O2 4.260e-014 4.267e-014 -13.371 -13.370 0.001 (0) O[18O] 1.700e-016 1.703e-016 -15.770 -15.769 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.989 -125.989 0.001 (0) [13C](4) 6.514e-005 H[13C]O3- 5.254e-005 4.807e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.048e-007 9.591e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.591e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.591e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.586e-008 4.593e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.125e-008 2.189e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.092e-010 1.914e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.342 -137.341 0.001 (0) [14C](4) 2.913e-016 H[14C]O3- 2.353e-016 2.152e-016 -15.628 -15.667 -0.039 (0) [14C]O2 4.895e-017 4.904e-017 -16.310 -16.309 0.001 (0) CaH[14C]O3+ 4.968e-018 4.557e-018 -17.304 -17.341 -0.037 (0) H[14C][18O]O2- 4.694e-019 4.294e-019 -18.328 -18.367 -0.039 (0) H[14C]O[18O]O- 4.694e-019 4.294e-019 -18.328 -18.367 -0.039 (0) H[14C]O2[18O]- 4.694e-019 4.294e-019 -18.328 -18.367 -0.039 (0) Ca[14C]O3 2.724e-019 2.728e-019 -18.565 -18.564 0.001 (0) [14C]O[18O] 2.036e-019 2.039e-019 -18.691 -18.691 0.001 (0) [14C]O3-2 1.397e-019 9.788e-020 -18.855 -19.009 -0.155 (0) CaH[14C]O2[18O]+ 9.912e-021 9.093e-021 -20.004 -20.041 -0.037 (0) CaH[14C][18O]O2+ 9.912e-021 9.093e-021 -20.004 -20.041 -0.037 (0) CaH[14C]O[18O]O+ 9.912e-021 9.093e-021 -20.004 -20.041 -0.037 (0) Ca[14C]O2[18O] 1.630e-021 1.633e-021 -20.788 -20.787 0.001 (0) H[14C][18O]O[18O]- 9.366e-022 8.568e-022 -21.028 -21.067 -0.039 (0) H[14C]O[18O]2- 9.366e-022 8.568e-022 -21.028 -21.067 -0.039 (0) H[14C][18O]2O- 9.366e-022 8.568e-022 -21.028 -21.067 -0.039 (0) [14C]O2[18O]-2 8.363e-022 5.858e-022 -21.078 -21.232 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.703e-016 O[18O] 1.700e-016 1.703e-016 -15.770 -15.769 0.001 (0) [18O]2 1.696e-019 1.699e-019 -18.771 -18.770 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.13 -125.99 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.21 -21.71 -1.50 [14C][18O]2 [14C]H4(g) -134.48 -137.34 -2.86 [14C]H4 [14C]O2(g) -14.84 -16.31 -1.47 [14C]O2 [14C]O[18O](g) -17.22 -19.01 -1.79 [14C]O[18O] [18O]2(g) -16.48 -18.77 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.37 -13.22 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.52 -7.82 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.31 -5.11 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.20 -10.52 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.17 -124.03 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.36 -39.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.48 -13.37 -2.89 O2 O[18O](g) -13.18 -16.07 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 45. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 44. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.9000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 2.27e-017 2.27e-017 4.55e-014 Ca[14C]O2[18O](s) 1.40e-019 1.40e-019 2.80e-016 Ca[14C]O[18O]2(s) 2.87e-022 2.87e-022 5.75e-019 Ca[14C][18O]3(s) 1.97e-025 1.96e-025 3.93e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9909 permil R(13C) 1.11555e-002 -2.2131 permil R(14C) 4.59446e-014 3.9072 pmc R(18O) H2O(l) 1.99519e-003 -4.9925 permil R(18O) OH- 1.92122e-003 -41.88 permil R(18O) H3O+ 2.04132e-003 18.015 permil R(18O) O2(aq) 1.99519e-003 -4.9925 permil R(13C) CO2(aq) 1.10756e-002 -9.3539 permil R(14C) CO2(aq) 4.52889e-014 3.8515 pmc R(18O) CO2(aq) 2.07915e-003 36.881 permil R(18O) HCO3- 1.99519e-003 -4.9925 permil R(13C) HCO3- 1.11720e-002 -0.73536 permil R(14C) HCO3- 4.60803e-014 3.9188 pmc R(18O) CO3-2 1.99519e-003 -4.9925 permil R(13C) CO3-2 1.11559e-002 -2.1694 permil R(14C) CO3-2 4.59481e-014 3.9075 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11941e-002 1.2438 permil R(14C) Calcite 4.62630e-014 3.9343 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2858e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 1.1102e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5585e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.515e-005 6.496e-005 [14C] 2.683e-016 2.675e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.195 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.109e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 55 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.070 -124.070 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.098e-040 H2 3.049e-040 3.054e-040 -39.516 -39.515 0.001 (0) O(0) 8.924e-014 O2 4.444e-014 4.452e-014 -13.352 -13.351 0.001 (0) O[18O] 1.774e-016 1.776e-016 -15.751 -15.750 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.026 -126.025 0.001 (0) [13C](4) 6.515e-005 H[13C]O3- 5.255e-005 4.807e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C][18O]O2- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.586e-008 4.594e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.125e-008 2.189e-008 -7.505 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.414 -137.414 0.001 (0) [14C](4) 2.683e-016 H[14C]O3- 2.167e-016 1.983e-016 -15.664 -15.703 -0.039 (0) [14C]O2 4.510e-017 4.517e-017 -16.346 -16.345 0.001 (0) CaH[14C]O3+ 4.577e-018 4.198e-018 -17.339 -17.377 -0.037 (0) H[14C][18O]O2- 4.324e-019 3.956e-019 -18.364 -18.403 -0.039 (0) H[14C]O[18O]O- 4.324e-019 3.956e-019 -18.364 -18.403 -0.039 (0) H[14C]O2[18O]- 4.324e-019 3.956e-019 -18.364 -18.403 -0.039 (0) Ca[14C]O3 2.509e-019 2.513e-019 -18.600 -18.600 0.001 (0) [14C]O[18O] 1.875e-019 1.878e-019 -18.727 -18.726 0.001 (0) [14C]O3-2 1.287e-019 9.017e-020 -18.890 -19.045 -0.155 (0) CaH[14C]O2[18O]+ 9.132e-021 8.377e-021 -20.039 -20.077 -0.037 (0) CaH[14C][18O]O2+ 9.132e-021 8.377e-021 -20.039 -20.077 -0.037 (0) CaH[14C]O[18O]O+ 9.132e-021 8.377e-021 -20.039 -20.077 -0.037 (0) Ca[14C]O2[18O] 1.502e-021 1.504e-021 -20.823 -20.823 0.001 (0) H[14C]O[18O]2- 8.628e-022 7.893e-022 -21.064 -21.103 -0.039 (0) H[14C][18O]2O- 8.628e-022 7.893e-022 -21.064 -21.103 -0.039 (0) H[14C][18O]O[18O]- 8.628e-022 7.893e-022 -21.064 -21.103 -0.039 (0) [14C]O2[18O]-2 7.704e-022 5.397e-022 -21.113 -21.268 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.777e-016 O[18O] 1.774e-016 1.776e-016 -15.751 -15.750 0.001 (0) [18O]2 1.769e-019 1.772e-019 -18.752 -18.751 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.17 -126.03 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.24 -21.75 -1.50 [14C][18O]2 [14C]H4(g) -134.55 -137.41 -2.86 [14C]H4 [14C]O2(g) -14.88 -16.35 -1.47 [14C]O2 [14C]O[18O](g) -17.26 -19.05 -1.79 [14C]O[18O] [18O]2(g) -16.46 -18.75 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.41 -13.25 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.55 -7.85 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.34 -5.15 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.24 -10.55 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.21 -124.07 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.37 -39.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.46 -13.35 -2.89 O2 O[18O](g) -13.16 -16.05 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 46. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 45. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1.9500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 2.09e-017 2.09e-017 4.19e-014 Ca[14C]O2[18O](s) 1.29e-019 1.29e-019 2.58e-016 Ca[14C]O[18O]2(s) 2.65e-022 2.65e-022 5.29e-019 Ca[14C][18O]3(s) 1.81e-025 1.80e-025 3.62e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9908 permil R(13C) 1.11562e-002 -2.1483 permil R(14C) 4.23255e-014 3.5994 pmc R(18O) H2O(l) 1.99519e-003 -4.9923 permil R(18O) OH- 1.92122e-003 -41.88 permil R(18O) H3O+ 2.04132e-003 18.016 permil R(18O) O2(aq) 1.99519e-003 -4.9923 permil R(13C) CO2(aq) 1.10763e-002 -9.2895 permil R(14C) CO2(aq) 4.17214e-014 3.5481 pmc R(18O) CO2(aq) 2.07916e-003 36.882 permil R(18O) HCO3- 1.99519e-003 -4.9923 permil R(13C) HCO3- 1.11727e-002 -0.67047 permil R(14C) HCO3- 4.24505e-014 3.6101 pmc R(18O) CO3-2 1.99519e-003 -4.9923 permil R(13C) CO3-2 1.11567e-002 -2.1046 permil R(14C) CO3-2 4.23287e-014 3.5997 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11948e-002 1.3089 permil R(14C) Calcite 4.26188e-014 3.6244 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7297e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.515e-005 6.496e-005 [14C] 2.472e-016 2.465e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.175 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.091e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.912 -123.912 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.678e-040 H2 3.339e-040 3.345e-040 -39.476 -39.476 0.001 (0) O(0) 7.441e-014 O2 3.706e-014 3.712e-014 -13.431 -13.430 0.001 (0) O[18O] 1.479e-016 1.481e-016 -15.830 -15.829 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.868 -125.867 0.001 (0) [13C](4) 6.515e-005 H[13C]O3- 5.255e-005 4.808e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C]O[18O]O- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.587e-008 4.594e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.125e-008 2.189e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-010 1.310e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.292 -137.291 0.001 (0) [14C](4) 2.472e-016 H[14C]O3- 1.997e-016 1.827e-016 -15.700 -15.738 -0.039 (0) [14C]O2 4.155e-017 4.161e-017 -16.381 -16.381 0.001 (0) CaH[14C]O3+ 4.216e-018 3.868e-018 -17.375 -17.413 -0.037 (0) H[14C][18O]O2- 3.984e-019 3.645e-019 -18.400 -18.438 -0.039 (0) H[14C]O[18O]O- 3.984e-019 3.645e-019 -18.400 -18.438 -0.039 (0) H[14C]O2[18O]- 3.984e-019 3.645e-019 -18.400 -18.438 -0.039 (0) Ca[14C]O3 2.311e-019 2.315e-019 -18.636 -18.635 0.001 (0) [14C]O[18O] 1.728e-019 1.730e-019 -18.763 -18.762 0.001 (0) [14C]O3-2 1.186e-019 8.306e-020 -18.926 -19.081 -0.155 (0) CaH[14C]O2[18O]+ 8.412e-021 7.717e-021 -20.075 -20.113 -0.037 (0) CaH[14C][18O]O2+ 8.412e-021 7.717e-021 -20.075 -20.113 -0.037 (0) CaH[14C]O[18O]O+ 8.412e-021 7.717e-021 -20.075 -20.113 -0.037 (0) Ca[14C]O2[18O] 1.383e-021 1.386e-021 -20.859 -20.858 0.001 (0) H[14C][18O]2O- 7.948e-022 7.272e-022 -21.100 -21.138 -0.039 (0) H[14C][18O]O[18O]- 7.948e-022 7.272e-022 -21.100 -21.138 -0.039 (0) H[14C]O[18O]2- 7.948e-022 7.272e-022 -21.100 -21.138 -0.039 (0) [14C]O2[18O]-2 7.097e-022 4.972e-022 -21.149 -21.303 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.482e-016 O[18O] 1.479e-016 1.481e-016 -15.830 -15.829 0.001 (0) [18O]2 1.475e-019 1.478e-019 -18.831 -18.830 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.01 -125.87 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.28 -21.78 -1.50 [14C][18O]2 [14C]H4(g) -134.43 -137.29 -2.86 [14C]H4 [14C]O2(g) -14.91 -16.38 -1.47 [14C]O2 [14C]O[18O](g) -17.29 -19.08 -1.79 [14C]O[18O] [18O]2(g) -16.54 -18.83 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.44 -13.29 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.59 -7.89 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.38 -5.19 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.28 -10.59 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.05 -123.91 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.33 -39.48 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.54 -13.43 -2.89 O2 O[18O](g) -13.24 -16.13 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 47. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 46. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.0000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.93e-017 1.93e-017 3.86e-014 Ca[14C]O2[18O](s) 1.19e-019 1.19e-019 2.38e-016 Ca[14C]O[18O]2(s) 2.44e-022 2.44e-022 4.88e-019 Ca[14C][18O]3(s) 1.67e-025 1.66e-025 3.34e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9907 permil R(13C) 1.11568e-002 -2.0886 permil R(14C) 3.89914e-014 3.3159 pmc R(18O) H2O(l) 1.99519e-003 -4.9922 permil R(18O) OH- 1.92122e-003 -41.879 permil R(18O) H3O+ 2.04133e-003 18.016 permil R(18O) O2(aq) 1.99519e-003 -4.9922 permil R(13C) CO2(aq) 1.10770e-002 -9.2303 permil R(14C) CO2(aq) 3.84349e-014 3.2686 pmc R(18O) CO2(aq) 2.07916e-003 36.882 permil R(18O) HCO3- 1.99519e-003 -4.9922 permil R(13C) HCO3- 1.11734e-002 -0.61068 permil R(14C) HCO3- 3.91066e-014 3.3257 pmc R(18O) CO3-2 1.99519e-003 -4.9922 permil R(13C) CO3-2 1.11573e-002 -2.0449 permil R(14C) CO3-2 3.89944e-014 3.3162 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11955e-002 1.3688 permil R(14C) Calcite 3.92617e-014 3.3389 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2666e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.2204e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7081e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.515e-005 6.496e-005 [14C] 2.277e-016 2.270e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.159 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.105e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.785 -123.784 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 7.187e-040 H2 3.594e-040 3.599e-040 -39.444 -39.444 0.001 (0) O(0) 6.424e-014 O2 3.199e-014 3.204e-014 -13.495 -13.494 0.001 (0) O[18O] 1.277e-016 1.279e-016 -15.894 -15.893 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.740 -125.740 0.001 (0) [13C](4) 6.515e-005 H[13C]O3- 5.255e-005 4.808e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.587e-008 4.594e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.125e-008 2.189e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.200 -137.199 0.001 (0) [14C](4) 2.277e-016 H[14C]O3- 1.839e-016 1.683e-016 -15.735 -15.774 -0.039 (0) [14C]O2 3.827e-017 3.834e-017 -16.417 -16.416 0.001 (0) CaH[14C]O3+ 3.884e-018 3.563e-018 -17.411 -17.448 -0.037 (0) H[14C][18O]O2- 3.670e-019 3.357e-019 -18.435 -18.474 -0.039 (0) H[14C]O[18O]O- 3.670e-019 3.357e-019 -18.435 -18.474 -0.039 (0) H[14C]O2[18O]- 3.670e-019 3.357e-019 -18.435 -18.474 -0.039 (0) Ca[14C]O3 2.129e-019 2.133e-019 -18.672 -18.671 0.001 (0) [14C]O[18O] 1.592e-019 1.594e-019 -18.798 -18.797 0.001 (0) [14C]O3-2 1.092e-019 7.652e-020 -18.962 -19.116 -0.155 (0) CaH[14C]O2[18O]+ 7.750e-021 7.109e-021 -20.111 -20.148 -0.037 (0) CaH[14C][18O]O2+ 7.750e-021 7.109e-021 -20.111 -20.148 -0.037 (0) CaH[14C]O[18O]O+ 7.750e-021 7.109e-021 -20.111 -20.148 -0.037 (0) Ca[14C]O2[18O] 1.275e-021 1.277e-021 -20.895 -20.894 0.001 (0) H[14C][18O]O[18O]- 7.322e-022 6.699e-022 -21.135 -21.174 -0.039 (0) H[14C]O[18O]2- 7.322e-022 6.699e-022 -21.135 -21.174 -0.039 (0) H[14C][18O]2O- 7.322e-022 6.699e-022 -21.135 -21.174 -0.039 (0) [14C]O2[18O]-2 6.538e-022 4.580e-022 -21.185 -21.339 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.279e-016 O[18O] 1.277e-016 1.279e-016 -15.894 -15.893 0.001 (0) [18O]2 1.274e-019 1.276e-019 -18.895 -18.894 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.88 -125.74 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.31 -21.82 -1.50 [14C][18O]2 [14C]H4(g) -134.34 -137.20 -2.86 [14C]H4 [14C]O2(g) -14.95 -16.42 -1.47 [14C]O2 [14C]O[18O](g) -17.33 -19.12 -1.79 [14C]O[18O] [18O]2(g) -16.60 -18.89 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.48 -13.32 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.62 -7.92 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.41 -5.22 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.31 -10.62 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.92 -123.78 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.29 -39.44 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.60 -13.49 -2.89 O2 O[18O](g) -13.30 -16.19 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 48. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 47. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.0500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.78e-017 1.78e-017 3.55e-014 Ca[14C]O2[18O](s) 1.09e-019 1.09e-019 2.19e-016 Ca[14C]O[18O]2(s) 2.25e-022 2.25e-022 4.49e-019 Ca[14C][18O]3(s) 1.54e-025 1.53e-025 3.07e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9905 permil R(13C) 1.11575e-002 -2.0336 permil R(14C) 3.59200e-014 3.0547 pmc R(18O) H2O(l) 1.99519e-003 -4.9921 permil R(18O) OH- 1.92122e-003 -41.879 permil R(18O) H3O+ 2.04133e-003 18.016 permil R(18O) O2(aq) 1.99519e-003 -4.9921 permil R(13C) CO2(aq) 1.10776e-002 -9.1756 permil R(14C) CO2(aq) 3.54073e-014 3.0111 pmc R(18O) CO2(aq) 2.07916e-003 36.882 permil R(18O) HCO3- 1.99519e-003 -4.9921 permil R(13C) HCO3- 1.11740e-002 -0.55558 permil R(14C) HCO3- 3.60261e-014 3.0637 pmc R(18O) CO3-2 1.99519e-003 -4.9921 permil R(13C) CO3-2 1.11580e-002 -1.9899 permil R(14C) CO3-2 3.59228e-014 3.0549 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11961e-002 1.424 permil R(14C) Calcite 3.61689e-014 3.0759 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2448e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6244e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.516e-005 6.497e-005 [14C] 2.098e-016 2.092e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.158 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.099e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.777 -123.776 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 7.219e-040 H2 3.610e-040 3.615e-040 -39.443 -39.442 0.001 (0) O(0) 6.367e-014 O2 3.171e-014 3.176e-014 -13.499 -13.498 0.001 (0) O[18O] 1.265e-016 1.267e-016 -15.898 -15.897 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.733 -125.732 0.001 (0) [13C](4) 6.516e-005 H[13C]O3- 5.256e-005 4.808e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.587e-008 4.595e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.228 -137.227 0.001 (0) [14C](4) 2.098e-016 H[14C]O3- 1.694e-016 1.550e-016 -15.771 -15.810 -0.039 (0) [14C]O2 3.526e-017 3.532e-017 -16.453 -16.452 0.001 (0) CaH[14C]O3+ 3.578e-018 3.282e-018 -17.446 -17.484 -0.037 (0) H[14C][18O]O2- 3.381e-019 3.093e-019 -18.471 -18.510 -0.039 (0) H[14C]O[18O]O- 3.381e-019 3.093e-019 -18.471 -18.510 -0.039 (0) H[14C]O2[18O]- 3.381e-019 3.093e-019 -18.471 -18.510 -0.039 (0) Ca[14C]O3 1.962e-019 1.965e-019 -18.707 -18.707 0.001 (0) [14C]O[18O] 1.466e-019 1.469e-019 -18.834 -18.833 0.001 (0) [14C]O3-2 1.006e-019 7.049e-020 -18.997 -19.152 -0.155 (0) CaH[14C]O2[18O]+ 7.139e-021 6.549e-021 -20.146 -20.184 -0.037 (0) CaH[14C][18O]O2+ 7.139e-021 6.549e-021 -20.146 -20.184 -0.037 (0) CaH[14C]O[18O]O+ 7.139e-021 6.549e-021 -20.146 -20.184 -0.037 (0) Ca[14C]O2[18O] 1.174e-021 1.176e-021 -20.930 -20.930 0.001 (0) H[14C]O[18O]2- 6.745e-022 6.171e-022 -21.171 -21.210 -0.039 (0) H[14C][18O]2O- 6.745e-022 6.171e-022 -21.171 -21.210 -0.039 (0) H[14C][18O]O[18O]- 6.745e-022 6.171e-022 -21.171 -21.210 -0.039 (0) [14C]O2[18O]-2 6.023e-022 4.219e-022 -21.220 -21.375 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.268e-016 O[18O] 1.265e-016 1.267e-016 -15.898 -15.897 0.001 (0) [18O]2 1.262e-019 1.264e-019 -18.899 -18.898 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.87 -125.73 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.35 -21.85 -1.50 [14C][18O]2 [14C]H4(g) -134.37 -137.23 -2.86 [14C]H4 [14C]O2(g) -14.98 -16.45 -1.47 [14C]O2 [14C]O[18O](g) -17.36 -19.15 -1.79 [14C]O[18O] [18O]2(g) -16.61 -18.90 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.51 -13.36 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.66 -7.96 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.45 -5.26 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.35 -10.66 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.92 -123.78 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.29 -39.44 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.61 -13.50 -2.89 O2 O[18O](g) -13.31 -16.20 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 49. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 48. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.1000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.64e-017 1.64e-017 3.27e-014 Ca[14C]O2[18O](s) 1.01e-019 1.01e-019 2.02e-016 Ca[14C]O[18O]2(s) 2.07e-022 2.07e-022 4.14e-019 Ca[14C][18O]3(s) 1.42e-025 1.41e-025 2.83e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9904 permil R(13C) 1.11580e-002 -1.9829 permil R(14C) 3.30905e-014 2.8141 pmc R(18O) H2O(l) 1.99519e-003 -4.9919 permil R(18O) OH- 1.92122e-003 -41.879 permil R(18O) H3O+ 2.04133e-003 18.016 permil R(18O) O2(aq) 1.99519e-003 -4.9919 permil R(13C) CO2(aq) 1.10782e-002 -9.1253 permil R(14C) CO2(aq) 3.26182e-014 2.7739 pmc R(18O) CO2(aq) 2.07916e-003 36.882 permil R(18O) HCO3- 1.99519e-003 -4.9919 permil R(13C) HCO3- 1.11746e-002 -0.5048 permil R(14C) HCO3- 3.31883e-014 2.8224 pmc R(18O) CO3-2 1.99519e-003 -4.9919 permil R(13C) CO3-2 1.11585e-002 -1.9392 permil R(14C) CO3-2 3.30931e-014 2.8143 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11967e-002 1.4749 permil R(14C) Calcite 3.33199e-014 2.8336 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2861e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5647e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.516e-005 6.497e-005 [14C] 1.932e-016 1.927e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.123 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.095e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 60 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.493 -123.492 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 8.504e-040 H2 4.252e-040 4.259e-040 -39.371 -39.371 0.001 (0) O(0) 4.588e-014 O2 2.285e-014 2.289e-014 -13.641 -13.640 0.001 (0) O[18O] 9.118e-017 9.133e-017 -16.040 -16.039 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.448 -125.447 0.001 (0) [13C](4) 6.516e-005 H[13C]O3- 5.256e-005 4.808e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.587e-008 4.595e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.979 -136.978 0.001 (0) [14C](4) 1.932e-016 H[14C]O3- 1.561e-016 1.428e-016 -15.807 -15.845 -0.039 (0) [14C]O2 3.248e-017 3.253e-017 -16.488 -16.488 0.001 (0) CaH[14C]O3+ 3.296e-018 3.024e-018 -17.482 -17.519 -0.037 (0) H[14C][18O]O2- 3.114e-019 2.849e-019 -18.507 -18.545 -0.039 (0) H[14C]O[18O]O- 3.114e-019 2.849e-019 -18.507 -18.545 -0.039 (0) H[14C]O2[18O]- 3.114e-019 2.849e-019 -18.507 -18.545 -0.039 (0) Ca[14C]O3 1.807e-019 1.810e-019 -18.743 -18.742 0.001 (0) [14C]O[18O] 1.351e-019 1.353e-019 -18.869 -18.869 0.001 (0) [14C]O3-2 9.270e-020 6.494e-020 -19.033 -19.187 -0.155 (0) CaH[14C]O2[18O]+ 6.577e-021 6.033e-021 -20.182 -20.219 -0.037 (0) CaH[14C][18O]O2+ 6.577e-021 6.033e-021 -20.182 -20.219 -0.037 (0) CaH[14C]O[18O]O+ 6.577e-021 6.033e-021 -20.182 -20.219 -0.037 (0) Ca[14C]O2[18O] 1.082e-021 1.083e-021 -20.966 -20.965 0.001 (0) H[14C][18O]2O- 6.214e-022 5.685e-022 -21.207 -21.245 -0.039 (0) H[14C][18O]O[18O]- 6.214e-022 5.685e-022 -21.207 -21.245 -0.039 (0) H[14C]O[18O]2- 6.214e-022 5.685e-022 -21.207 -21.245 -0.039 (0) [14C]O2[18O]-2 5.549e-022 3.887e-022 -21.256 -21.410 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 9.136e-017 O[18O] 9.118e-017 9.133e-017 -16.040 -16.039 0.001 (0) [18O]2 9.096e-020 9.111e-020 -19.041 -19.040 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.59 -125.45 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.38 -21.89 -1.50 [14C][18O]2 [14C]H4(g) -134.12 -136.98 -2.86 [14C]H4 [14C]O2(g) -15.02 -16.49 -1.47 [14C]O2 [14C]O[18O](g) -17.40 -19.19 -1.79 [14C]O[18O] [18O]2(g) -16.75 -19.04 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.55 -13.39 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.70 -7.99 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.48 -5.29 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.38 -10.69 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.63 -123.49 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.22 -39.37 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.75 -13.64 -2.89 O2 O[18O](g) -13.45 -16.34 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 50. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 49. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.1500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.51e-017 1.51e-017 3.02e-014 Ca[14C]O2[18O](s) 9.29e-020 9.29e-020 1.86e-016 Ca[14C]O[18O]2(s) 1.91e-022 1.91e-022 3.81e-019 Ca[14C][18O]3(s) 1.30e-025 1.29e-025 2.61e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9903 permil R(13C) 1.11586e-002 -1.9362 permil R(14C) 3.04839e-014 2.5924 pmc R(18O) H2O(l) 1.99519e-003 -4.9918 permil R(18O) OH- 1.92122e-003 -41.879 permil R(18O) H3O+ 2.04133e-003 18.016 permil R(18O) O2(aq) 1.99519e-003 -4.9918 permil R(13C) CO2(aq) 1.10787e-002 -9.0789 permil R(14C) CO2(aq) 3.00488e-014 2.5554 pmc R(18O) CO2(aq) 2.07916e-003 36.882 permil R(18O) HCO3- 1.99519e-003 -4.9918 permil R(13C) HCO3- 1.11751e-002 -0.45802 permil R(14C) HCO3- 3.05740e-014 2.6001 pmc R(18O) CO3-2 1.99519e-003 -4.9918 permil R(13C) CO3-2 1.11590e-002 -1.8924 permil R(14C) CO3-2 3.04863e-014 2.5926 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11972e-002 1.5217 permil R(14C) Calcite 3.06952e-014 2.6104 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -7.6605e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.655e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.516e-005 6.497e-005 [14C] 1.780e-016 1.775e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.134 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.089e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.584 -123.583 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 8.070e-040 H2 4.035e-040 4.042e-040 -39.394 -39.393 0.001 (0) O(0) 5.095e-014 O2 2.538e-014 2.542e-014 -13.596 -13.595 0.001 (0) O[18O] 1.013e-016 1.014e-016 -15.995 -15.994 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.539 -125.538 0.001 (0) [13C](4) 6.516e-005 H[13C]O3- 5.256e-005 4.809e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.587e-008 4.595e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.215e-009 2.031e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-009 2.031e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-009 2.031e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.106 -137.105 0.001 (0) [14C](4) 1.780e-016 H[14C]O3- 1.438e-016 1.316e-016 -15.842 -15.881 -0.039 (0) [14C]O2 2.992e-017 2.997e-017 -16.524 -16.523 0.001 (0) CaH[14C]O3+ 3.037e-018 2.786e-018 -17.518 -17.555 -0.037 (0) H[14C][18O]O2- 2.869e-019 2.625e-019 -18.542 -18.581 -0.039 (0) H[14C]O[18O]O- 2.869e-019 2.625e-019 -18.542 -18.581 -0.039 (0) H[14C]O2[18O]- 2.869e-019 2.625e-019 -18.542 -18.581 -0.039 (0) Ca[14C]O3 1.665e-019 1.667e-019 -18.779 -18.778 0.001 (0) [14C]O[18O] 1.244e-019 1.246e-019 -18.905 -18.904 0.001 (0) [14C]O3-2 8.540e-020 5.982e-020 -19.069 -19.223 -0.155 (0) CaH[14C]O2[18O]+ 6.059e-021 5.558e-021 -20.218 -20.255 -0.037 (0) CaH[14C][18O]O2+ 6.059e-021 5.558e-021 -20.218 -20.255 -0.037 (0) CaH[14C]O[18O]O+ 6.059e-021 5.558e-021 -20.218 -20.255 -0.037 (0) Ca[14C]O2[18O] 9.964e-022 9.981e-022 -21.002 -21.001 0.001 (0) H[14C][18O]O[18O]- 5.724e-022 5.237e-022 -21.242 -21.281 -0.039 (0) H[14C]O[18O]2- 5.724e-022 5.237e-022 -21.242 -21.281 -0.039 (0) H[14C][18O]2O- 5.724e-022 5.237e-022 -21.242 -21.281 -0.039 (0) [14C]O2[18O]-2 5.111e-022 3.581e-022 -21.291 -21.446 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.015e-016 O[18O] 1.013e-016 1.014e-016 -15.995 -15.994 0.001 (0) [18O]2 1.010e-019 1.012e-019 -18.996 -18.995 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.68 -125.54 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.42 -21.92 -1.50 [14C][18O]2 [14C]H4(g) -134.25 -137.11 -2.86 [14C]H4 [14C]O2(g) -15.05 -16.52 -1.47 [14C]O2 [14C]O[18O](g) -17.44 -19.22 -1.79 [14C]O[18O] [18O]2(g) -16.70 -18.99 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.58 -13.43 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.73 -8.03 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.52 -5.33 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.42 -10.73 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.72 -123.58 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.24 -39.39 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.70 -13.59 -2.89 O2 O[18O](g) -13.40 -16.29 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 51. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 50. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.2000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.39e-017 1.39e-017 2.78e-014 Ca[14C]O2[18O](s) 8.56e-020 8.56e-020 1.71e-016 Ca[14C]O[18O]2(s) 1.76e-022 1.76e-022 3.51e-019 Ca[14C][18O]3(s) 1.20e-025 1.19e-025 2.40e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9901 permil R(13C) 1.11590e-002 -1.8931 permil R(14C) 2.80826e-014 2.3882 pmc R(18O) H2O(l) 1.99519e-003 -4.9916 permil R(18O) OH- 1.92122e-003 -41.879 permil R(18O) H3O+ 2.04133e-003 18.016 permil R(18O) O2(aq) 1.99519e-003 -4.9916 permil R(13C) CO2(aq) 1.10792e-002 -9.0362 permil R(14C) CO2(aq) 2.76818e-014 2.3541 pmc R(18O) CO2(aq) 2.07916e-003 36.882 permil R(18O) HCO3- 1.99519e-003 -4.9916 permil R(13C) HCO3- 1.11756e-002 -0.4149 permil R(14C) HCO3- 2.81656e-014 2.3953 pmc R(18O) CO3-2 1.99519e-003 -4.9916 permil R(13C) CO3-2 1.11595e-002 -1.8494 permil R(14C) CO3-2 2.80848e-014 2.3884 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11977e-002 1.5649 permil R(14C) Calcite 2.82773e-014 2.4048 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.255e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6209e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.517e-005 6.498e-005 [14C] 1.640e-016 1.635e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.184 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.107e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.982 -123.981 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.417e-040 H2 3.209e-040 3.214e-040 -39.494 -39.493 0.001 (0) O(0) 8.058e-014 O2 4.013e-014 4.019e-014 -13.397 -13.396 0.001 (0) O[18O] 1.601e-016 1.604e-016 -15.796 -15.795 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.937 -125.936 0.001 (0) [13C](4) 6.517e-005 H[13C]O3- 5.256e-005 4.809e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.588e-008 4.595e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.539 -137.539 0.001 (0) [14C](4) 1.640e-016 H[14C]O3- 1.325e-016 1.212e-016 -15.878 -15.917 -0.039 (0) [14C]O2 2.757e-017 2.761e-017 -16.560 -16.559 0.001 (0) CaH[14C]O3+ 2.797e-018 2.566e-018 -17.553 -17.591 -0.037 (0) H[14C][18O]O2- 2.643e-019 2.418e-019 -18.578 -18.617 -0.039 (0) H[14C]O[18O]O- 2.643e-019 2.418e-019 -18.578 -18.617 -0.039 (0) H[14C]O2[18O]- 2.643e-019 2.418e-019 -18.578 -18.617 -0.039 (0) Ca[14C]O3 1.534e-019 1.536e-019 -18.814 -18.814 0.001 (0) [14C]O[18O] 1.146e-019 1.148e-019 -18.941 -18.940 0.001 (0) [14C]O3-2 7.867e-020 5.511e-020 -19.104 -19.259 -0.155 (0) CaH[14C]O2[18O]+ 5.581e-021 5.120e-021 -20.253 -20.291 -0.037 (0) CaH[14C][18O]O2+ 5.581e-021 5.120e-021 -20.253 -20.291 -0.037 (0) CaH[14C]O[18O]O+ 5.581e-021 5.120e-021 -20.253 -20.291 -0.037 (0) Ca[14C]O2[18O] 9.179e-022 9.194e-022 -21.037 -21.036 0.001 (0) H[14C]O[18O]2- 5.274e-022 4.825e-022 -21.278 -21.317 -0.039 (0) H[14C][18O]2O- 5.274e-022 4.825e-022 -21.278 -21.317 -0.039 (0) H[14C][18O]O[18O]- 5.274e-022 4.825e-022 -21.278 -21.317 -0.039 (0) [14C]O2[18O]-2 4.709e-022 3.299e-022 -21.327 -21.482 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.604e-016 O[18O] 1.601e-016 1.604e-016 -15.796 -15.795 0.001 (0) [18O]2 1.597e-019 1.600e-019 -18.797 -18.796 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.08 -125.94 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.46 -21.96 -1.50 [14C][18O]2 [14C]H4(g) -134.68 -137.54 -2.86 [14C]H4 [14C]O2(g) -15.09 -16.56 -1.47 [14C]O2 [14C]O[18O](g) -17.47 -19.26 -1.79 [14C]O[18O] [18O]2(g) -16.51 -18.80 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.62 -13.46 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.77 -8.06 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.56 -5.36 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.45 -10.76 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.12 -123.98 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.34 -39.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.50 -13.40 -2.89 O2 O[18O](g) -13.20 -16.10 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 52. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 51. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.2500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.28e-017 1.28e-017 2.56e-014 Ca[14C]O2[18O](s) 7.88e-020 7.88e-020 1.58e-016 Ca[14C]O[18O]2(s) 1.62e-022 1.62e-022 3.24e-019 Ca[14C][18O]3(s) 1.11e-025 1.10e-025 2.21e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.99 permil R(13C) 1.11595e-002 -1.8535 permil R(14C) 2.58705e-014 2.2001 pmc R(18O) H2O(l) 1.99519e-003 -4.9915 permil R(18O) OH- 1.92122e-003 -41.879 permil R(18O) H3O+ 2.04133e-003 18.016 permil R(18O) O2(aq) 1.99519e-003 -4.9915 permil R(13C) CO2(aq) 1.10796e-002 -8.9968 permil R(14C) CO2(aq) 2.55013e-014 2.1687 pmc R(18O) CO2(aq) 2.07916e-003 36.882 permil R(18O) HCO3- 1.99519e-003 -4.9915 permil R(13C) HCO3- 1.11760e-002 -0.37517 permil R(14C) HCO3- 2.59469e-014 2.2066 pmc R(18O) CO3-2 1.99519e-003 -4.9915 permil R(13C) CO3-2 1.11600e-002 -1.8097 permil R(14C) CO3-2 2.58725e-014 2.2003 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11981e-002 1.6047 permil R(14C) Calcite 2.60498e-014 2.2153 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2421e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 4.4409e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7585e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.517e-005 6.498e-005 [14C] 1.511e-016 1.506e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.162 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.112e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.811 -123.811 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 7.078e-040 H2 3.539e-040 3.545e-040 -39.451 -39.450 0.001 (0) O(0) 6.623e-014 O2 3.298e-014 3.304e-014 -13.482 -13.481 0.001 (0) O[18O] 1.316e-016 1.318e-016 -15.881 -15.880 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.767 -125.766 0.001 (0) [13C](4) 6.517e-005 H[13C]O3- 5.257e-005 4.809e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.588e-008 4.595e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.405 -137.404 0.001 (0) [14C](4) 1.511e-016 H[14C]O3- 1.220e-016 1.117e-016 -15.913 -15.952 -0.039 (0) [14C]O2 2.539e-017 2.544e-017 -16.595 -16.595 0.001 (0) CaH[14C]O3+ 2.577e-018 2.364e-018 -17.589 -17.626 -0.037 (0) H[14C][18O]O2- 2.435e-019 2.228e-019 -18.614 -18.652 -0.039 (0) H[14C]O[18O]O- 2.435e-019 2.228e-019 -18.614 -18.652 -0.039 (0) H[14C]O2[18O]- 2.435e-019 2.228e-019 -18.614 -18.652 -0.039 (0) Ca[14C]O3 1.413e-019 1.415e-019 -18.850 -18.849 0.001 (0) [14C]O[18O] 1.056e-019 1.058e-019 -18.976 -18.976 0.001 (0) [14C]O3-2 7.247e-020 5.077e-020 -19.140 -19.294 -0.155 (0) CaH[14C]O2[18O]+ 5.142e-021 4.717e-021 -20.289 -20.326 -0.037 (0) CaH[14C][18O]O2+ 5.142e-021 4.717e-021 -20.289 -20.326 -0.037 (0) CaH[14C]O[18O]O+ 5.142e-021 4.717e-021 -20.289 -20.326 -0.037 (0) Ca[14C]O2[18O] 8.456e-022 8.470e-022 -21.073 -21.072 0.001 (0) H[14C][18O]2O- 4.858e-022 4.445e-022 -21.314 -21.352 -0.039 (0) H[14C][18O]O[18O]- 4.858e-022 4.445e-022 -21.314 -21.352 -0.039 (0) H[14C]O[18O]2- 4.858e-022 4.445e-022 -21.314 -21.352 -0.039 (0) [14C]O2[18O]-2 4.338e-022 3.039e-022 -21.363 -21.517 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.319e-016 O[18O] 1.316e-016 1.318e-016 -15.881 -15.880 0.001 (0) [18O]2 1.313e-019 1.315e-019 -18.882 -18.881 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.91 -125.77 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.49 -21.99 -1.50 [14C][18O]2 [14C]H4(g) -134.54 -137.40 -2.86 [14C]H4 [14C]O2(g) -15.13 -16.59 -1.47 [14C]O2 [14C]O[18O](g) -17.51 -19.29 -1.79 [14C]O[18O] [18O]2(g) -16.59 -18.88 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.65 -13.50 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.80 -8.10 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.59 -5.40 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.49 -10.80 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.95 -123.81 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.30 -39.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.59 -13.48 -2.89 O2 O[18O](g) -13.29 -16.18 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 53. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 52. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.3000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.18e-017 1.18e-017 2.36e-014 Ca[14C]O2[18O](s) 7.26e-020 7.26e-020 1.45e-016 Ca[14C]O[18O]2(s) 1.49e-022 1.49e-022 2.98e-019 Ca[14C][18O]3(s) 1.02e-025 1.01e-025 2.04e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9898 permil R(13C) 1.11599e-002 -1.8169 permil R(14C) 2.38327e-014 2.0268 pmc R(18O) H2O(l) 1.99519e-003 -4.9914 permil R(18O) OH- 1.92122e-003 -41.879 permil R(18O) H3O+ 2.04133e-003 18.017 permil R(18O) O2(aq) 1.99519e-003 -4.9914 permil R(13C) CO2(aq) 1.10800e-002 -8.9605 permil R(14C) CO2(aq) 2.34925e-014 1.9979 pmc R(18O) CO2(aq) 2.07916e-003 36.883 permil R(18O) HCO3- 1.99519e-003 -4.9914 permil R(13C) HCO3- 1.11764e-002 -0.33856 permil R(14C) HCO3- 2.39030e-014 2.0328 pmc R(18O) CO3-2 1.99519e-003 -4.9914 permil R(13C) CO3-2 1.11604e-002 -1.7732 permil R(14C) CO3-2 2.38345e-014 2.0269 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11986e-002 1.6414 permil R(14C) Calcite 2.39978e-014 2.0408 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2652e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5715e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.517e-005 6.498e-005 [14C] 1.392e-016 1.388e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.159 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.111e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 39 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.785 -123.784 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 7.186e-040 H2 3.593e-040 3.599e-040 -39.445 -39.444 0.001 (0) O(0) 6.426e-014 O2 3.200e-014 3.206e-014 -13.495 -13.494 0.001 (0) O[18O] 1.277e-016 1.279e-016 -15.894 -15.893 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.741 -125.740 0.001 (0) [13C](4) 6.517e-005 H[13C]O3- 5.257e-005 4.809e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.414 -137.413 0.001 (0) [14C](4) 1.392e-016 H[14C]O3- 1.124e-016 1.029e-016 -15.949 -15.988 -0.039 (0) [14C]O2 2.339e-017 2.343e-017 -16.631 -16.630 0.001 (0) CaH[14C]O3+ 2.374e-018 2.178e-018 -17.625 -17.662 -0.037 (0) H[14C][18O]O2- 2.243e-019 2.052e-019 -18.649 -18.688 -0.039 (0) H[14C]O[18O]O- 2.243e-019 2.052e-019 -18.649 -18.688 -0.039 (0) H[14C]O2[18O]- 2.243e-019 2.052e-019 -18.649 -18.688 -0.039 (0) Ca[14C]O3 1.301e-019 1.304e-019 -18.886 -18.885 0.001 (0) [14C]O[18O] 9.728e-020 9.744e-020 -19.012 -19.011 0.001 (0) [14C]O3-2 6.676e-020 4.677e-020 -19.175 -19.330 -0.155 (0) CaH[14C]O2[18O]+ 4.737e-021 4.345e-021 -20.325 -20.362 -0.037 (0) CaH[14C][18O]O2+ 4.737e-021 4.345e-021 -20.325 -20.362 -0.037 (0) CaH[14C]O[18O]O+ 4.737e-021 4.345e-021 -20.325 -20.362 -0.037 (0) Ca[14C]O2[18O] 7.790e-022 7.803e-022 -21.108 -21.108 0.001 (0) H[14C][18O]O[18O]- 4.475e-022 4.094e-022 -21.349 -21.388 -0.039 (0) H[14C]O[18O]2- 4.475e-022 4.094e-022 -21.349 -21.388 -0.039 (0) H[14C][18O]2O- 4.475e-022 4.094e-022 -21.349 -21.388 -0.039 (0) [14C]O2[18O]-2 3.996e-022 2.800e-022 -21.398 -21.553 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.280e-016 O[18O] 1.277e-016 1.279e-016 -15.894 -15.893 0.001 (0) [18O]2 1.274e-019 1.276e-019 -18.895 -18.894 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.88 -125.74 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.53 -22.03 -1.50 [14C][18O]2 [14C]H4(g) -134.55 -137.41 -2.86 [14C]H4 [14C]O2(g) -15.16 -16.63 -1.47 [14C]O2 [14C]O[18O](g) -17.54 -19.33 -1.79 [14C]O[18O] [18O]2(g) -16.60 -18.89 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.69 -13.54 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.84 -8.14 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.63 -5.44 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.53 -10.84 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.92 -123.78 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.29 -39.44 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.60 -13.49 -2.89 O2 O[18O](g) -13.30 -16.19 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 54. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 53. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.3500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.09e-017 1.09e-017 2.17e-014 Ca[14C]O2[18O](s) 6.69e-020 6.69e-020 1.34e-016 Ca[14C]O[18O]2(s) 1.37e-022 1.37e-022 2.75e-019 Ca[14C][18O]3(s) 9.40e-026 9.30e-026 1.88e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9897 permil R(13C) 1.11603e-002 -1.7832 permil R(14C) 2.19553e-014 1.8671 pmc R(18O) H2O(l) 1.99519e-003 -4.9912 permil R(18O) OH- 1.92123e-003 -41.879 permil R(18O) H3O+ 2.04133e-003 18.017 permil R(18O) O2(aq) 1.99519e-003 -4.9912 permil R(13C) CO2(aq) 1.10804e-002 -8.927 permil R(14C) CO2(aq) 2.16420e-014 1.8405 pmc R(18O) CO2(aq) 2.07916e-003 36.883 permil R(18O) HCO3- 1.99519e-003 -4.9912 permil R(13C) HCO3- 1.11768e-002 -0.30483 permil R(14C) HCO3- 2.20202e-014 1.8726 pmc R(18O) CO3-2 1.99519e-003 -4.9912 permil R(13C) CO3-2 1.11608e-002 -1.7395 permil R(14C) CO3-2 2.19570e-014 1.8673 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11989e-002 1.6752 permil R(14C) Calcite 2.21075e-014 1.8801 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7326e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.517e-005 6.498e-005 [14C] 1.282e-016 1.278e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.154 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.102e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.740 -123.740 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 7.373e-040 H2 3.686e-040 3.693e-040 -39.433 -39.433 0.001 (0) O(0) 6.104e-014 O2 3.040e-014 3.045e-014 -13.517 -13.516 0.001 (0) O[18O] 1.213e-016 1.215e-016 -15.916 -15.915 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.696 -125.695 0.001 (0) [13C](4) 6.517e-005 H[13C]O3- 5.257e-005 4.809e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.405 -137.404 0.001 (0) [14C](4) 1.282e-016 H[14C]O3- 1.036e-016 9.475e-017 -15.985 -16.023 -0.039 (0) [14C]O2 2.155e-017 2.159e-017 -16.667 -16.666 0.001 (0) CaH[14C]O3+ 2.187e-018 2.006e-018 -17.660 -17.698 -0.037 (0) H[14C][18O]O2- 2.066e-019 1.891e-019 -18.685 -18.723 -0.039 (0) H[14C]O[18O]O- 2.066e-019 1.891e-019 -18.685 -18.723 -0.039 (0) H[14C]O2[18O]- 2.066e-019 1.891e-019 -18.685 -18.723 -0.039 (0) Ca[14C]O3 1.199e-019 1.201e-019 -18.921 -18.920 0.001 (0) [14C]O[18O] 8.962e-020 8.976e-020 -19.048 -19.047 0.001 (0) [14C]O3-2 6.150e-020 4.309e-020 -19.211 -19.366 -0.155 (0) CaH[14C]O2[18O]+ 4.364e-021 4.003e-021 -20.360 -20.398 -0.037 (0) CaH[14C][18O]O2+ 4.364e-021 4.003e-021 -20.360 -20.398 -0.037 (0) CaH[14C]O[18O]O+ 4.364e-021 4.003e-021 -20.360 -20.398 -0.037 (0) Ca[14C]O2[18O] 7.176e-022 7.188e-022 -21.144 -21.143 0.001 (0) H[14C]O[18O]2- 4.123e-022 3.772e-022 -21.385 -21.423 -0.039 (0) H[14C][18O]2O- 4.123e-022 3.772e-022 -21.385 -21.423 -0.039 (0) H[14C][18O]O[18O]- 4.123e-022 3.772e-022 -21.385 -21.423 -0.039 (0) [14C]O2[18O]-2 3.681e-022 2.579e-022 -21.434 -21.589 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.216e-016 O[18O] 1.213e-016 1.215e-016 -15.916 -15.915 0.001 (0) [18O]2 1.210e-019 1.212e-019 -18.917 -18.916 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.84 -125.70 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.56 -22.07 -1.50 [14C][18O]2 [14C]H4(g) -134.54 -137.40 -2.86 [14C]H4 [14C]O2(g) -15.20 -16.67 -1.47 [14C]O2 [14C]O[18O](g) -17.58 -19.37 -1.79 [14C]O[18O] [18O]2(g) -16.63 -18.92 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.73 -13.57 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.87 -8.17 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.66 -5.47 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.56 -10.87 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.88 -123.74 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.28 -39.43 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.62 -13.52 -2.89 O2 O[18O](g) -13.32 -16.22 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 55. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 54. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.4000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.00e-017 1.00e-017 2.00e-014 Ca[14C]O2[18O](s) 6.16e-020 6.16e-020 1.23e-016 Ca[14C]O[18O]2(s) 1.27e-022 1.27e-022 2.53e-019 Ca[14C][18O]3(s) 8.66e-026 8.56e-026 1.73e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9896 permil R(13C) 1.11606e-002 -1.7522 permil R(14C) 2.02258e-014 1.72 pmc R(18O) H2O(l) 1.99519e-003 -4.9911 permil R(18O) OH- 1.92123e-003 -41.878 permil R(18O) H3O+ 2.04133e-003 18.017 permil R(18O) O2(aq) 1.99519e-003 -4.9911 permil R(13C) CO2(aq) 1.10807e-002 -8.8962 permil R(14C) CO2(aq) 1.99372e-014 1.6955 pmc R(18O) CO2(aq) 2.07916e-003 36.883 permil R(18O) HCO3- 1.99519e-003 -4.9911 permil R(13C) HCO3- 1.11771e-002 -0.27374 permil R(14C) HCO3- 2.02856e-014 1.7251 pmc R(18O) CO3-2 1.99519e-003 -4.9911 permil R(13C) CO3-2 1.11611e-002 -1.7084 permil R(14C) CO3-2 2.02274e-014 1.7202 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11993e-002 1.7064 permil R(14C) Calcite 2.03660e-014 1.732 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2555e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7719e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.518e-005 6.499e-005 [14C] 1.181e-016 1.178e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.139 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.098e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.623 -123.623 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 7.888e-040 H2 3.944e-040 3.950e-040 -39.404 -39.403 0.001 (0) O(0) 5.333e-014 O2 2.656e-014 2.660e-014 -13.576 -13.575 0.001 (0) O[18O] 1.060e-016 1.062e-016 -15.975 -15.974 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.579 -125.578 0.001 (0) [13C](4) 6.518e-005 H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.324 -137.323 0.001 (0) [14C](4) 1.181e-016 H[14C]O3- 9.541e-017 8.729e-017 -16.020 -16.059 -0.039 (0) [14C]O2 1.985e-017 1.989e-017 -16.702 -16.701 0.001 (0) CaH[14C]O3+ 2.015e-018 1.848e-018 -17.696 -17.733 -0.037 (0) H[14C][18O]O2- 1.904e-019 1.742e-019 -18.720 -18.759 -0.039 (0) H[14C]O[18O]O- 1.904e-019 1.742e-019 -18.720 -18.759 -0.039 (0) H[14C]O2[18O]- 1.904e-019 1.742e-019 -18.720 -18.759 -0.039 (0) Ca[14C]O3 1.105e-019 1.106e-019 -18.957 -18.956 0.001 (0) [14C]O[18O] 8.256e-020 8.269e-020 -19.083 -19.083 0.001 (0) [14C]O3-2 5.666e-020 3.969e-020 -19.247 -19.401 -0.155 (0) CaH[14C]O2[18O]+ 4.020e-021 3.688e-021 -20.396 -20.433 -0.037 (0) CaH[14C][18O]O2+ 4.020e-021 3.688e-021 -20.396 -20.433 -0.037 (0) CaH[14C]O[18O]O+ 4.020e-021 3.688e-021 -20.396 -20.433 -0.037 (0) Ca[14C]O2[18O] 6.611e-022 6.622e-022 -21.180 -21.179 0.001 (0) H[14C][18O]2O- 3.798e-022 3.475e-022 -21.420 -21.459 -0.039 (0) H[14C][18O]O[18O]- 3.798e-022 3.475e-022 -21.420 -21.459 -0.039 (0) H[14C]O[18O]2- 3.798e-022 3.475e-022 -21.420 -21.459 -0.039 (0) [14C]O2[18O]-2 3.391e-022 2.376e-022 -21.470 -21.624 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.062e-016 O[18O] 1.060e-016 1.062e-016 -15.975 -15.974 0.001 (0) [18O]2 1.057e-019 1.059e-019 -18.976 -18.975 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.72 -125.58 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.60 -22.10 -1.50 [14C][18O]2 [14C]H4(g) -134.46 -137.32 -2.86 [14C]H4 [14C]O2(g) -15.23 -16.70 -1.47 [14C]O2 [14C]O[18O](g) -17.61 -19.40 -1.79 [14C]O[18O] [18O]2(g) -16.68 -18.98 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.76 -13.61 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.91 -8.21 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.70 -5.51 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.60 -10.91 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.76 -123.62 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.25 -39.40 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.68 -13.58 -2.89 O2 O[18O](g) -13.38 -16.28 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 56. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 55. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.4500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 9.22e-018 9.22e-018 1.84e-014 Ca[14C]O2[18O](s) 5.68e-020 5.68e-020 1.14e-016 Ca[14C]O[18O]2(s) 1.17e-022 1.17e-022 2.33e-019 Ca[14C][18O]3(s) 7.97e-026 7.87e-026 1.59e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9894 permil R(13C) 1.11609e-002 -1.7236 permil R(14C) 1.86326e-014 1.5846 pmc R(18O) H2O(l) 1.99519e-003 -4.9909 permil R(18O) OH- 1.92123e-003 -41.878 permil R(18O) H3O+ 2.04133e-003 18.017 permil R(18O) O2(aq) 1.99519e-003 -4.9909 permil R(13C) CO2(aq) 1.10811e-002 -8.8678 permil R(14C) CO2(aq) 1.83667e-014 1.5619 pmc R(18O) CO2(aq) 2.07916e-003 36.883 permil R(18O) HCO3- 1.99519e-003 -4.9909 permil R(13C) HCO3- 1.11775e-002 -0.2451 permil R(14C) HCO3- 1.86876e-014 1.5892 pmc R(18O) CO3-2 1.99519e-003 -4.9909 permil R(13C) CO3-2 1.11614e-002 -1.6798 permil R(14C) CO3-2 1.86341e-014 1.5847 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11996e-002 1.7351 permil R(14C) Calcite 1.87617e-014 1.5955 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2516e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6463e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.518e-005 6.499e-005 [14C] 1.088e-016 1.085e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.139 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.542e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.624 -123.623 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 7.884e-040 H2 3.942e-040 3.949e-040 -39.404 -39.404 0.001 (0) O(0) 5.338e-014 O2 2.659e-014 2.663e-014 -13.575 -13.575 0.001 (0) O[18O] 1.061e-016 1.063e-016 -15.974 -15.974 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.579 -125.579 0.001 (0) [13C](4) 6.518e-005 H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.360 -137.359 0.001 (0) [14C](4) 1.088e-016 H[14C]O3- 8.790e-017 8.041e-017 -16.056 -16.095 -0.039 (0) [14C]O2 1.829e-017 1.832e-017 -16.738 -16.737 0.001 (0) CaH[14C]O3+ 1.856e-018 1.703e-018 -17.731 -17.769 -0.037 (0) H[14C][18O]O2- 1.754e-019 1.604e-019 -18.756 -18.795 -0.039 (0) H[14C]O[18O]O- 1.754e-019 1.604e-019 -18.756 -18.795 -0.039 (0) H[14C]O2[18O]- 1.754e-019 1.604e-019 -18.756 -18.795 -0.039 (0) Ca[14C]O3 1.018e-019 1.019e-019 -18.992 -18.992 0.001 (0) [14C]O[18O] 7.605e-020 7.618e-020 -19.119 -19.118 0.001 (0) [14C]O3-2 5.220e-020 3.657e-020 -19.282 -19.437 -0.155 (0) CaH[14C]O2[18O]+ 3.703e-021 3.397e-021 -20.431 -20.469 -0.037 (0) CaH[14C][18O]O2+ 3.703e-021 3.397e-021 -20.431 -20.469 -0.037 (0) CaH[14C]O[18O]O+ 3.703e-021 3.397e-021 -20.431 -20.469 -0.037 (0) Ca[14C]O2[18O] 6.090e-022 6.100e-022 -21.215 -21.215 0.001 (0) H[14C][18O]O[18O]- 3.499e-022 3.201e-022 -21.456 -21.495 -0.039 (0) H[14C]O[18O]2- 3.499e-022 3.201e-022 -21.456 -21.495 -0.039 (0) H[14C][18O]2O- 3.499e-022 3.201e-022 -21.456 -21.495 -0.039 (0) [14C]O2[18O]-2 3.124e-022 2.189e-022 -21.505 -21.660 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.063e-016 O[18O] 1.061e-016 1.063e-016 -15.974 -15.974 0.001 (0) [18O]2 1.058e-019 1.060e-019 -18.975 -18.975 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.72 -125.58 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.63 -22.14 -1.50 [14C][18O]2 [14C]H4(g) -134.50 -137.36 -2.86 [14C]H4 [14C]O2(g) -15.27 -16.74 -1.47 [14C]O2 [14C]O[18O](g) -17.65 -19.44 -1.79 [14C]O[18O] [18O]2(g) -16.68 -18.97 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.80 -13.64 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.94 -8.24 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.73 -5.54 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.63 -10.94 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.76 -123.62 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.25 -39.40 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.68 -13.57 -2.89 O2 O[18O](g) -13.38 -16.27 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 57. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 56. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.5000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 8.49e-018 8.49e-018 1.70e-014 Ca[14C]O2[18O](s) 5.23e-020 5.23e-020 1.05e-016 Ca[14C]O[18O]2(s) 1.07e-022 1.07e-022 2.15e-019 Ca[14C][18O]3(s) 7.35e-026 7.25e-026 1.47e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9893 permil R(13C) 1.11612e-002 -1.6972 permil R(14C) 1.71649e-014 1.4597 pmc R(18O) H2O(l) 1.99519e-003 -4.9908 permil R(18O) OH- 1.92123e-003 -41.878 permil R(18O) H3O+ 2.04133e-003 18.017 permil R(18O) O2(aq) 1.99519e-003 -4.9908 permil R(13C) CO2(aq) 1.10813e-002 -8.8417 permil R(14C) CO2(aq) 1.69199e-014 1.4389 pmc R(18O) CO2(aq) 2.07916e-003 36.883 permil R(18O) HCO3- 1.99519e-003 -4.9908 permil R(13C) HCO3- 1.11778e-002 -0.2187 permil R(14C) HCO3- 1.72156e-014 1.4641 pmc R(18O) CO3-2 1.99519e-003 -4.9908 permil R(13C) CO3-2 1.11617e-002 -1.6535 permil R(14C) CO3-2 1.71662e-014 1.4599 pmc R(18O) Calcite 2.05263e-003 23.656 permil R(13C) Calcite 1.11999e-002 1.7615 permil R(14C) Calcite 1.72838e-014 1.4699 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5835e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.518e-005 6.499e-005 [14C] 1.002e-016 9.995e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.088 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.542e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.217 -123.217 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 9.964e-040 H2 4.982e-040 4.990e-040 -39.303 -39.302 0.001 (0) O(0) 3.342e-014 O2 1.665e-014 1.667e-014 -13.779 -13.778 0.001 (0) O[18O] 6.642e-017 6.653e-017 -16.178 -16.177 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.173 -125.172 0.001 (0) [13C](4) 6.518e-005 H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.989 -136.988 0.001 (0) [14C](4) 1.002e-016 H[14C]O3- 8.097e-017 7.408e-017 -16.092 -16.130 -0.039 (0) [14C]O2 1.685e-017 1.688e-017 -16.773 -16.773 0.001 (0) CaH[14C]O3+ 1.710e-018 1.569e-018 -17.767 -17.805 -0.037 (0) H[14C][18O]O2- 1.616e-019 1.478e-019 -18.792 -18.830 -0.039 (0) H[14C]O[18O]O- 1.616e-019 1.478e-019 -18.792 -18.830 -0.039 (0) H[14C]O2[18O]- 1.616e-019 1.478e-019 -18.792 -18.830 -0.039 (0) Ca[14C]O3 9.374e-020 9.389e-020 -19.028 -19.027 0.001 (0) [14C]O[18O] 7.006e-020 7.018e-020 -19.155 -19.154 0.001 (0) [14C]O3-2 4.808e-020 3.369e-020 -19.318 -19.473 -0.155 (0) CaH[14C]O2[18O]+ 3.412e-021 3.129e-021 -20.467 -20.505 -0.037 (0) CaH[14C][18O]O2+ 3.412e-021 3.129e-021 -20.467 -20.505 -0.037 (0) CaH[14C]O[18O]O+ 3.412e-021 3.129e-021 -20.467 -20.505 -0.037 (0) Ca[14C]O2[18O] 5.611e-022 5.620e-022 -21.251 -21.250 0.001 (0) H[14C]O[18O]2- 3.223e-022 2.949e-022 -21.492 -21.530 -0.039 (0) H[14C][18O]2O- 3.223e-022 2.949e-022 -21.492 -21.530 -0.039 (0) H[14C][18O]O[18O]- 3.223e-022 2.949e-022 -21.492 -21.530 -0.039 (0) [14C]O2[18O]-2 2.878e-022 2.016e-022 -21.541 -21.695 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 6.656e-017 O[18O] 6.642e-017 6.653e-017 -16.178 -16.177 0.001 (0) [18O]2 6.626e-020 6.637e-020 -19.179 -19.178 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.31 -125.17 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.67 -22.17 -1.50 [14C][18O]2 [14C]H4(g) -134.13 -136.99 -2.86 [14C]H4 [14C]O2(g) -15.30 -16.77 -1.47 [14C]O2 [14C]O[18O](g) -17.69 -19.47 -1.79 [14C]O[18O] [18O]2(g) -16.89 -19.18 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.83 -13.68 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.98 -8.28 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.77 -5.58 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.67 -10.98 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.36 -123.22 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.15 -39.30 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.89 -13.78 -2.89 O2 O[18O](g) -13.59 -16.48 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 58. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 57. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.5500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 7.82e-018 7.82e-018 1.56e-014 Ca[14C]O2[18O](s) 4.82e-020 4.82e-020 9.64e-017 Ca[14C]O[18O]2(s) 9.89e-023 9.89e-023 1.98e-019 Ca[14C][18O]3(s) 6.77e-026 6.67e-026 1.35e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9891 permil R(13C) 1.11615e-002 -1.6729 permil R(14C) 1.58128e-014 1.3448 pmc R(18O) H2O(l) 1.99519e-003 -4.9907 permil R(18O) OH- 1.92123e-003 -41.878 permil R(18O) H3O+ 2.04133e-003 18.017 permil R(18O) O2(aq) 1.99519e-003 -4.9907 permil R(13C) CO2(aq) 1.10816e-002 -8.8175 permil R(14C) CO2(aq) 1.55871e-014 1.3256 pmc R(18O) CO2(aq) 2.07916e-003 36.883 permil R(18O) HCO3- 1.99519e-003 -4.9907 permil R(13C) HCO3- 1.11780e-002 -0.19438 permil R(14C) HCO3- 1.58595e-014 1.3487 pmc R(18O) CO3-2 1.99519e-003 -4.9907 permil R(13C) CO3-2 1.11620e-002 -1.6292 permil R(14C) CO3-2 1.58140e-014 1.3449 pmc R(18O) Calcite 2.05263e-003 23.656 permil R(13C) Calcite 1.12002e-002 1.7859 permil R(14C) Calcite 1.59224e-014 1.3541 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2575e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.8472e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.518e-005 6.499e-005 [14C] 9.234e-017 9.207e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.089 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.537e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.222 -123.222 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 9.934e-040 H2 4.967e-040 4.975e-040 -39.304 -39.303 0.001 (0) O(0) 3.362e-014 O2 1.674e-014 1.677e-014 -13.776 -13.775 0.001 (0) O[18O] 6.682e-017 6.693e-017 -16.175 -16.174 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.178 -125.177 0.001 (0) [13C](4) 6.518e-005 H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.030 -137.029 0.001 (0) [14C](4) 9.234e-017 H[14C]O3- 7.459e-017 6.824e-017 -16.127 -16.166 -0.039 (0) [14C]O2 1.552e-017 1.555e-017 -16.809 -16.808 0.001 (0) CaH[14C]O3+ 1.575e-018 1.445e-018 -17.803 -17.840 -0.037 (0) H[14C][18O]O2- 1.488e-019 1.362e-019 -18.827 -18.866 -0.039 (0) H[14C]O[18O]O- 1.488e-019 1.362e-019 -18.827 -18.866 -0.039 (0) H[14C]O2[18O]- 1.488e-019 1.362e-019 -18.827 -18.866 -0.039 (0) Ca[14C]O3 8.635e-020 8.649e-020 -19.064 -19.063 0.001 (0) [14C]O[18O] 6.454e-020 6.465e-020 -19.190 -19.189 0.001 (0) [14C]O3-2 4.430e-020 3.103e-020 -19.354 -19.508 -0.155 (0) CaH[14C]O2[18O]+ 3.143e-021 2.883e-021 -20.503 -20.540 -0.037 (0) CaH[14C][18O]O2+ 3.143e-021 2.883e-021 -20.503 -20.540 -0.037 (0) CaH[14C]O[18O]O+ 3.143e-021 2.883e-021 -20.503 -20.540 -0.037 (0) Ca[14C]O2[18O] 5.169e-022 5.177e-022 -21.287 -21.286 0.001 (0) H[14C][18O]2O- 2.969e-022 2.717e-022 -21.527 -21.566 -0.039 (0) H[14C][18O]O[18O]- 2.969e-022 2.717e-022 -21.527 -21.566 -0.039 (0) H[14C]O[18O]2- 2.969e-022 2.717e-022 -21.527 -21.566 -0.039 (0) [14C]O2[18O]-2 2.651e-022 1.857e-022 -21.577 -21.731 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 6.695e-017 O[18O] 6.682e-017 6.693e-017 -16.175 -16.174 0.001 (0) [18O]2 6.666e-020 6.677e-020 -19.176 -19.175 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.32 -125.18 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.70 -22.21 -1.50 [14C][18O]2 [14C]H4(g) -134.17 -137.03 -2.86 [14C]H4 [14C]O2(g) -15.34 -16.81 -1.47 [14C]O2 [14C]O[18O](g) -17.72 -19.51 -1.79 [14C]O[18O] [18O]2(g) -16.89 -19.18 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.87 -13.71 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.02 -8.31 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.81 -5.61 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.70 -11.01 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.36 -123.22 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.15 -39.30 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.88 -13.78 -2.89 O2 O[18O](g) -13.58 -16.48 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 59. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 58. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.6000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 7.21e-018 7.21e-018 1.44e-014 Ca[14C]O2[18O](s) 4.44e-020 4.44e-020 8.88e-017 Ca[14C]O[18O]2(s) 9.11e-023 9.11e-023 1.82e-019 Ca[14C][18O]3(s) 6.23e-026 6.13e-026 1.25e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.989 permil R(13C) 1.11617e-002 -1.6506 permil R(14C) 1.45672e-014 1.2388 pmc R(18O) H2O(l) 1.99519e-003 -4.9905 permil R(18O) OH- 1.92123e-003 -41.878 permil R(18O) H3O+ 2.04133e-003 18.017 permil R(13C) CO2(aq) 1.10819e-002 -8.7953 permil R(14C) CO2(aq) 1.43593e-014 1.2211 pmc R(18O) CO2(aq) 2.07916e-003 36.883 permil R(18O) HCO3- 1.99519e-003 -4.9905 permil R(13C) HCO3- 1.11783e-002 -0.17197 permil R(14C) HCO3- 1.46102e-014 1.2425 pmc R(18O) CO3-2 1.99519e-003 -4.9905 permil R(13C) CO3-2 1.11622e-002 -1.6068 permil R(14C) CO3-2 1.45683e-014 1.2389 pmc R(13C) CH4(aq) 1.10819e-002 -8.7953 permil R(14C) CH4(aq) 1.43593e-014 1.2211 pmc R(18O) Calcite 2.05263e-003 23.656 permil R(13C) Calcite 1.12004e-002 1.8083 permil R(14C) Calcite 1.46681e-014 1.2474 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6003e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -1.1324e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 -8.9928e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.518e-005 6.499e-005 [14C] 8.507e-017 8.482e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.600 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.535e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 56 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.960e-022 CH4 1.960e-022 1.963e-022 -21.708 -21.707 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 2.376e-014 H2 1.188e-014 1.190e-014 -13.925 -13.925 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -64.533 -64.533 0.001 (0) O[18O] 0.000e+000 0.000e+000 -66.932 -66.932 0.001 (0) [13C](-4) 2.172e-024 [13C]H4 2.172e-024 2.175e-024 -23.663 -23.663 0.001 (0) [13C](4) 6.518e-005 H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.105e-005 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 2.814e-036 [14C]H4 2.814e-036 2.818e-036 -35.551 -35.550 0.001 (0) [14C](4) 8.507e-017 H[14C]O3- 6.872e-017 6.287e-017 -16.163 -16.202 -0.039 (0) [14C]O2 1.430e-017 1.432e-017 -16.845 -16.844 0.001 (0) CaH[14C]O3+ 1.451e-018 1.331e-018 -17.838 -17.876 -0.037 (0) H[14C][18O]O2- 1.371e-019 1.254e-019 -18.863 -18.902 -0.039 (0) H[14C]O[18O]O- 1.371e-019 1.254e-019 -18.863 -18.902 -0.039 (0) H[14C]O2[18O]- 1.371e-019 1.254e-019 -18.863 -18.902 -0.039 (0) Ca[14C]O3 7.955e-020 7.968e-020 -19.099 -19.099 0.001 (0) [14C]O[18O] 5.946e-020 5.956e-020 -19.226 -19.225 0.001 (0) [14C]O3-2 4.081e-020 2.859e-020 -19.389 -19.544 -0.155 (0) CaH[14C]O2[18O]+ 2.895e-021 2.656e-021 -20.538 -20.576 -0.037 (0) CaH[14C][18O]O2+ 2.895e-021 2.656e-021 -20.538 -20.576 -0.037 (0) CaH[14C]O[18O]O+ 2.895e-021 2.656e-021 -20.538 -20.576 -0.037 (0) Ca[14C]O2[18O] 4.762e-022 4.769e-022 -21.322 -21.322 0.001 (0) H[14C][18O]O[18O]- 2.736e-022 2.503e-022 -21.563 -21.602 -0.039 (0) H[14C]O[18O]2- 2.736e-022 2.503e-022 -21.563 -21.602 -0.039 (0) H[14C][18O]2O- 2.736e-022 2.503e-022 -21.563 -21.602 -0.039 (0) [14C]O2[18O]-2 2.443e-022 1.711e-022 -21.612 -21.767 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -66.932 -66.932 0.001 (0) [18O]2 0.000e+000 0.000e+000 -69.933 -69.933 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -20.80 -23.66 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.74 -22.24 -1.50 [14C][18O]2 [14C]H4(g) -32.69 -35.55 -2.86 [14C]H4 [14C]O2(g) -15.38 -16.84 -1.47 [14C]O2 [14C]O[18O](g) -17.76 -19.54 -1.79 [14C]O[18O] [18O]2(g) -67.64 -69.93 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.90 -13.75 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.05 -8.35 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.84 -5.65 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.74 -11.05 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -18.85 -21.71 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.77 -13.92 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -61.64 -64.53 -2.89 O2 O[18O](g) -64.34 -67.23 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 60. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 59. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.6500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 6.64e-018 6.64e-018 1.33e-014 Ca[14C]O2[18O](s) 4.09e-020 4.09e-020 8.18e-017 Ca[14C]O[18O]2(s) 8.39e-023 8.39e-023 1.68e-019 Ca[14C][18O]3(s) 5.74e-026 5.64e-026 1.15e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9889 permil R(13C) 1.11620e-002 -1.6299 permil R(14C) 1.34197e-014 1.1412 pmc R(18O) H2O(l) 1.99519e-003 -4.9904 permil R(18O) OH- 1.92123e-003 -41.878 permil R(18O) H3O+ 2.04133e-003 18.018 permil R(13C) CO2(aq) 1.10821e-002 -8.7748 permil R(14C) CO2(aq) 1.32282e-014 1.125 pmc R(18O) CO2(aq) 2.07916e-003 36.884 permil R(18O) HCO3- 1.99519e-003 -4.9904 permil R(13C) HCO3- 1.11785e-002 -0.15131 permil R(14C) HCO3- 1.34593e-014 1.1446 pmc R(18O) CO3-2 1.99519e-003 -4.9904 permil R(13C) CO3-2 1.11625e-002 -1.5862 permil R(14C) CO3-2 1.34207e-014 1.1413 pmc R(13C) CH4(aq) 1.10821e-002 -8.7748 permil R(14C) CH4(aq) 1.32282e-014 1.125 pmc R(18O) Calcite 2.05263e-003 23.656 permil R(13C) Calcite 1.12006e-002 1.829 permil R(14C) Calcite 1.35127e-014 1.1491 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7639e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 1.3545e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.518e-005 6.499e-005 [14C] 7.837e-017 7.814e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.839 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.530e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.594e-020 CH4 1.594e-020 1.596e-020 -19.798 -19.797 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 7.135e-014 H2 3.567e-014 3.573e-014 -13.448 -13.447 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.489 -65.488 0.001 (0) O[18O] 0.000e+000 0.000e+000 -67.888 -67.887 0.001 (0) [13C](-4) 1.766e-022 [13C]H4 1.766e-022 1.769e-022 -21.753 -21.752 0.001 (0) [13C](4) 6.518e-005 H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 2.108e-034 [14C]H4 2.108e-034 2.112e-034 -33.676 -33.675 0.001 (0) [14C](4) 7.837e-017 H[14C]O3- 6.330e-017 5.792e-017 -16.199 -16.237 -0.039 (0) [14C]O2 1.317e-017 1.319e-017 -16.880 -16.880 0.001 (0) CaH[14C]O3+ 1.337e-018 1.226e-018 -17.874 -17.911 -0.037 (0) H[14C][18O]O2- 1.263e-019 1.156e-019 -18.899 -18.937 -0.039 (0) H[14C]O[18O]O- 1.263e-019 1.156e-019 -18.899 -18.937 -0.039 (0) H[14C]O2[18O]- 1.263e-019 1.156e-019 -18.899 -18.937 -0.039 (0) Ca[14C]O3 7.328e-020 7.340e-020 -19.135 -19.134 0.001 (0) [14C]O[18O] 5.478e-020 5.487e-020 -19.261 -19.261 0.001 (0) [14C]O3-2 3.759e-020 2.634e-020 -19.425 -19.579 -0.155 (0) CaH[14C]O2[18O]+ 2.667e-021 2.447e-021 -20.574 -20.611 -0.037 (0) CaH[14C][18O]O2+ 2.667e-021 2.447e-021 -20.574 -20.611 -0.037 (0) CaH[14C]O[18O]O+ 2.667e-021 2.447e-021 -20.574 -20.611 -0.037 (0) Ca[14C]O2[18O] 4.386e-022 4.394e-022 -21.358 -21.357 0.001 (0) H[14C]O[18O]2- 2.520e-022 2.306e-022 -21.599 -21.637 -0.039 (0) H[14C][18O]2O- 2.520e-022 2.306e-022 -21.599 -21.637 -0.039 (0) H[14C][18O]O[18O]- 2.520e-022 2.306e-022 -21.599 -21.637 -0.039 (0) [14C]O2[18O]-2 2.250e-022 1.576e-022 -21.648 -21.802 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.888 -67.887 0.001 (0) [18O]2 0.000e+000 0.000e+000 -70.889 -70.888 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -18.89 -21.75 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.78 -22.28 -1.50 [14C][18O]2 [14C]H4(g) -30.82 -33.68 -2.86 [14C]H4 [14C]O2(g) -15.41 -16.88 -1.47 [14C]O2 [14C]O[18O](g) -17.79 -19.58 -1.79 [14C]O[18O] [18O]2(g) -68.60 -70.89 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.94 -13.79 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.09 -8.39 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.88 -5.69 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.78 -11.09 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -16.94 -19.80 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.30 -13.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.60 -65.49 -2.89 O2 O[18O](g) -65.30 -68.19 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 61. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 60. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.7000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 6.12e-018 6.12e-018 1.22e-014 Ca[14C]O2[18O](s) 3.77e-020 3.77e-020 7.53e-017 Ca[14C]O[18O]2(s) 7.73e-023 7.73e-023 1.55e-019 Ca[14C][18O]3(s) 5.29e-026 5.19e-026 1.06e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9887 permil R(13C) 1.11622e-002 -1.6109 permil R(14C) 1.23626e-014 1.0513 pmc R(18O) H2O(l) 1.99519e-003 -4.9902 permil R(18O) OH- 1.92123e-003 -41.878 permil R(18O) H3O+ 2.04133e-003 18.018 permil R(13C) CO2(aq) 1.10823e-002 -8.756 permil R(14C) CO2(aq) 1.21861e-014 1.0363 pmc R(18O) CO2(aq) 2.07916e-003 36.884 permil R(18O) HCO3- 1.99519e-003 -4.9902 permil R(13C) HCO3- 1.11787e-002 -0.13228 permil R(14C) HCO3- 1.23991e-014 1.0544 pmc R(18O) CO3-2 1.99519e-003 -4.9902 permil R(13C) CO3-2 1.11627e-002 -1.5672 permil R(14C) CO3-2 1.23635e-014 1.0514 pmc R(13C) CH4(aq) 1.10823e-002 -8.756 permil R(14C) CH4(aq) 1.21861e-014 1.0363 pmc R(18O) Calcite 2.05264e-003 23.656 permil R(13C) Calcite 1.12009e-002 1.8481 permil R(14C) Calcite 1.24483e-014 1.0586 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5989e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 5.9952e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.518e-005 6.499e-005 [14C] 7.219e-017 7.198e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.882 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.519e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 3.517e-020 CH4 3.517e-020 3.523e-020 -19.454 -19.453 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 8.696e-014 H2 4.348e-014 4.355e-014 -13.362 -13.361 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.660 -65.660 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.059 -68.059 0.001 (0) [13C](-4) 3.898e-022 [13C]H4 3.898e-022 3.904e-022 -21.409 -21.408 0.001 (0) [13C](4) 6.518e-005 H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 4.286e-034 [14C]H4 4.286e-034 4.293e-034 -33.368 -33.367 0.001 (0) [14C](4) 7.219e-017 H[14C]O3- 5.832e-017 5.335e-017 -16.234 -16.273 -0.039 (0) [14C]O2 1.213e-017 1.215e-017 -16.916 -16.915 0.001 (0) CaH[14C]O3+ 1.231e-018 1.130e-018 -17.910 -17.947 -0.037 (0) H[14C][18O]O2- 1.164e-019 1.065e-019 -18.934 -18.973 -0.039 (0) H[14C]O[18O]O- 1.164e-019 1.065e-019 -18.934 -18.973 -0.039 (0) H[14C]O2[18O]- 1.164e-019 1.065e-019 -18.934 -18.973 -0.039 (0) Ca[14C]O3 6.751e-020 6.762e-020 -19.171 -19.170 0.001 (0) [14C]O[18O] 5.046e-020 5.054e-020 -19.297 -19.296 0.001 (0) [14C]O3-2 3.463e-020 2.426e-020 -19.461 -19.615 -0.155 (0) CaH[14C]O2[18O]+ 2.457e-021 2.254e-021 -20.610 -20.647 -0.037 (0) CaH[14C][18O]O2+ 2.457e-021 2.254e-021 -20.610 -20.647 -0.037 (0) CaH[14C]O[18O]O+ 2.457e-021 2.254e-021 -20.610 -20.647 -0.037 (0) Ca[14C]O2[18O] 4.041e-022 4.048e-022 -21.394 -21.393 0.001 (0) H[14C][18O]2O- 2.322e-022 2.124e-022 -21.634 -21.673 -0.039 (0) H[14C][18O]O[18O]- 2.322e-022 2.124e-022 -21.634 -21.673 -0.039 (0) H[14C]O[18O]2- 2.322e-022 2.124e-022 -21.634 -21.673 -0.039 (0) [14C]O2[18O]-2 2.073e-022 1.452e-022 -21.683 -21.838 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.059 -68.059 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.061 -71.060 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -18.55 -21.41 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.81 -22.32 -1.50 [14C][18O]2 [14C]H4(g) -30.51 -33.37 -2.86 [14C]H4 [14C]O2(g) -15.45 -16.92 -1.47 [14C]O2 [14C]O[18O](g) -17.83 -19.62 -1.79 [14C]O[18O] [18O]2(g) -68.77 -71.06 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.98 -13.82 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.12 -8.42 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.91 -5.72 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.81 -11.12 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -16.59 -19.45 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.21 -13.36 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.77 -65.66 -2.89 O2 O[18O](g) -65.47 -68.36 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 62. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 61. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.7500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 5.64e-018 5.64e-018 1.13e-014 Ca[14C]O2[18O](s) 3.47e-020 3.47e-020 6.94e-017 Ca[14C]O[18O]2(s) 7.12e-023 7.12e-023 1.42e-019 Ca[14C][18O]3(s) 4.87e-026 4.77e-026 9.75e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9886 permil R(13C) 1.11624e-002 -1.5934 permil R(14C) 1.13888e-014 0.96852 pmc R(18O) H2O(l) 1.99519e-003 -4.9901 permil R(18O) OH- 1.92123e-003 -41.877 permil R(18O) H3O+ 2.04133e-003 18.018 permil R(13C) CO2(aq) 1.10825e-002 -8.7386 permil R(14C) CO2(aq) 1.12262e-014 0.9547 pmc R(18O) CO2(aq) 2.07916e-003 36.884 permil R(18O) HCO3- 1.99519e-003 -4.9901 permil R(13C) HCO3- 1.11789e-002 -0.11474 permil R(14C) HCO3- 1.14224e-014 0.97139 pmc R(18O) CO3-2 1.99519e-003 -4.9901 permil R(13C) CO3-2 1.11629e-002 -1.5497 permil R(14C) CO3-2 1.13896e-014 0.9686 pmc R(13C) CH4(aq) 1.10825e-002 -8.7386 permil R(14C) CH4(aq) 1.12262e-014 0.9547 pmc R(18O) Calcite 2.05264e-003 23.656 permil R(13C) Calcite 1.12011e-002 1.8657 permil R(14C) Calcite 1.14677e-014 0.97524 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.7764e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7324e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 1.4655e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.519e-005 6.500e-005 [14C] 6.651e-017 6.631e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.730 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.509e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 2.140e-021 CH4 2.140e-021 2.144e-021 -20.670 -20.669 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.319e-014 H2 2.160e-014 2.163e-014 -13.666 -13.665 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.053 -65.052 0.001 (0) O[18O] 0.000e+000 0.000e+000 -67.452 -67.451 0.001 (0) [13C](-4) 2.372e-023 [13C]H4 2.372e-023 2.376e-023 -22.625 -22.624 0.001 (0) [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 2.403e-035 [14C]H4 2.403e-035 2.407e-035 -34.619 -34.619 0.001 (0) [14C](4) 6.651e-017 H[14C]O3- 5.372e-017 4.915e-017 -16.270 -16.308 -0.039 (0) [14C]O2 1.118e-017 1.120e-017 -16.952 -16.951 0.001 (0) CaH[14C]O3+ 1.134e-018 1.041e-018 -17.945 -17.983 -0.037 (0) H[14C][18O]O2- 1.072e-019 9.807e-020 -18.970 -19.008 -0.039 (0) H[14C]O[18O]O- 1.072e-019 9.807e-020 -18.970 -19.008 -0.039 (0) H[14C]O2[18O]- 1.072e-019 9.807e-020 -18.970 -19.008 -0.039 (0) Ca[14C]O3 6.219e-020 6.230e-020 -19.206 -19.206 0.001 (0) [14C]O[18O] 4.649e-020 4.656e-020 -19.333 -19.332 0.001 (0) [14C]O3-2 3.190e-020 2.235e-020 -19.496 -19.651 -0.155 (0) CaH[14C]O2[18O]+ 2.264e-021 2.076e-021 -20.645 -20.683 -0.037 (0) CaH[14C][18O]O2+ 2.264e-021 2.076e-021 -20.645 -20.683 -0.037 (0) CaH[14C]O[18O]O+ 2.264e-021 2.076e-021 -20.645 -20.683 -0.037 (0) Ca[14C]O2[18O] 3.723e-022 3.729e-022 -21.429 -21.428 0.001 (0) H[14C][18O]O[18O]- 2.139e-022 1.957e-022 -21.670 -21.708 -0.039 (0) H[14C]O[18O]2- 2.139e-022 1.957e-022 -21.670 -21.708 -0.039 (0) H[14C][18O]2O- 2.139e-022 1.957e-022 -21.670 -21.708 -0.039 (0) [14C]O2[18O]-2 1.910e-022 1.338e-022 -21.719 -21.874 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.452 -67.451 0.001 (0) [18O]2 0.000e+000 0.000e+000 -70.453 -70.452 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -19.76 -22.62 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.85 -22.35 -1.50 [14C][18O]2 [14C]H4(g) -31.76 -34.62 -2.86 [14C]H4 [14C]O2(g) -15.48 -16.95 -1.47 [14C]O2 [14C]O[18O](g) -17.86 -19.65 -1.79 [14C]O[18O] [18O]2(g) -68.16 -70.45 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.01 -13.86 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.16 -8.46 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.95 -5.76 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.85 -11.16 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -17.81 -20.67 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.51 -13.66 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.16 -65.05 -2.89 O2 O[18O](g) -64.86 -67.75 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 63. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 62. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.8000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 5.19e-018 5.19e-018 1.04e-014 Ca[14C]O2[18O](s) 3.20e-020 3.20e-020 6.39e-017 Ca[14C]O[18O]2(s) 6.56e-023 6.56e-023 1.31e-019 Ca[14C][18O]3(s) 4.49e-026 4.39e-026 8.98e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9885 permil R(13C) 1.11626e-002 -1.5773 permil R(14C) 1.04916e-014 0.89223 pmc R(18O) H2O(l) 1.99519e-003 -4.99 permil R(18O) OH- 1.92123e-003 -41.877 permil R(18O) H3O+ 2.04133e-003 18.018 permil R(13C) CO2(aq) 1.10827e-002 -8.7226 permil R(14C) CO2(aq) 1.03419e-014 0.8795 pmc R(18O) CO2(aq) 2.07916e-003 36.884 permil R(18O) HCO3- 1.99519e-003 -4.99 permil R(13C) HCO3- 1.11791e-002 -0.098584 permil R(14C) HCO3- 1.05226e-014 0.89487 pmc R(18O) CO3-2 1.99519e-003 -4.99 permil R(13C) CO3-2 1.11631e-002 -1.5335 permil R(14C) CO3-2 1.04925e-014 0.8923 pmc R(13C) CH4(aq) 1.10827e-002 -8.7226 permil R(14C) CH4(aq) 1.03419e-014 0.8795 pmc R(18O) Calcite 2.05264e-003 23.656 permil R(13C) Calcite 1.12012e-002 1.8819 permil R(14C) Calcite 1.05644e-014 0.89842 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7732e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.519e-005 6.500e-005 [14C] 6.127e-017 6.109e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.472 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.513e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.845e-023 CH4 1.845e-023 1.848e-023 -22.734 -22.733 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.316e-014 H2 6.580e-015 6.591e-015 -14.182 -14.181 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -64.020 -64.020 0.001 (0) O[18O] 0.000e+000 0.000e+000 -66.419 -66.419 0.001 (0) [13C](-4) 2.045e-025 [13C]H4 2.045e-025 2.048e-025 -24.689 -24.689 0.001 (0) [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 1.908e-037 [14C]H4 1.908e-037 1.911e-037 -36.719 -36.719 0.001 (0) [14C](4) 6.127e-017 H[14C]O3- 4.949e-017 4.528e-017 -16.305 -16.344 -0.039 (0) [14C]O2 1.030e-017 1.032e-017 -16.987 -16.987 0.001 (0) CaH[14C]O3+ 1.045e-018 9.587e-019 -17.981 -18.018 -0.037 (0) H[14C][18O]O2- 9.875e-020 9.034e-020 -19.005 -19.044 -0.039 (0) H[14C]O[18O]O- 9.875e-020 9.034e-020 -19.005 -19.044 -0.039 (0) H[14C]O2[18O]- 9.875e-020 9.034e-020 -19.005 -19.044 -0.039 (0) Ca[14C]O3 5.729e-020 5.739e-020 -19.242 -19.241 0.001 (0) [14C]O[18O] 4.282e-020 4.289e-020 -19.368 -19.368 0.001 (0) [14C]O3-2 2.939e-020 2.059e-020 -19.532 -19.686 -0.155 (0) CaH[14C]O2[18O]+ 2.085e-021 1.913e-021 -20.681 -20.718 -0.037 (0) CaH[14C][18O]O2+ 2.085e-021 1.913e-021 -20.681 -20.718 -0.037 (0) CaH[14C]O[18O]O+ 2.085e-021 1.913e-021 -20.681 -20.718 -0.037 (0) Ca[14C]O2[18O] 3.429e-022 3.435e-022 -21.465 -21.464 0.001 (0) H[14C]O[18O]2- 1.970e-022 1.802e-022 -21.705 -21.744 -0.039 (0) H[14C][18O]2O- 1.970e-022 1.802e-022 -21.705 -21.744 -0.039 (0) H[14C][18O]O[18O]- 1.970e-022 1.802e-022 -21.705 -21.744 -0.039 (0) [14C]O2[18O]-2 1.759e-022 1.232e-022 -21.755 -21.909 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -66.419 -66.419 0.001 (0) [18O]2 0.000e+000 0.000e+000 -69.420 -69.420 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -21.83 -24.69 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.88 -22.39 -1.50 [14C][18O]2 [14C]H4(g) -33.86 -36.72 -2.86 [14C]H4 [14C]O2(g) -15.52 -16.99 -1.47 [14C]O2 [14C]O[18O](g) -17.90 -19.69 -1.79 [14C]O[18O] [18O]2(g) -67.13 -69.42 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.05 -13.89 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.19 -8.49 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.98 -5.79 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.88 -11.19 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -19.87 -22.73 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -11.03 -14.18 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -61.13 -64.02 -2.89 O2 O[18O](g) -63.83 -66.72 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 64. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 63. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.8500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 4.78e-018 4.78e-018 9.57e-015 Ca[14C]O2[18O](s) 2.95e-020 2.95e-020 5.89e-017 Ca[14C]O[18O]2(s) 6.05e-023 6.05e-023 1.21e-019 Ca[14C][18O]3(s) 4.14e-026 4.04e-026 8.27e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9883 permil R(13C) 1.11627e-002 -1.5624 permil R(14C) 9.66519e-015 0.82195 pmc R(18O) H2O(l) 1.99519e-003 -4.9898 permil R(18O) OH- 1.92123e-003 -41.877 permil R(18O) H3O+ 2.04133e-003 18.018 permil R(13C) CO2(aq) 1.10828e-002 -8.7078 permil R(14C) CO2(aq) 9.52725e-015 0.81022 pmc R(18O) CO2(aq) 2.07916e-003 36.884 permil R(18O) HCO3- 1.99519e-003 -4.9898 permil R(13C) HCO3- 1.11793e-002 -0.083693 permil R(14C) HCO3- 9.69374e-015 0.82438 pmc R(18O) CO3-2 1.99519e-003 -4.9898 permil R(13C) CO3-2 1.11632e-002 -1.5187 permil R(14C) CO3-2 9.66594e-015 0.82201 pmc R(13C) CH4(aq) 1.10828e-002 -8.7078 permil R(14C) CH4(aq) 9.52725e-015 0.81022 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.12014e-002 1.8968 permil R(14C) Calcite 9.73218e-015 0.82765 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.667e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.519e-005 6.500e-005 [14C] 5.644e-017 5.628e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.692 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.514e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.063e-021 CH4 1.063e-021 1.065e-021 -20.973 -20.973 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.626e-014 H2 1.813e-014 1.816e-014 -13.742 -13.741 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -64.901 -64.900 0.001 (0) O[18O] 0.000e+000 0.000e+000 -67.300 -67.299 0.001 (0) [13C](-4) 1.178e-023 [13C]H4 1.178e-023 1.180e-023 -22.929 -22.928 0.001 (0) [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 1.013e-035 [14C]H4 1.013e-035 1.014e-035 -34.994 -34.994 0.001 (0) [14C](4) 5.644e-017 H[14C]O3- 4.559e-017 4.171e-017 -16.341 -16.380 -0.039 (0) [14C]O2 9.487e-018 9.503e-018 -17.023 -17.022 0.001 (0) CaH[14C]O3+ 9.628e-019 8.832e-019 -18.016 -18.054 -0.037 (0) H[14C][18O]O2- 9.097e-020 8.322e-020 -19.041 -19.080 -0.039 (0) H[14C]O[18O]O- 9.097e-020 8.322e-020 -19.041 -19.080 -0.039 (0) H[14C]O2[18O]- 9.097e-020 8.322e-020 -19.041 -19.080 -0.039 (0) Ca[14C]O3 5.278e-020 5.287e-020 -19.278 -19.277 0.001 (0) [14C]O[18O] 3.945e-020 3.952e-020 -19.404 -19.403 0.001 (0) [14C]O3-2 2.708e-020 1.897e-020 -19.567 -19.722 -0.155 (0) CaH[14C]O2[18O]+ 1.921e-021 1.762e-021 -20.716 -20.754 -0.037 (0) CaH[14C][18O]O2+ 1.921e-021 1.762e-021 -20.716 -20.754 -0.037 (0) CaH[14C]O[18O]O+ 1.921e-021 1.762e-021 -20.716 -20.754 -0.037 (0) Ca[14C]O2[18O] 3.159e-022 3.164e-022 -21.500 -21.500 0.001 (0) H[14C][18O]2O- 1.815e-022 1.660e-022 -21.741 -21.780 -0.039 (0) H[14C][18O]O[18O]- 1.815e-022 1.660e-022 -21.741 -21.780 -0.039 (0) H[14C]O[18O]2- 1.815e-022 1.660e-022 -21.741 -21.780 -0.039 (0) [14C]O2[18O]-2 1.621e-022 1.135e-022 -21.790 -21.945 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.300 -67.299 0.001 (0) [18O]2 0.000e+000 0.000e+000 -70.301 -70.300 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -20.07 -22.93 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.92 -22.42 -1.50 [14C][18O]2 [14C]H4(g) -32.13 -34.99 -2.86 [14C]H4 [14C]O2(g) -15.55 -17.02 -1.47 [14C]O2 [14C]O[18O](g) -17.94 -19.72 -1.79 [14C]O[18O] [18O]2(g) -68.01 -70.30 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.08 -13.93 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.23 -8.53 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.02 -5.83 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.92 -11.23 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -18.11 -20.97 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.59 -13.74 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.01 -64.90 -2.89 O2 O[18O](g) -64.71 -67.60 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 65. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 64. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.9000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 4.41e-018 4.41e-018 8.81e-015 Ca[14C]O2[18O](s) 2.71e-020 2.71e-020 5.43e-017 Ca[14C]O[18O]2(s) 5.57e-023 5.57e-023 1.11e-019 Ca[14C][18O]3(s) 3.81e-026 3.71e-026 7.62e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9882 permil R(13C) 1.11629e-002 -1.5487 permil R(14C) 8.90384e-015 0.7572 pmc R(18O) H2O(l) 1.99519e-003 -4.9897 permil R(18O) OH- 1.92123e-003 -41.877 permil R(18O) H3O+ 2.04133e-003 18.018 permil R(13C) CO2(aq) 1.10830e-002 -8.6942 permil R(14C) CO2(aq) 8.77677e-015 0.74639 pmc R(18O) CO2(aq) 2.07916e-003 36.884 permil R(18O) HCO3- 1.99519e-003 -4.9897 permil R(13C) HCO3- 1.11794e-002 -0.06997 permil R(14C) HCO3- 8.93014e-015 0.75944 pmc R(18O) CO3-2 1.99519e-003 -4.9897 permil R(13C) CO3-2 1.11634e-002 -1.505 permil R(14C) CO3-2 8.90453e-015 0.75726 pmc R(13C) CH4(aq) 1.10830e-002 -8.6942 permil R(14C) CH4(aq) 8.77677e-015 0.74639 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.12016e-002 1.9105 permil R(14C) Calcite 8.96555e-015 0.76245 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7339e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -1.2434e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.519e-005 6.500e-005 [14C] 5.200e-017 5.184e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.965 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.515e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.624e-019 CH4 1.624e-019 1.626e-019 -18.790 -18.789 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.275e-013 H2 6.373e-014 6.384e-014 -13.196 -13.195 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.993 -65.992 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.392 -68.391 0.001 (0) [13C](-4) 1.799e-021 [13C]H4 1.799e-021 1.802e-021 -20.745 -20.744 0.001 (0) [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 1.425e-033 [14C]H4 1.425e-033 1.427e-033 -32.846 -32.845 0.001 (0) [14C](4) 5.200e-017 H[14C]O3- 4.200e-017 3.843e-017 -16.377 -16.415 -0.039 (0) [14C]O2 8.740e-018 8.754e-018 -17.058 -17.058 0.001 (0) CaH[14C]O3+ 8.870e-019 8.136e-019 -18.052 -18.090 -0.037 (0) H[14C][18O]O2- 8.380e-020 7.667e-020 -19.077 -19.115 -0.039 (0) H[14C]O[18O]O- 8.380e-020 7.667e-020 -19.077 -19.115 -0.039 (0) H[14C]O2[18O]- 8.380e-020 7.667e-020 -19.077 -19.115 -0.039 (0) Ca[14C]O3 4.862e-020 4.870e-020 -19.313 -19.312 0.001 (0) [14C]O[18O] 3.634e-020 3.640e-020 -19.440 -19.439 0.001 (0) [14C]O3-2 2.494e-020 1.747e-020 -19.603 -19.758 -0.155 (0) CaH[14C]O2[18O]+ 1.770e-021 1.623e-021 -20.752 -20.790 -0.037 (0) CaH[14C][18O]O2+ 1.770e-021 1.623e-021 -20.752 -20.790 -0.037 (0) CaH[14C]O[18O]O+ 1.770e-021 1.623e-021 -20.752 -20.790 -0.037 (0) Ca[14C]O2[18O] 2.910e-022 2.915e-022 -21.536 -21.535 0.001 (0) H[14C][18O]O[18O]- 1.672e-022 1.530e-022 -21.777 -21.815 -0.039 (0) H[14C]O[18O]2- 1.672e-022 1.530e-022 -21.777 -21.815 -0.039 (0) H[14C][18O]2O- 1.672e-022 1.530e-022 -21.777 -21.815 -0.039 (0) [14C]O2[18O]-2 1.493e-022 1.046e-022 -21.826 -21.981 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.392 -68.391 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.393 -71.392 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.88 -20.74 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.95 -22.46 -1.50 [14C][18O]2 [14C]H4(g) -29.99 -32.85 -2.86 [14C]H4 [14C]O2(g) -15.59 -17.06 -1.47 [14C]O2 [14C]O[18O](g) -17.97 -19.76 -1.79 [14C]O[18O] [18O]2(g) -69.10 -71.39 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.12 -13.96 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.27 -8.56 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.05 -5.86 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.95 -11.26 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -15.93 -18.79 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.04 -13.19 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.10 -65.99 -2.89 O2 O[18O](g) -65.80 -68.69 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 66. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 65. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2.9500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 4.06e-018 4.06e-018 8.12e-015 Ca[14C]O2[18O](s) 2.50e-020 2.50e-020 5.00e-017 Ca[14C]O[18O]2(s) 5.13e-023 5.13e-023 1.03e-019 Ca[14C][18O]3(s) 3.51e-026 3.41e-026 7.02e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.988 permil R(13C) 1.11630e-002 -1.5361 permil R(14C) 8.20247e-015 0.69756 pmc R(18O) H2O(l) 1.99519e-003 -4.9896 permil R(18O) OH- 1.92123e-003 -41.877 permil R(18O) H3O+ 2.04133e-003 18.018 permil R(13C) CO2(aq) 1.10831e-002 -8.6817 permil R(14C) CO2(aq) 8.08540e-015 0.6876 pmc R(18O) CO2(aq) 2.07916e-003 36.885 permil R(18O) HCO3- 1.99519e-003 -4.9896 permil R(13C) HCO3- 1.11796e-002 -0.057326 permil R(14C) HCO3- 8.22670e-015 0.69962 pmc R(18O) CO3-2 1.99519e-003 -4.9896 permil R(13C) CO3-2 1.11635e-002 -1.4923 permil R(14C) CO3-2 8.20310e-015 0.69761 pmc R(13C) CH4(aq) 1.10831e-002 -8.6817 permil R(14C) CH4(aq) 8.08540e-015 0.6876 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.12017e-002 1.9232 permil R(14C) Calcite 8.25932e-015 0.70239 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.705e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-013 0 Alpha 14C CH4(aq)/CO2(aq) 1 -6.8834e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.519e-005 6.500e-005 [14C] 4.790e-017 4.776e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.692 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.510e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.064e-021 CH4 1.064e-021 1.066e-021 -20.973 -20.972 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.627e-014 H2 1.813e-014 1.816e-014 -13.742 -13.741 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -64.901 -64.900 0.001 (0) O[18O] 0.000e+000 0.000e+000 -67.300 -67.299 0.001 (0) [13C](-4) 1.179e-023 [13C]H4 1.179e-023 1.181e-023 -22.928 -22.928 0.001 (0) [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 8.604e-036 [14C]H4 8.604e-036 8.618e-036 -35.065 -35.065 0.001 (0) [14C](4) 4.790e-017 H[14C]O3- 3.869e-017 3.540e-017 -16.412 -16.451 -0.039 (0) [14C]O2 8.051e-018 8.065e-018 -17.094 -17.093 0.001 (0) CaH[14C]O3+ 8.171e-019 7.495e-019 -18.088 -18.125 -0.037 (0) H[14C][18O]O2- 7.720e-020 7.063e-020 -19.112 -19.151 -0.039 (0) H[14C]O[18O]O- 7.720e-020 7.063e-020 -19.112 -19.151 -0.039 (0) H[14C]O2[18O]- 7.720e-020 7.063e-020 -19.112 -19.151 -0.039 (0) Ca[14C]O3 4.479e-020 4.487e-020 -19.349 -19.348 0.001 (0) [14C]O[18O] 3.348e-020 3.354e-020 -19.475 -19.475 0.001 (0) [14C]O3-2 2.298e-020 1.610e-020 -19.639 -19.793 -0.155 (0) CaH[14C]O2[18O]+ 1.630e-021 1.495e-021 -20.788 -20.825 -0.037 (0) CaH[14C][18O]O2+ 1.630e-021 1.495e-021 -20.788 -20.825 -0.037 (0) CaH[14C]O[18O]O+ 1.630e-021 1.495e-021 -20.788 -20.825 -0.037 (0) Ca[14C]O2[18O] 2.681e-022 2.686e-022 -21.572 -21.571 0.001 (0) H[14C]O[18O]2- 1.540e-022 1.409e-022 -21.812 -21.851 -0.039 (0) H[14C][18O]2O- 1.540e-022 1.409e-022 -21.812 -21.851 -0.039 (0) H[14C][18O]O[18O]- 1.540e-022 1.409e-022 -21.812 -21.851 -0.039 (0) [14C]O2[18O]-2 1.375e-022 9.635e-023 -21.862 -22.016 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.300 -67.299 0.001 (0) [18O]2 0.000e+000 0.000e+000 -70.301 -70.300 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -20.07 -22.93 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.99 -22.49 -1.50 [14C][18O]2 [14C]H4(g) -32.20 -35.06 -2.86 [14C]H4 [14C]O2(g) -15.62 -17.09 -1.47 [14C]O2 [14C]O[18O](g) -18.01 -19.79 -1.79 [14C]O[18O] [18O]2(g) -68.01 -70.30 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.15 -14.00 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.30 -8.60 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.09 -5.90 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.99 -11.30 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -18.11 -20.97 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.59 -13.74 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.01 -64.90 -2.89 O2 O[18O](g) -64.71 -67.60 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 67. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 66. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.0000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 3.74e-018 3.74e-018 7.48e-015 Ca[14C]O2[18O](s) 2.30e-020 2.30e-020 4.61e-017 Ca[14C]O[18O]2(s) 4.73e-023 4.73e-023 9.45e-020 Ca[14C][18O]3(s) 3.23e-026 3.13e-026 6.47e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9879 permil R(13C) 1.11632e-002 -1.5245 permil R(14C) 7.55634e-015 0.64261 pmc R(18O) H2O(l) 1.99520e-003 -4.9894 permil R(18O) OH- 1.92123e-003 -41.877 permil R(18O) H3O+ 2.04133e-003 18.019 permil R(13C) CO2(aq) 1.10833e-002 -8.6701 permil R(14C) CO2(aq) 7.44850e-015 0.63344 pmc R(18O) CO2(aq) 2.07916e-003 36.885 permil R(18O) HCO3- 1.99520e-003 -4.9894 permil R(13C) HCO3- 1.11797e-002 -0.045674 permil R(14C) HCO3- 7.57866e-015 0.64451 pmc R(18O) CO3-2 1.99520e-003 -4.9894 permil R(13C) CO3-2 1.11636e-002 -1.4807 permil R(14C) CO3-2 7.55693e-015 0.64266 pmc R(13C) CH4(aq) 1.10833e-002 -8.6701 permil R(14C) CH4(aq) 7.44850e-015 0.63344 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.12018e-002 1.9349 permil R(14C) Calcite 7.60871e-015 0.64706 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -7.9936e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6926e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -7.3275e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.519e-005 6.500e-005 [14C] 4.413e-017 4.400e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.828 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.529e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.284e-020 CH4 1.284e-020 1.286e-020 -19.891 -19.891 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.759e-014 H2 3.380e-014 3.385e-014 -13.471 -13.470 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.442 -65.441 0.001 (0) O[18O] 0.000e+000 0.000e+000 -67.841 -67.840 0.001 (0) [13C](-4) 1.423e-022 [13C]H4 1.423e-022 1.425e-022 -21.847 -21.846 0.001 (0) [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 9.564e-035 [14C]H4 9.564e-035 9.579e-035 -34.019 -34.019 0.001 (0) [14C](4) 4.413e-017 H[14C]O3- 3.565e-017 3.261e-017 -16.448 -16.487 -0.039 (0) [14C]O2 7.417e-018 7.429e-018 -17.130 -17.129 0.001 (0) CaH[14C]O3+ 7.527e-019 6.905e-019 -18.123 -18.161 -0.037 (0) H[14C][18O]O2- 7.112e-020 6.507e-020 -19.148 -19.187 -0.039 (0) H[14C]O[18O]O- 7.112e-020 6.507e-020 -19.148 -19.187 -0.039 (0) H[14C]O2[18O]- 7.112e-020 6.507e-020 -19.148 -19.187 -0.039 (0) Ca[14C]O3 4.126e-020 4.133e-020 -19.384 -19.384 0.001 (0) [14C]O[18O] 3.084e-020 3.089e-020 -19.511 -19.510 0.001 (0) [14C]O3-2 2.117e-020 1.483e-020 -19.674 -19.829 -0.155 (0) CaH[14C]O2[18O]+ 1.502e-021 1.378e-021 -20.823 -20.861 -0.037 (0) CaH[14C][18O]O2+ 1.502e-021 1.378e-021 -20.823 -20.861 -0.037 (0) CaH[14C]O[18O]O+ 1.502e-021 1.378e-021 -20.823 -20.861 -0.037 (0) Ca[14C]O2[18O] 2.470e-022 2.474e-022 -21.607 -21.607 0.001 (0) H[14C][18O]2O- 1.419e-022 1.298e-022 -21.848 -21.887 -0.039 (0) H[14C][18O]O[18O]- 1.419e-022 1.298e-022 -21.848 -21.887 -0.039 (0) H[14C]O[18O]2- 1.419e-022 1.298e-022 -21.848 -21.887 -0.039 (0) [14C]O2[18O]-2 1.267e-022 8.876e-023 -21.897 -22.052 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.841 -67.840 0.001 (0) [18O]2 0.000e+000 0.000e+000 -70.842 -70.841 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -18.99 -21.85 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.03 -22.53 -1.50 [14C][18O]2 [14C]H4(g) -31.16 -34.02 -2.86 [14C]H4 [14C]O2(g) -15.66 -17.13 -1.47 [14C]O2 [14C]O[18O](g) -18.04 -19.83 -1.79 [14C]O[18O] [18O]2(g) -68.55 -70.84 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.19 -14.03 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.34 -8.63 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.13 -5.93 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.02 -11.33 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -17.03 -19.89 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.32 -13.47 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.55 -65.44 -2.89 O2 O[18O](g) -65.25 -68.14 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 68. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 67. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.0500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 3.44e-018 3.44e-018 6.89e-015 Ca[14C]O2[18O](s) 2.12e-020 2.12e-020 4.24e-017 Ca[14C]O[18O]2(s) 4.35e-023 4.35e-023 8.71e-020 Ca[14C][18O]3(s) 2.98e-026 2.88e-026 5.96e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9878 permil R(13C) 1.11633e-002 -1.5137 permil R(14C) 6.96111e-015 0.59199 pmc R(18O) H2O(l) 1.99520e-003 -4.9893 permil R(18O) OH- 1.92123e-003 -41.877 permil R(18O) H3O+ 2.04133e-003 18.019 permil R(13C) CO2(aq) 1.10834e-002 -8.6595 permil R(14C) CO2(aq) 6.86176e-015 0.58354 pmc R(18O) CO2(aq) 2.07916e-003 36.885 permil R(18O) HCO3- 1.99520e-003 -4.9893 permil R(13C) HCO3- 1.11798e-002 -0.034937 permil R(14C) HCO3- 6.98167e-015 0.59374 pmc R(18O) CO3-2 1.99520e-003 -4.9893 permil R(13C) CO3-2 1.11638e-002 -1.47 permil R(14C) CO3-2 6.96165e-015 0.59203 pmc R(13C) CH4(aq) 1.10834e-002 -8.6595 permil R(14C) CH4(aq) 6.86176e-015 0.58354 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.12020e-002 1.9456 permil R(14C) Calcite 7.00936e-015 0.59609 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7079e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -3.9968e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.519e-005 6.500e-005 [14C] 4.065e-017 4.053e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.004 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.546e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 3.331e-019 CH4 3.331e-019 3.337e-019 -18.477 -18.477 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.526e-013 H2 7.628e-014 7.640e-014 -13.118 -13.117 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.149 -66.148 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.548 -68.547 0.001 (0) [13C](-4) 3.692e-021 [13C]H4 3.692e-021 3.698e-021 -20.433 -20.432 0.001 (0) [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 2.286e-033 [14C]H4 2.286e-033 2.290e-033 -32.641 -32.640 0.001 (0) [14C](4) 4.065e-017 H[14C]O3- 3.284e-017 3.004e-017 -16.484 -16.522 -0.039 (0) [14C]O2 6.833e-018 6.844e-018 -17.165 -17.165 0.001 (0) CaH[14C]O3+ 6.934e-019 6.361e-019 -18.159 -18.196 -0.037 (0) H[14C][18O]O2- 6.552e-020 5.994e-020 -19.184 -19.222 -0.039 (0) H[14C]O[18O]O- 6.552e-020 5.994e-020 -19.184 -19.222 -0.039 (0) H[14C]O2[18O]- 6.552e-020 5.994e-020 -19.184 -19.222 -0.039 (0) Ca[14C]O3 3.801e-020 3.808e-020 -19.420 -19.419 0.001 (0) [14C]O[18O] 2.841e-020 2.846e-020 -19.546 -19.546 0.001 (0) [14C]O3-2 1.950e-020 1.366e-020 -19.710 -19.865 -0.155 (0) CaH[14C]O2[18O]+ 1.384e-021 1.269e-021 -20.859 -20.896 -0.037 (0) CaH[14C][18O]O2+ 1.384e-021 1.269e-021 -20.859 -20.896 -0.037 (0) CaH[14C]O[18O]O+ 1.384e-021 1.269e-021 -20.859 -20.896 -0.037 (0) Ca[14C]O2[18O] 2.275e-022 2.279e-022 -21.643 -21.642 0.001 (0) H[14C][18O]O[18O]- 1.307e-022 1.196e-022 -21.884 -21.922 -0.039 (0) H[14C]O[18O]2- 1.307e-022 1.196e-022 -21.884 -21.922 -0.039 (0) H[14C][18O]2O- 1.307e-022 1.196e-022 -21.884 -21.922 -0.039 (0) [14C]O2[18O]-2 1.167e-022 8.177e-023 -21.933 -22.087 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.548 -68.547 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.549 -71.548 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.57 -20.43 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.06 -22.56 -1.50 [14C][18O]2 [14C]H4(g) -29.78 -32.64 -2.86 [14C]H4 [14C]O2(g) -15.70 -17.16 -1.47 [14C]O2 [14C]O[18O](g) -18.08 -19.86 -1.79 [14C]O[18O] [18O]2(g) -69.26 -71.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.22 -14.07 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.37 -8.67 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.16 -5.97 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.06 -11.37 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -15.62 -18.48 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.97 -13.12 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.26 -66.15 -2.89 O2 O[18O](g) -65.96 -68.85 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 69. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 68. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.1000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 3.17e-018 3.17e-018 6.35e-015 Ca[14C]O2[18O](s) 1.95e-020 1.95e-020 3.91e-017 Ca[14C]O[18O]2(s) 4.01e-023 4.01e-023 8.02e-020 Ca[14C][18O]3(s) 2.74e-026 2.64e-026 5.49e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9876 permil R(13C) 1.11634e-002 -1.5039 permil R(14C) 6.41277e-015 0.54536 pmc R(18O) H2O(l) 1.99520e-003 -4.9891 permil R(18O) OH- 1.92123e-003 -41.877 permil R(18O) H3O+ 2.04133e-003 18.019 permil R(13C) CO2(aq) 1.10835e-002 -8.6497 permil R(14C) CO2(aq) 6.32125e-015 0.53757 pmc R(18O) CO2(aq) 2.07916e-003 36.885 permil R(18O) HCO3- 1.99520e-003 -4.9891 permil R(13C) HCO3- 1.11799e-002 -0.025043 permil R(14C) HCO3- 6.43171e-015 0.54697 pmc R(18O) CO3-2 1.99520e-003 -4.9891 permil R(13C) CO3-2 1.11639e-002 -1.4601 permil R(14C) CO3-2 6.41327e-015 0.5454 pmc R(13C) CH4(aq) 1.10835e-002 -8.6497 permil R(14C) CH4(aq) 6.32125e-015 0.53757 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.12021e-002 1.9556 permil R(14C) Calcite 6.45722e-015 0.54914 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6187e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -1.521e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 -1.5099e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.519e-005 6.500e-005 [14C] 3.745e-017 3.734e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.021 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.535e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 4.562e-019 CH4 4.562e-019 4.569e-019 -18.341 -18.340 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.650e-013 H2 8.251e-014 8.265e-014 -13.083 -13.083 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.217 -66.216 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.616 -68.615 0.001 (0) [13C](-4) 5.056e-021 [13C]H4 5.056e-021 5.065e-021 -20.296 -20.295 0.001 (0) [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 2.884e-033 [14C]H4 2.884e-033 2.888e-033 -32.540 -32.539 0.001 (0) [14C](4) 3.745e-017 H[14C]O3- 3.025e-017 2.768e-017 -16.519 -16.558 -0.039 (0) [14C]O2 6.295e-018 6.305e-018 -17.201 -17.200 0.001 (0) CaH[14C]O3+ 6.388e-019 5.860e-019 -18.195 -18.232 -0.037 (0) H[14C][18O]O2- 6.036e-020 5.522e-020 -19.219 -19.258 -0.039 (0) H[14C]O[18O]O- 6.036e-020 5.522e-020 -19.219 -19.258 -0.039 (0) H[14C]O2[18O]- 6.036e-020 5.522e-020 -19.219 -19.258 -0.039 (0) Ca[14C]O3 3.502e-020 3.508e-020 -19.456 -19.455 0.001 (0) [14C]O[18O] 2.618e-020 2.622e-020 -19.582 -19.581 0.001 (0) [14C]O3-2 1.796e-020 1.258e-020 -19.746 -19.900 -0.155 (0) CaH[14C]O2[18O]+ 1.275e-021 1.169e-021 -20.895 -20.932 -0.037 (0) CaH[14C][18O]O2+ 1.275e-021 1.169e-021 -20.895 -20.932 -0.037 (0) CaH[14C]O[18O]O+ 1.275e-021 1.169e-021 -20.895 -20.932 -0.037 (0) Ca[14C]O2[18O] 2.096e-022 2.100e-022 -21.679 -21.678 0.001 (0) H[14C]O[18O]2- 1.204e-022 1.102e-022 -21.919 -21.958 -0.039 (0) H[14C][18O]2O- 1.204e-022 1.102e-022 -21.919 -21.958 -0.039 (0) H[14C][18O]O[18O]- 1.204e-022 1.102e-022 -21.919 -21.958 -0.039 (0) [14C]O2[18O]-2 1.075e-022 7.533e-023 -21.968 -22.123 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.616 -68.615 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.617 -71.616 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.44 -20.30 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.10 -22.60 -1.50 [14C][18O]2 [14C]H4(g) -29.68 -32.54 -2.86 [14C]H4 [14C]O2(g) -15.73 -17.20 -1.47 [14C]O2 [14C]O[18O](g) -18.11 -19.90 -1.79 [14C]O[18O] [18O]2(g) -69.33 -71.62 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.26 -14.11 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.41 -8.71 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.20 -6.01 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.10 -11.41 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -15.48 -18.34 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.93 -13.08 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.32 -66.22 -2.89 O2 O[18O](g) -66.02 -68.92 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 70. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 69. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.1500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 2.92e-018 2.92e-018 5.85e-015 Ca[14C]O2[18O](s) 1.80e-020 1.80e-020 3.60e-017 Ca[14C]O[18O]2(s) 3.70e-023 3.69e-023 7.39e-020 Ca[14C][18O]3(s) 2.53e-026 2.43e-026 5.06e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9875 permil R(13C) 1.11635e-002 -1.4948 permil R(14C) 5.90762e-015 0.5024 pmc R(18O) H2O(l) 1.99520e-003 -4.989 permil R(18O) OH- 1.92123e-003 -41.876 permil R(18O) H3O+ 2.04133e-003 18.019 permil R(13C) CO2(aq) 1.10836e-002 -8.6406 permil R(14C) CO2(aq) 5.82331e-015 0.49523 pmc R(18O) CO2(aq) 2.07916e-003 36.885 permil R(18O) HCO3- 1.99520e-003 -4.989 permil R(13C) HCO3- 1.11800e-002 -0.015926 permil R(14C) HCO3- 5.92507e-015 0.50388 pmc R(18O) CO3-2 1.99520e-003 -4.989 permil R(13C) CO3-2 1.11640e-002 -1.451 permil R(14C) CO3-2 5.90808e-015 0.50244 pmc R(13C) CH4(aq) 1.10836e-002 -8.6406 permil R(14C) CH4(aq) 5.82331e-015 0.49523 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.12022e-002 1.9647 permil R(14C) Calcite 5.94857e-015 0.50588 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6468e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 1.9318e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.519e-005 6.500e-005 [14C] 3.450e-017 3.440e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.097 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.529e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.822e-018 CH4 1.822e-018 1.825e-018 -17.739 -17.739 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 2.333e-013 H2 1.166e-013 1.168e-013 -12.933 -12.932 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.518 -66.517 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.917 -68.916 0.001 (0) [13C](-4) 2.020e-020 [13C]H4 2.020e-020 2.023e-020 -19.695 -19.694 0.001 (0) [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 1.061e-032 [14C]H4 1.061e-032 1.063e-032 -31.974 -31.974 0.001 (0) [14C](4) 3.450e-017 H[14C]O3- 2.787e-017 2.550e-017 -16.555 -16.594 -0.039 (0) [14C]O2 5.799e-018 5.808e-018 -17.237 -17.236 0.001 (0) CaH[14C]O3+ 5.885e-019 5.398e-019 -18.230 -18.268 -0.037 (0) H[14C][18O]O2- 5.560e-020 5.087e-020 -19.255 -19.294 -0.039 (0) H[14C]O[18O]O- 5.560e-020 5.087e-020 -19.255 -19.294 -0.039 (0) H[14C]O2[18O]- 5.560e-020 5.087e-020 -19.255 -19.294 -0.039 (0) Ca[14C]O3 3.226e-020 3.231e-020 -19.491 -19.491 0.001 (0) [14C]O[18O] 2.411e-020 2.415e-020 -19.618 -19.617 0.001 (0) [14C]O3-2 1.655e-020 1.159e-020 -19.781 -19.936 -0.155 (0) CaH[14C]O2[18O]+ 1.174e-021 1.077e-021 -20.930 -20.968 -0.037 (0) CaH[14C][18O]O2+ 1.174e-021 1.077e-021 -20.930 -20.968 -0.037 (0) CaH[14C]O[18O]O+ 1.174e-021 1.077e-021 -20.930 -20.968 -0.037 (0) Ca[14C]O2[18O] 1.931e-022 1.934e-022 -21.714 -21.714 0.001 (0) H[14C][18O]2O- 1.109e-022 1.015e-022 -21.955 -21.994 -0.039 (0) H[14C][18O]O[18O]- 1.109e-022 1.015e-022 -21.955 -21.994 -0.039 (0) H[14C]O[18O]2- 1.109e-022 1.015e-022 -21.955 -21.994 -0.039 (0) [14C]O2[18O]-2 9.906e-023 6.939e-023 -22.004 -22.159 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.917 -68.916 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.918 -71.917 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.83 -19.69 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.13 -22.64 -1.50 [14C][18O]2 [14C]H4(g) -29.11 -31.97 -2.86 [14C]H4 [14C]O2(g) -15.77 -17.24 -1.47 [14C]O2 [14C]O[18O](g) -18.15 -19.94 -1.79 [14C]O[18O] [18O]2(g) -69.63 -71.92 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.30 -14.14 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.44 -8.74 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.23 -6.04 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.13 -11.44 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.88 -17.74 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.78 -12.93 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.62 -66.52 -2.89 O2 O[18O](g) -66.32 -69.22 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 71. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 70. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.2000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 2.69e-018 2.69e-018 5.39e-015 Ca[14C]O2[18O](s) 1.66e-020 1.66e-020 3.32e-017 Ca[14C]O[18O]2(s) 3.40e-023 3.40e-023 6.81e-020 Ca[14C][18O]3(s) 2.33e-026 2.23e-026 4.66e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9873 permil R(13C) 1.11636e-002 -1.4864 permil R(14C) 5.44227e-015 0.46282 pmc R(18O) H2O(l) 1.99520e-003 -4.9889 permil R(18O) OH- 1.92123e-003 -41.876 permil R(18O) H3O+ 2.04133e-003 18.019 permil R(13C) CO2(aq) 1.10837e-002 -8.6323 permil R(14C) CO2(aq) 5.36459e-015 0.45622 pmc R(18O) CO2(aq) 2.07916e-003 36.885 permil R(18O) HCO3- 1.99520e-003 -4.9889 permil R(13C) HCO3- 1.11801e-002 -0.0075245 permil R(14C) HCO3- 5.45834e-015 0.46419 pmc R(18O) CO3-2 1.99520e-003 -4.9889 permil R(13C) CO3-2 1.11641e-002 -1.4426 permil R(14C) CO3-2 5.44269e-015 0.46286 pmc R(13C) CH4(aq) 1.10837e-002 -8.6323 permil R(14C) CH4(aq) 5.36459e-015 0.45622 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.12023e-002 1.9731 permil R(14C) Calcite 5.47999e-015 0.46603 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5928e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 3.3307e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.519e-005 6.500e-005 [14C] 3.178e-017 3.169e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.106 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.509e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 2.149e-018 CH4 2.149e-018 2.153e-018 -17.668 -17.667 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 2.431e-013 H2 1.216e-013 1.218e-013 -12.915 -12.914 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.554 -66.553 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.953 -68.952 0.001 (0) [13C](-4) 2.382e-020 [13C]H4 2.382e-020 2.386e-020 -19.623 -19.622 0.001 (0) [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 1.153e-032 [14C]H4 1.153e-032 1.155e-032 -31.938 -31.937 0.001 (0) [14C](4) 3.178e-017 H[14C]O3- 2.567e-017 2.349e-017 -16.591 -16.629 -0.039 (0) [14C]O2 5.342e-018 5.351e-018 -17.272 -17.272 0.001 (0) CaH[14C]O3+ 5.421e-019 4.973e-019 -18.266 -18.303 -0.037 (0) H[14C][18O]O2- 5.122e-020 4.686e-020 -19.291 -19.329 -0.039 (0) H[14C]O[18O]O- 5.122e-020 4.686e-020 -19.291 -19.329 -0.039 (0) H[14C]O2[18O]- 5.122e-020 4.686e-020 -19.291 -19.329 -0.039 (0) Ca[14C]O3 2.972e-020 2.977e-020 -19.527 -19.526 0.001 (0) [14C]O[18O] 2.221e-020 2.225e-020 -19.653 -19.653 0.001 (0) [14C]O3-2 1.525e-020 1.068e-020 -19.817 -19.971 -0.155 (0) CaH[14C]O2[18O]+ 1.082e-021 9.922e-022 -20.966 -21.003 -0.037 (0) CaH[14C][18O]O2+ 1.082e-021 9.922e-022 -20.966 -21.003 -0.037 (0) CaH[14C]O[18O]O+ 1.082e-021 9.922e-022 -20.966 -21.003 -0.037 (0) Ca[14C]O2[18O] 1.779e-022 1.782e-022 -21.750 -21.749 0.001 (0) H[14C][18O]O[18O]- 1.022e-022 9.350e-023 -21.991 -22.029 -0.039 (0) H[14C]O[18O]2- 1.022e-022 9.350e-023 -21.991 -22.029 -0.039 (0) H[14C][18O]2O- 1.022e-022 9.350e-023 -21.991 -22.029 -0.039 (0) [14C]O2[18O]-2 9.125e-023 6.393e-023 -22.040 -22.194 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.953 -68.952 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.954 -71.953 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.76 -19.62 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.17 -22.67 -1.50 [14C][18O]2 [14C]H4(g) -29.08 -31.94 -2.86 [14C]H4 [14C]O2(g) -15.80 -17.27 -1.47 [14C]O2 [14C]O[18O](g) -18.18 -19.97 -1.79 [14C]O[18O] [18O]2(g) -69.66 -71.95 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.33 -14.18 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.48 -8.78 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.27 -6.08 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.17 -11.48 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.81 -17.67 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.76 -12.91 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.66 -66.55 -2.89 O2 O[18O](g) -66.36 -69.25 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 72. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 71. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.2500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 2.48e-018 2.48e-018 4.96e-015 Ca[14C]O2[18O](s) 1.53e-020 1.53e-020 3.06e-017 Ca[14C]O[18O]2(s) 3.14e-023 3.14e-023 6.27e-020 Ca[14C][18O]3(s) 2.15e-026 2.05e-026 4.29e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9872 permil R(13C) 1.11637e-002 -1.4786 permil R(14C) 5.01357e-015 0.42636 pmc R(18O) H2O(l) 1.99520e-003 -4.9887 permil R(18O) OH- 1.92123e-003 -41.876 permil R(18O) H3O+ 2.04133e-003 18.019 permil R(13C) CO2(aq) 1.10838e-002 -8.6246 permil R(14C) CO2(aq) 4.94201e-015 0.42028 pmc R(18O) CO2(aq) 2.07916e-003 36.885 permil R(18O) HCO3- 1.99520e-003 -4.9887 permil R(13C) HCO3- 1.11802e-002 0.00021708 permil R(14C) HCO3- 5.02838e-015 0.42762 pmc R(18O) CO3-2 1.99520e-003 -4.9887 permil R(13C) CO3-2 1.11642e-002 -1.4349 permil R(14C) CO3-2 5.01395e-015 0.4264 pmc R(13C) CH4(aq) 1.10838e-002 -8.6246 permil R(14C) CH4(aq) 4.94201e-015 0.42028 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.12023e-002 1.9809 permil R(14C) Calcite 5.04831e-015 0.42932 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6877e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-013 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.519e-005 6.500e-005 [14C] 2.928e-017 2.919e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.099 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.507e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.889e-018 CH4 1.889e-018 1.892e-018 -17.724 -17.723 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 2.354e-013 H2 1.177e-013 1.179e-013 -12.929 -12.928 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.526 -66.525 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.924 -68.924 0.001 (0) [13C](-4) 2.094e-020 [13C]H4 2.094e-020 2.097e-020 -19.679 -19.678 0.001 (0) [13C](4) 6.519e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 9.336e-033 [14C]H4 9.336e-033 9.352e-033 -32.030 -32.029 0.001 (0) [14C](4) 2.928e-017 H[14C]O3- 2.365e-017 2.164e-017 -16.626 -16.665 -0.039 (0) [14C]O2 4.921e-018 4.929e-018 -17.308 -17.307 0.001 (0) CaH[14C]O3+ 4.994e-019 4.581e-019 -18.302 -18.339 -0.037 (0) H[14C][18O]O2- 4.719e-020 4.317e-020 -19.326 -19.365 -0.039 (0) H[14C]O[18O]O- 4.719e-020 4.317e-020 -19.326 -19.365 -0.039 (0) H[14C]O2[18O]- 4.719e-020 4.317e-020 -19.326 -19.365 -0.039 (0) Ca[14C]O3 2.738e-020 2.742e-020 -19.563 -19.562 0.001 (0) [14C]O[18O] 2.046e-020 2.050e-020 -19.689 -19.688 0.001 (0) [14C]O3-2 1.404e-020 9.839e-021 -19.852 -20.007 -0.155 (0) CaH[14C]O2[18O]+ 9.964e-022 9.141e-022 -21.002 -21.039 -0.037 (0) CaH[14C][18O]O2+ 9.964e-022 9.141e-022 -21.002 -21.039 -0.037 (0) CaH[14C]O[18O]O+ 9.964e-022 9.141e-022 -21.002 -21.039 -0.037 (0) Ca[14C]O2[18O] 1.639e-022 1.641e-022 -21.785 -21.785 0.001 (0) H[14C]O[18O]2- 9.415e-023 8.613e-023 -22.026 -22.065 -0.039 (0) H[14C][18O]2O- 9.415e-023 8.613e-023 -22.026 -22.065 -0.039 (0) H[14C][18O]O[18O]- 9.415e-023 8.613e-023 -22.026 -22.065 -0.039 (0) [14C]O2[18O]-2 8.407e-023 5.889e-023 -22.075 -22.230 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.924 -68.924 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.926 -71.925 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.82 -19.68 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.20 -22.71 -1.50 [14C][18O]2 [14C]H4(g) -29.17 -32.03 -2.86 [14C]H4 [14C]O2(g) -15.84 -17.31 -1.47 [14C]O2 [14C]O[18O](g) -18.22 -20.01 -1.79 [14C]O[18O] [18O]2(g) -69.63 -71.92 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.37 -14.21 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.51 -8.81 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.30 -6.11 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.20 -11.51 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.86 -17.72 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.78 -12.93 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.63 -66.52 -2.89 O2 O[18O](g) -66.33 -69.22 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 73. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 72. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.3000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 2.29e-018 2.29e-018 4.57e-015 Ca[14C]O2[18O](s) 1.41e-020 1.41e-020 2.81e-017 Ca[14C]O[18O]2(s) 2.89e-023 2.89e-023 5.78e-020 Ca[14C][18O]3(s) 1.98e-026 1.88e-026 3.95e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9871 permil R(13C) 1.11637e-002 -1.4715 permil R(14C) 4.61864e-015 0.39278 pmc R(18O) H2O(l) 1.99520e-003 -4.9886 permil R(18O) OH- 1.92123e-003 -41.876 permil R(18O) H3O+ 2.04133e-003 18.019 permil R(13C) CO2(aq) 1.10839e-002 -8.6176 permil R(14C) CO2(aq) 4.55272e-015 0.38717 pmc R(18O) CO2(aq) 2.07916e-003 36.886 permil R(18O) HCO3- 1.99520e-003 -4.9886 permil R(13C) HCO3- 1.11803e-002 0.0073508 permil R(14C) HCO3- 4.63228e-015 0.39394 pmc R(18O) CO3-2 1.99520e-003 -4.9886 permil R(13C) CO3-2 1.11642e-002 -1.4277 permil R(14C) CO3-2 4.61899e-015 0.39281 pmc R(13C) CH4(aq) 1.10839e-002 -8.6176 permil R(14C) CH4(aq) 4.55272e-015 0.38717 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.12024e-002 1.988 permil R(14C) Calcite 4.65065e-015 0.3955 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.7764e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6815e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -1.2101e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.519e-005 6.500e-005 [14C] 2.697e-017 2.689e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.071 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.510e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.132e-018 CH4 1.132e-018 1.134e-018 -17.946 -17.945 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 2.071e-013 H2 1.036e-013 1.037e-013 -12.985 -12.984 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.414 -66.414 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.813 -68.813 0.001 (0) [13C](-4) 1.255e-020 [13C]H4 1.255e-020 1.257e-020 -19.901 -19.901 0.001 (0) [13C](4) 6.519e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 5.154e-033 [14C]H4 5.154e-033 5.162e-033 -32.288 -32.287 0.001 (0) [14C](4) 2.697e-017 H[14C]O3- 2.179e-017 1.993e-017 -16.662 -16.700 -0.039 (0) [14C]O2 4.534e-018 4.541e-018 -17.344 -17.343 0.001 (0) CaH[14C]O3+ 4.601e-019 4.220e-019 -18.337 -18.375 -0.037 (0) H[14C][18O]O2- 4.347e-020 3.977e-020 -19.362 -19.400 -0.039 (0) H[14C]O[18O]O- 4.347e-020 3.977e-020 -19.362 -19.400 -0.039 (0) H[14C]O2[18O]- 4.347e-020 3.977e-020 -19.362 -19.400 -0.039 (0) Ca[14C]O3 2.522e-020 2.526e-020 -19.598 -19.598 0.001 (0) [14C]O[18O] 1.885e-020 1.888e-020 -19.725 -19.724 0.001 (0) [14C]O3-2 1.294e-020 9.064e-021 -19.888 -20.043 -0.155 (0) CaH[14C]O2[18O]+ 9.180e-022 8.421e-022 -21.037 -21.075 -0.037 (0) CaH[14C][18O]O2+ 9.180e-022 8.421e-022 -21.037 -21.075 -0.037 (0) CaH[14C]O[18O]O+ 9.180e-022 8.421e-022 -21.037 -21.075 -0.037 (0) Ca[14C]O2[18O] 1.510e-022 1.512e-022 -21.821 -21.820 0.001 (0) H[14C][18O]2O- 8.673e-023 7.935e-023 -22.062 -22.100 -0.039 (0) H[14C][18O]O[18O]- 8.673e-023 7.935e-023 -22.062 -22.100 -0.039 (0) H[14C]O[18O]2- 8.673e-023 7.935e-023 -22.062 -22.100 -0.039 (0) [14C]O2[18O]-2 7.744e-023 5.425e-023 -22.111 -22.266 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.813 -68.813 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.814 -71.814 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.04 -19.90 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.24 -22.74 -1.50 [14C][18O]2 [14C]H4(g) -29.43 -32.29 -2.86 [14C]H4 [14C]O2(g) -15.87 -17.34 -1.47 [14C]O2 [14C]O[18O](g) -18.26 -20.04 -1.79 [14C]O[18O] [18O]2(g) -69.52 -71.81 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.40 -14.25 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.55 -8.85 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.34 -6.15 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.24 -11.55 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -15.09 -17.95 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.83 -12.98 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.52 -66.41 -2.89 O2 O[18O](g) -66.22 -69.11 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 74. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 73. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.3500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 2.11e-018 2.11e-018 4.21e-015 Ca[14C]O2[18O](s) 1.30e-020 1.30e-020 2.59e-017 Ca[14C]O[18O]2(s) 2.66e-023 2.66e-023 5.32e-020 Ca[14C][18O]3(s) 1.82e-026 1.72e-026 3.64e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9869 permil R(13C) 1.11638e-002 -1.4649 permil R(14C) 4.25482e-015 0.36184 pmc R(18O) H2O(l) 1.99520e-003 -4.9884 permil R(18O) OH- 1.92123e-003 -41.876 permil R(18O) H3O+ 2.04133e-003 18.019 permil R(13C) CO2(aq) 1.10839e-002 -8.611 permil R(14C) CO2(aq) 4.19409e-015 0.35667 pmc R(18O) CO2(aq) 2.07916e-003 36.886 permil R(18O) HCO3- 1.99520e-003 -4.9884 permil R(13C) HCO3- 1.11804e-002 0.013924 permil R(14C) HCO3- 4.26738e-015 0.36291 pmc R(18O) CO3-2 1.99520e-003 -4.9884 permil R(13C) CO3-2 1.11643e-002 -1.4212 permil R(14C) CO3-2 4.25515e-015 0.36187 pmc R(13C) CH4(aq) 1.10839e-002 -8.611 permil R(14C) CH4(aq) 4.19409e-015 0.35667 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.12025e-002 1.9946 permil R(14C) Calcite 4.28431e-015 0.36435 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -8.8818e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5331e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -4.996e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.519e-005 6.500e-005 [14C] 2.485e-017 2.477e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.008 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.534e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 3.542e-019 CH4 3.542e-019 3.548e-019 -18.451 -18.450 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.549e-013 H2 7.745e-014 7.758e-014 -13.111 -13.110 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.162 -66.161 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.561 -68.560 0.001 (0) [13C](-4) 3.926e-021 [13C]H4 3.926e-021 3.932e-021 -20.406 -20.405 0.001 (0) [13C](4) 6.519e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 1.485e-033 [14C]H4 1.485e-033 1.488e-033 -32.828 -32.827 0.001 (0) [14C](4) 2.485e-017 H[14C]O3- 2.007e-017 1.836e-017 -16.697 -16.736 -0.039 (0) [14C]O2 4.176e-018 4.183e-018 -17.379 -17.378 0.001 (0) CaH[14C]O3+ 4.238e-019 3.888e-019 -18.373 -18.410 -0.037 (0) H[14C][18O]O2- 4.005e-020 3.664e-020 -19.397 -19.436 -0.039 (0) H[14C]O[18O]O- 4.005e-020 3.664e-020 -19.397 -19.436 -0.039 (0) H[14C]O2[18O]- 4.005e-020 3.664e-020 -19.397 -19.436 -0.039 (0) Ca[14C]O3 2.324e-020 2.327e-020 -19.634 -19.633 0.001 (0) [14C]O[18O] 1.737e-020 1.740e-020 -19.760 -19.760 0.001 (0) [14C]O3-2 1.192e-020 8.350e-021 -19.924 -20.078 -0.155 (0) CaH[14C]O2[18O]+ 8.456e-022 7.757e-022 -21.073 -21.110 -0.037 (0) CaH[14C][18O]O2+ 8.456e-022 7.757e-022 -21.073 -21.110 -0.037 (0) CaH[14C]O[18O]O+ 8.456e-022 7.757e-022 -21.073 -21.110 -0.037 (0) Ca[14C]O2[18O] 1.391e-022 1.393e-022 -21.857 -21.856 0.001 (0) H[14C][18O]O[18O]- 7.990e-023 7.310e-023 -22.097 -22.136 -0.039 (0) H[14C]O[18O]2- 7.990e-023 7.310e-023 -22.097 -22.136 -0.039 (0) H[14C][18O]2O- 7.990e-023 7.310e-023 -22.097 -22.136 -0.039 (0) [14C]O2[18O]-2 7.134e-023 4.998e-023 -22.147 -22.301 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.561 -68.560 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.562 -71.561 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.55 -20.41 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.27 -22.78 -1.50 [14C][18O]2 [14C]H4(g) -29.97 -32.83 -2.86 [14C]H4 [14C]O2(g) -15.91 -17.38 -1.47 [14C]O2 [14C]O[18O](g) -18.29 -20.08 -1.79 [14C]O[18O] [18O]2(g) -69.27 -71.56 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.44 -14.28 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.59 -8.88 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.38 -6.18 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -15.59 -18.45 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.96 -13.11 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.27 -66.16 -2.89 O2 O[18O](g) -65.97 -68.86 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 75. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 74. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.4000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.94e-018 1.94e-018 3.88e-015 Ca[14C]O2[18O](s) 1.19e-020 1.19e-020 2.39e-017 Ca[14C]O[18O]2(s) 2.45e-023 2.45e-023 4.90e-020 Ca[14C][18O]3(s) 1.68e-026 1.58e-026 3.35e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9868 permil R(13C) 1.11639e-002 -1.4589 permil R(14C) 3.91966e-015 0.33334 pmc R(18O) H2O(l) 1.99520e-003 -4.9883 permil R(18O) OH- 1.92123e-003 -41.876 permil R(18O) H3O+ 2.04133e-003 18.02 permil R(13C) CO2(aq) 1.10840e-002 -8.605 permil R(14C) CO2(aq) 3.86371e-015 0.32858 pmc R(18O) CO2(aq) 2.07916e-003 36.886 permil R(18O) HCO3- 1.99520e-003 -4.9883 permil R(13C) HCO3- 1.11804e-002 0.019982 permil R(14C) HCO3- 3.93123e-015 0.33432 pmc R(18O) CO3-2 1.99520e-003 -4.9883 permil R(13C) CO3-2 1.11644e-002 -1.4151 permil R(14C) CO3-2 3.91996e-015 0.33336 pmc R(13C) CH4(aq) 1.10840e-002 -8.605 permil R(14C) CH4(aq) 3.86371e-015 0.32858 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.12026e-002 2.0007 permil R(14C) Calcite 3.94682e-015 0.33565 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6157e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.519e-005 6.500e-005 [14C] 2.289e-017 2.282e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.066 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.542e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.037e-018 CH4 1.037e-018 1.039e-018 -17.984 -17.983 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 2.026e-013 H2 1.013e-013 1.015e-013 -12.994 -12.994 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.395 -66.395 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.794 -68.794 0.001 (0) [13C](-4) 1.150e-020 [13C]H4 1.150e-020 1.152e-020 -19.939 -19.939 0.001 (0) [13C](4) 6.519e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 4.008e-033 [14C]H4 4.008e-033 4.014e-033 -32.397 -32.396 0.001 (0) [14C](4) 2.289e-017 H[14C]O3- 1.849e-017 1.692e-017 -16.733 -16.772 -0.039 (0) [14C]O2 3.847e-018 3.854e-018 -17.415 -17.414 0.001 (0) CaH[14C]O3+ 3.905e-019 3.582e-019 -18.408 -18.446 -0.037 (0) H[14C][18O]O2- 3.689e-020 3.375e-020 -19.433 -19.472 -0.039 (0) H[14C]O[18O]O- 3.689e-020 3.375e-020 -19.433 -19.472 -0.039 (0) H[14C]O2[18O]- 3.689e-020 3.375e-020 -19.433 -19.472 -0.039 (0) Ca[14C]O3 2.140e-020 2.144e-020 -19.669 -19.669 0.001 (0) [14C]O[18O] 1.600e-020 1.603e-020 -19.796 -19.795 0.001 (0) [14C]O3-2 1.098e-020 7.692e-021 -19.959 -20.114 -0.155 (0) CaH[14C]O2[18O]+ 7.790e-022 7.146e-022 -21.108 -21.146 -0.037 (0) CaH[14C][18O]O2+ 7.790e-022 7.146e-022 -21.108 -21.146 -0.037 (0) CaH[14C]O[18O]O+ 7.790e-022 7.146e-022 -21.108 -21.146 -0.037 (0) Ca[14C]O2[18O] 1.281e-022 1.283e-022 -21.892 -21.892 0.001 (0) H[14C]O[18O]2- 7.361e-023 6.734e-023 -22.133 -22.172 -0.039 (0) H[14C][18O]2O- 7.361e-023 6.734e-023 -22.133 -22.172 -0.039 (0) H[14C][18O]O[18O]- 7.361e-023 6.734e-023 -22.133 -22.172 -0.039 (0) [14C]O2[18O]-2 6.572e-023 4.604e-023 -22.182 -22.337 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.794 -68.794 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.795 -71.795 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.08 -19.94 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.31 -22.81 -1.50 [14C][18O]2 [14C]H4(g) -29.54 -32.40 -2.86 [14C]H4 [14C]O2(g) -15.95 -17.41 -1.47 [14C]O2 [14C]O[18O](g) -18.33 -20.11 -1.79 [14C]O[18O] [18O]2(g) -69.50 -71.79 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.47 -14.32 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.62 -8.92 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.41 -6.22 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.31 -11.62 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -15.12 -17.98 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.84 -12.99 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.50 -66.39 -2.89 O2 O[18O](g) -66.20 -69.09 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 76. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 75. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.4500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.79e-018 1.79e-018 3.57e-015 Ca[14C]O2[18O](s) 1.10e-020 1.10e-020 2.20e-017 Ca[14C]O[18O]2(s) 2.26e-023 2.26e-023 4.52e-020 Ca[14C][18O]3(s) 1.55e-026 1.45e-026 3.09e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9867 permil R(13C) 1.11640e-002 -1.4533 permil R(14C) 3.61090e-015 0.30708 pmc R(18O) H2O(l) 1.99520e-003 -4.9882 permil R(18O) OH- 1.92123e-003 -41.876 permil R(18O) H3O+ 2.04133e-003 18.02 permil R(13C) CO2(aq) 1.10841e-002 -8.5995 permil R(14C) CO2(aq) 3.55936e-015 0.3027 pmc R(18O) CO2(aq) 2.07916e-003 36.886 permil R(18O) HCO3- 1.99520e-003 -4.9882 permil R(13C) HCO3- 1.11805e-002 0.025563 permil R(14C) HCO3- 3.62156e-015 0.30799 pmc R(18O) CO3-2 1.99520e-003 -4.9882 permil R(13C) CO3-2 1.11644e-002 -1.4096 permil R(14C) CO3-2 3.61117e-015 0.3071 pmc R(13C) CH4(aq) 1.10841e-002 -8.5995 permil R(14C) CH4(aq) 3.55936e-015 0.3027 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.12026e-002 2.0063 permil R(14C) Calcite 3.63592e-015 0.30921 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.5535e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6863e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.500e-005 [14C] 2.109e-017 2.103e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.107 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.551e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 2.211e-018 CH4 2.211e-018 2.215e-018 -17.655 -17.655 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 2.449e-013 H2 1.224e-013 1.226e-013 -12.912 -12.911 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.560 -66.559 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.959 -68.958 0.001 (0) [13C](-4) 2.451e-020 [13C]H4 2.451e-020 2.455e-020 -19.611 -19.610 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 7.869e-033 [14C]H4 7.869e-033 7.882e-033 -32.104 -32.103 0.001 (0) [14C](4) 2.109e-017 H[14C]O3- 1.703e-017 1.558e-017 -16.769 -16.807 -0.039 (0) [14C]O2 3.544e-018 3.550e-018 -17.450 -17.450 0.001 (0) CaH[14C]O3+ 3.597e-019 3.300e-019 -18.444 -18.482 -0.037 (0) H[14C][18O]O2- 3.399e-020 3.109e-020 -19.469 -19.507 -0.039 (0) H[14C]O[18O]O- 3.399e-020 3.109e-020 -19.469 -19.507 -0.039 (0) H[14C]O2[18O]- 3.399e-020 3.109e-020 -19.469 -19.507 -0.039 (0) Ca[14C]O3 1.972e-020 1.975e-020 -19.705 -19.704 0.001 (0) [14C]O[18O] 1.474e-020 1.476e-020 -19.832 -19.831 0.001 (0) [14C]O3-2 1.012e-020 7.086e-021 -19.995 -20.150 -0.155 (0) CaH[14C]O2[18O]+ 7.177e-022 6.583e-022 -21.144 -21.182 -0.037 (0) CaH[14C][18O]O2+ 7.177e-022 6.583e-022 -21.144 -21.182 -0.037 (0) CaH[14C]O[18O]O+ 7.177e-022 6.583e-022 -21.144 -21.182 -0.037 (0) Ca[14C]O2[18O] 1.180e-022 1.182e-022 -21.928 -21.927 0.001 (0) H[14C][18O]2O- 6.781e-023 6.204e-023 -22.169 -22.207 -0.039 (0) H[14C][18O]O[18O]- 6.781e-023 6.204e-023 -22.169 -22.207 -0.039 (0) H[14C]O[18O]2- 6.781e-023 6.204e-023 -22.169 -22.207 -0.039 (0) [14C]O2[18O]-2 6.055e-023 4.242e-023 -22.218 -22.372 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.959 -68.958 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.960 -71.959 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.75 -19.61 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.35 -22.85 -1.50 [14C][18O]2 [14C]H4(g) -29.24 -32.10 -2.86 [14C]H4 [14C]O2(g) -15.98 -17.45 -1.47 [14C]O2 [14C]O[18O](g) -18.36 -20.15 -1.79 [14C]O[18O] [18O]2(g) -69.67 -71.96 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.51 -14.36 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.66 -8.96 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.45 -6.26 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.35 -11.66 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.79 -17.65 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.76 -12.91 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.67 -66.56 -2.89 O2 O[18O](g) -66.37 -69.26 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 77. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 76. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.5000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.65e-018 1.65e-018 3.29e-015 Ca[14C]O2[18O](s) 1.01e-020 1.01e-020 2.03e-017 Ca[14C]O[18O]2(s) 2.08e-023 2.08e-023 4.16e-020 Ca[14C][18O]3(s) 1.42e-026 1.32e-026 2.85e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9865 permil R(13C) 1.11640e-002 -1.4482 permil R(14C) 3.32646e-015 0.28289 pmc R(18O) H2O(l) 1.99520e-003 -4.988 permil R(18O) OH- 1.92123e-003 -41.875 permil R(18O) H3O+ 2.04133e-003 18.02 permil R(13C) CO2(aq) 1.10841e-002 -8.5944 permil R(14C) CO2(aq) 3.27898e-015 0.27885 pmc R(18O) CO2(aq) 2.07916e-003 36.886 permil R(18O) HCO3- 1.99520e-003 -4.988 permil R(13C) HCO3- 1.11805e-002 0.030707 permil R(14C) HCO3- 3.33628e-015 0.28372 pmc R(18O) CO3-2 1.99520e-003 -4.988 permil R(13C) CO3-2 1.11645e-002 -1.4044 permil R(14C) CO3-2 3.32671e-015 0.28291 pmc R(13C) CH4(aq) 1.10841e-002 -8.5944 permil R(14C) CH4(aq) 3.27898e-015 0.27885 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.12027e-002 2.0114 permil R(14C) Calcite 3.34951e-015 0.28485 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7828e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 1.4211e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 1.0436e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 1.943e-017 1.937e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.122 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.551e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 2.905e-018 CH4 2.905e-018 2.910e-018 -17.537 -17.536 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 2.621e-013 H2 1.311e-013 1.313e-013 -12.882 -12.882 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.619 -66.618 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.018 -69.017 0.001 (0) [13C](-4) 3.220e-020 [13C]H4 3.220e-020 3.225e-020 -19.492 -19.491 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 9.525e-033 [14C]H4 9.525e-033 9.540e-033 -32.021 -32.020 0.001 (0) [14C](4) 1.943e-017 H[14C]O3- 1.569e-017 1.436e-017 -16.804 -16.843 -0.039 (0) [14C]O2 3.265e-018 3.271e-018 -17.486 -17.485 0.001 (0) CaH[14C]O3+ 3.314e-019 3.040e-019 -18.480 -18.517 -0.037 (0) H[14C][18O]O2- 3.131e-020 2.864e-020 -19.504 -19.543 -0.039 (0) H[14C]O[18O]O- 3.131e-020 2.864e-020 -19.504 -19.543 -0.039 (0) H[14C]O2[18O]- 3.131e-020 2.864e-020 -19.504 -19.543 -0.039 (0) Ca[14C]O3 1.817e-020 1.820e-020 -19.741 -19.740 0.001 (0) [14C]O[18O] 1.358e-020 1.360e-020 -19.867 -19.866 0.001 (0) [14C]O3-2 9.319e-021 6.528e-021 -20.031 -20.185 -0.155 (0) CaH[14C]O2[18O]+ 6.611e-022 6.065e-022 -21.180 -21.217 -0.037 (0) CaH[14C][18O]O2+ 6.611e-022 6.065e-022 -21.180 -21.217 -0.037 (0) CaH[14C]O[18O]O+ 6.611e-022 6.065e-022 -21.180 -21.217 -0.037 (0) Ca[14C]O2[18O] 1.087e-022 1.089e-022 -21.964 -21.963 0.001 (0) H[14C][18O]O[18O]- 6.247e-023 5.715e-023 -22.204 -22.243 -0.039 (0) H[14C]O[18O]2- 6.247e-023 5.715e-023 -22.204 -22.243 -0.039 (0) H[14C][18O]2O- 6.247e-023 5.715e-023 -22.204 -22.243 -0.039 (0) [14C]O2[18O]-2 5.578e-023 3.907e-023 -22.254 -22.408 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.018 -69.017 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.019 -72.018 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.63 -19.49 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.38 -22.89 -1.50 [14C][18O]2 [14C]H4(g) -29.16 -32.02 -2.86 [14C]H4 [14C]O2(g) -16.02 -17.49 -1.47 [14C]O2 [14C]O[18O](g) -18.40 -20.19 -1.79 [14C]O[18O] [18O]2(g) -69.73 -72.02 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.55 -14.39 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.69 -8.99 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.48 -6.29 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.38 -11.69 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.68 -17.54 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.73 -12.88 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.73 -66.62 -2.89 O2 O[18O](g) -66.43 -69.32 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 78. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 77. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.5500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.52e-018 1.52e-018 3.03e-015 Ca[14C]O2[18O](s) 9.34e-021 9.34e-021 1.87e-017 Ca[14C]O[18O]2(s) 1.92e-023 1.92e-023 3.83e-020 Ca[14C][18O]3(s) 1.31e-026 1.21e-026 2.62e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9864 permil R(13C) 1.11641e-002 -1.4435 permil R(14C) 3.06443e-015 0.26061 pmc R(18O) H2O(l) 1.99520e-003 -4.9879 permil R(18O) OH- 1.92123e-003 -41.875 permil R(18O) H3O+ 2.04133e-003 18.02 permil R(13C) CO2(aq) 1.10842e-002 -8.5897 permil R(14C) CO2(aq) 3.02069e-015 0.25689 pmc R(18O) CO2(aq) 2.07916e-003 36.886 permil R(18O) HCO3- 1.99520e-003 -4.9879 permil R(13C) HCO3- 1.11806e-002 0.035447 permil R(14C) HCO3- 3.07348e-015 0.26138 pmc R(18O) CO3-2 1.99520e-003 -4.9879 permil R(13C) CO3-2 1.11646e-002 -1.3997 permil R(14C) CO3-2 3.06466e-015 0.26063 pmc R(13C) CH4(aq) 1.10842e-002 -8.5897 permil R(14C) CH4(aq) 3.02069e-015 0.25689 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.12027e-002 2.0162 permil R(14C) Calcite 3.08566e-015 0.26241 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6711e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -8.8818e-013 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 1.790e-017 1.784e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.192 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.555e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.049e-017 CH4 1.049e-017 1.050e-017 -16.979 -16.979 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.613e-013 H2 1.807e-013 1.810e-013 -12.743 -12.742 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.898 -66.897 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.297 -69.296 0.001 (0) [13C](-4) 1.162e-019 [13C]H4 1.162e-019 1.164e-019 -18.935 -18.934 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 3.167e-032 [14C]H4 3.167e-032 3.173e-032 -31.499 -31.499 0.001 (0) [14C](4) 1.790e-017 H[14C]O3- 1.446e-017 1.323e-017 -16.840 -16.879 -0.039 (0) [14C]O2 3.008e-018 3.013e-018 -17.522 -17.521 0.001 (0) CaH[14C]O3+ 3.053e-019 2.800e-019 -18.515 -18.553 -0.037 (0) H[14C][18O]O2- 2.884e-020 2.639e-020 -19.540 -19.579 -0.039 (0) H[14C]O[18O]O- 2.884e-020 2.639e-020 -19.540 -19.579 -0.039 (0) H[14C]O2[18O]- 2.884e-020 2.639e-020 -19.540 -19.579 -0.039 (0) Ca[14C]O3 1.673e-020 1.676e-020 -19.776 -19.776 0.001 (0) [14C]O[18O] 1.251e-020 1.253e-020 -19.903 -19.902 0.001 (0) [14C]O3-2 8.585e-021 6.014e-021 -20.066 -20.221 -0.155 (0) CaH[14C]O2[18O]+ 6.091e-022 5.587e-022 -21.215 -21.253 -0.037 (0) CaH[14C][18O]O2+ 6.091e-022 5.587e-022 -21.215 -21.253 -0.037 (0) CaH[14C]O[18O]O+ 6.091e-022 5.587e-022 -21.215 -21.253 -0.037 (0) Ca[14C]O2[18O] 1.002e-022 1.003e-022 -21.999 -21.999 0.001 (0) H[14C]O[18O]2- 5.755e-023 5.265e-023 -22.240 -22.279 -0.039 (0) H[14C][18O]2O- 5.755e-023 5.265e-023 -22.240 -22.279 -0.039 (0) H[14C][18O]O[18O]- 5.755e-023 5.265e-023 -22.240 -22.279 -0.039 (0) [14C]O2[18O]-2 5.138e-023 3.600e-023 -22.289 -22.444 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.297 -69.296 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.298 -72.297 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.07 -18.93 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.42 -22.92 -1.50 [14C][18O]2 [14C]H4(g) -28.64 -31.50 -2.86 [14C]H4 [14C]O2(g) -16.05 -17.52 -1.47 [14C]O2 [14C]O[18O](g) -18.43 -20.22 -1.79 [14C]O[18O] [18O]2(g) -70.01 -72.30 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.58 -14.43 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.73 -9.03 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.52 -6.33 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.42 -11.73 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.12 -16.98 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.59 -12.74 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.00 -66.90 -2.89 O2 O[18O](g) -66.70 -69.60 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 79. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 78. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.6000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.40e-018 1.40e-018 2.79e-015 Ca[14C]O2[18O](s) 8.60e-021 8.60e-021 1.72e-017 Ca[14C]O[18O]2(s) 1.77e-023 1.77e-023 3.53e-020 Ca[14C][18O]3(s) 1.21e-026 1.11e-026 2.42e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9862 permil R(13C) 1.11641e-002 -1.4391 permil R(14C) 2.82303e-015 0.24008 pmc R(18O) H2O(l) 1.99520e-003 -4.9878 permil R(18O) OH- 1.92123e-003 -41.875 permil R(18O) H3O+ 2.04133e-003 18.02 permil R(13C) CO2(aq) 1.10842e-002 -8.5854 permil R(14C) CO2(aq) 2.78274e-015 0.23665 pmc R(18O) CO2(aq) 2.07916e-003 36.886 permil R(18O) HCO3- 1.99520e-003 -4.9878 permil R(13C) HCO3- 1.11806e-002 0.039814 permil R(14C) HCO3- 2.83137e-015 0.24079 pmc R(18O) CO3-2 1.99520e-003 -4.9878 permil R(13C) CO3-2 1.11646e-002 -1.3953 permil R(14C) CO3-2 2.82325e-015 0.2401 pmc R(13C) CH4(aq) 1.10842e-002 -8.5854 permil R(14C) CH4(aq) 2.78274e-015 0.23665 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.12028e-002 2.0205 permil R(14C) Calcite 2.84260e-015 0.24174 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7358e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -6.4393e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -8.3267e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 1.649e-017 1.644e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.210 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.563e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.462e-017 CH4 1.462e-017 1.465e-017 -16.835 -16.834 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.927e-013 H2 1.963e-013 1.967e-013 -12.707 -12.706 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.970 -66.969 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.369 -69.368 0.001 (0) [13C](-4) 1.621e-019 [13C]H4 1.621e-019 1.624e-019 -18.790 -18.790 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 4.069e-032 [14C]H4 4.069e-032 4.076e-032 -31.390 -31.390 0.001 (0) [14C](4) 1.649e-017 H[14C]O3- 1.332e-017 1.218e-017 -16.876 -16.914 -0.039 (0) [14C]O2 2.771e-018 2.776e-018 -17.557 -17.557 0.001 (0) CaH[14C]O3+ 2.812e-019 2.580e-019 -18.551 -18.588 -0.037 (0) H[14C][18O]O2- 2.657e-020 2.431e-020 -19.576 -19.614 -0.039 (0) H[14C]O[18O]O- 2.657e-020 2.431e-020 -19.576 -19.614 -0.039 (0) H[14C]O2[18O]- 2.657e-020 2.431e-020 -19.576 -19.614 -0.039 (0) Ca[14C]O3 1.542e-020 1.544e-020 -19.812 -19.811 0.001 (0) [14C]O[18O] 1.152e-020 1.154e-020 -19.938 -19.938 0.001 (0) [14C]O3-2 7.908e-021 5.540e-021 -20.102 -20.256 -0.155 (0) CaH[14C]O2[18O]+ 5.611e-022 5.147e-022 -21.251 -21.288 -0.037 (0) CaH[14C][18O]O2+ 5.611e-022 5.147e-022 -21.251 -21.288 -0.037 (0) CaH[14C]O[18O]O+ 5.611e-022 5.147e-022 -21.251 -21.288 -0.037 (0) Ca[14C]O2[18O] 9.228e-023 9.243e-023 -22.035 -22.034 0.001 (0) H[14C][18O]2O- 5.301e-023 4.850e-023 -22.276 -22.314 -0.039 (0) H[14C][18O]O[18O]- 5.301e-023 4.850e-023 -22.276 -22.314 -0.039 (0) H[14C]O[18O]2- 5.301e-023 4.850e-023 -22.276 -22.314 -0.039 (0) [14C]O2[18O]-2 4.734e-023 3.316e-023 -22.325 -22.479 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.369 -69.368 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.370 -72.369 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -15.93 -18.79 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.45 -22.96 -1.50 [14C][18O]2 [14C]H4(g) -28.53 -31.39 -2.86 [14C]H4 [14C]O2(g) -16.09 -17.56 -1.47 [14C]O2 [14C]O[18O](g) -18.47 -20.26 -1.79 [14C]O[18O] [18O]2(g) -70.08 -72.37 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.62 -14.46 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.76 -9.06 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.55 -6.36 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.45 -11.76 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -13.97 -16.83 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.56 -12.71 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.08 -66.97 -2.89 O2 O[18O](g) -66.78 -69.67 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 80. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 79. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.6500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.29e-018 1.29e-018 2.57e-015 Ca[14C]O2[18O](s) 7.92e-021 7.92e-021 1.58e-017 Ca[14C]O[18O]2(s) 1.63e-023 1.63e-023 3.25e-020 Ca[14C][18O]3(s) 1.11e-026 1.01e-026 2.23e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9861 permil R(13C) 1.11642e-002 -1.4351 permil R(14C) 2.60066e-015 0.22117 pmc R(18O) H2O(l) 1.99520e-003 -4.9876 permil R(18O) OH- 1.92123e-003 -41.875 permil R(18O) H3O+ 2.04133e-003 18.02 permil R(13C) CO2(aq) 1.10843e-002 -8.5814 permil R(14C) CO2(aq) 2.56354e-015 0.21801 pmc R(18O) CO2(aq) 2.07916e-003 36.887 permil R(18O) HCO3- 1.99520e-003 -4.9876 permil R(13C) HCO3- 1.11807e-002 0.043839 permil R(14C) HCO3- 2.60834e-015 0.22182 pmc R(18O) CO3-2 1.99520e-003 -4.9876 permil R(13C) CO3-2 1.11646e-002 -1.3913 permil R(14C) CO3-2 2.60086e-015 0.22118 pmc R(13C) CH4(aq) 1.10843e-002 -8.5814 permil R(14C) CH4(aq) 2.56354e-015 0.21801 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.12028e-002 2.0246 permil R(14C) Calcite 2.61868e-015 0.2227 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.537e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 7.7716e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 1.519e-017 1.514e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.209 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.559e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.442e-017 CH4 1.442e-017 1.444e-017 -16.841 -16.840 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.913e-013 H2 1.956e-013 1.960e-013 -12.709 -12.708 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.967 -66.966 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.366 -69.365 0.001 (0) [13C](-4) 1.598e-019 [13C]H4 1.598e-019 1.600e-019 -18.796 -18.796 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 3.695e-032 [14C]H4 3.695e-032 3.702e-032 -31.432 -31.432 0.001 (0) [14C](4) 1.519e-017 H[14C]O3- 1.227e-017 1.122e-017 -16.911 -16.950 -0.039 (0) [14C]O2 2.553e-018 2.557e-018 -17.593 -17.592 0.001 (0) CaH[14C]O3+ 2.591e-019 2.376e-019 -18.587 -18.624 -0.037 (0) H[14C][18O]O2- 2.448e-020 2.239e-020 -19.611 -19.650 -0.039 (0) H[14C]O[18O]O- 2.448e-020 2.239e-020 -19.611 -19.650 -0.039 (0) H[14C]O2[18O]- 2.448e-020 2.239e-020 -19.611 -19.650 -0.039 (0) Ca[14C]O3 1.420e-020 1.423e-020 -19.848 -19.847 0.001 (0) [14C]O[18O] 1.062e-020 1.063e-020 -19.974 -19.973 0.001 (0) [14C]O3-2 7.285e-021 5.104e-021 -20.138 -20.292 -0.155 (0) CaH[14C]O2[18O]+ 5.169e-022 4.742e-022 -21.287 -21.324 -0.037 (0) CaH[14C][18O]O2+ 5.169e-022 4.742e-022 -21.287 -21.324 -0.037 (0) CaH[14C]O[18O]O+ 5.169e-022 4.742e-022 -21.287 -21.324 -0.037 (0) Ca[14C]O2[18O] 8.501e-023 8.515e-023 -22.071 -22.070 0.001 (0) H[14C][18O]O[18O]- 4.884e-023 4.468e-023 -22.311 -22.350 -0.039 (0) H[14C]O[18O]2- 4.884e-023 4.468e-023 -22.311 -22.350 -0.039 (0) H[14C][18O]2O- 4.884e-023 4.468e-023 -22.311 -22.350 -0.039 (0) [14C]O2[18O]-2 4.361e-023 3.055e-023 -22.360 -22.515 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.366 -69.365 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.367 -72.366 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -15.94 -18.80 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.49 -22.99 -1.50 [14C][18O]2 [14C]H4(g) -28.57 -31.43 -2.86 [14C]H4 [14C]O2(g) -16.12 -17.59 -1.47 [14C]O2 [14C]O[18O](g) -18.51 -20.29 -1.79 [14C]O[18O] [18O]2(g) -70.08 -72.37 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.65 -14.50 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.80 -9.10 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.59 -6.40 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.49 -11.80 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -13.98 -16.84 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.56 -12.71 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.07 -66.97 -2.89 O2 O[18O](g) -66.77 -69.67 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 81. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 80. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.7000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.19e-018 1.19e-018 2.37e-015 Ca[14C]O2[18O](s) 7.30e-021 7.30e-021 1.46e-017 Ca[14C]O[18O]2(s) 1.50e-023 1.50e-023 3.00e-020 Ca[14C][18O]3(s) 1.03e-026 9.25e-027 2.05e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.986 permil R(13C) 1.11642e-002 -1.4314 permil R(14C) 2.39580e-015 0.20374 pmc R(18O) H2O(l) 1.99520e-003 -4.9875 permil R(18O) OH- 1.92123e-003 -41.875 permil R(18O) H3O+ 2.04133e-003 18.02 permil R(13C) CO2(aq) 1.10843e-002 -8.5777 permil R(14C) CO2(aq) 2.36160e-015 0.20084 pmc R(18O) CO2(aq) 2.07917e-003 36.887 permil R(18O) HCO3- 1.99520e-003 -4.9875 permil R(13C) HCO3- 1.11807e-002 0.047547 permil R(14C) HCO3- 2.40287e-015 0.20435 pmc R(18O) CO3-2 1.99520e-003 -4.9875 permil R(13C) CO3-2 1.11647e-002 -1.3876 permil R(14C) CO3-2 2.39598e-015 0.20376 pmc R(13C) CH4(aq) 1.10843e-002 -8.5777 permil R(14C) CH4(aq) 2.36160e-015 0.20084 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.12029e-002 2.0283 permil R(14C) Calcite 2.41240e-015 0.20516 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 8.8818e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6707e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 0 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 1.399e-017 1.395e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.201 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.577e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.254e-017 CH4 1.254e-017 1.256e-017 -16.902 -16.901 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.779e-013 H2 1.889e-013 1.892e-013 -12.724 -12.723 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.937 -66.936 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.335 -69.335 0.001 (0) [13C](-4) 1.390e-019 [13C]H4 1.390e-019 1.392e-019 -18.857 -18.856 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 2.961e-032 [14C]H4 2.961e-032 2.966e-032 -31.529 -31.528 0.001 (0) [14C](4) 1.399e-017 H[14C]O3- 1.130e-017 1.034e-017 -16.947 -16.985 -0.039 (0) [14C]O2 2.352e-018 2.356e-018 -17.629 -17.628 0.001 (0) CaH[14C]O3+ 2.387e-019 2.189e-019 -18.622 -18.660 -0.037 (0) H[14C][18O]O2- 2.255e-020 2.063e-020 -19.647 -19.686 -0.039 (0) H[14C]O[18O]O- 2.255e-020 2.063e-020 -19.647 -19.686 -0.039 (0) H[14C]O2[18O]- 2.255e-020 2.063e-020 -19.647 -19.686 -0.039 (0) Ca[14C]O3 1.308e-020 1.310e-020 -19.883 -19.883 0.001 (0) [14C]O[18O] 9.779e-021 9.795e-021 -20.010 -20.009 0.001 (0) [14C]O3-2 6.711e-021 4.702e-021 -20.173 -20.328 -0.155 (0) CaH[14C]O2[18O]+ 4.762e-022 4.368e-022 -21.322 -21.360 -0.037 (0) CaH[14C][18O]O2+ 4.762e-022 4.368e-022 -21.322 -21.360 -0.037 (0) CaH[14C]O[18O]O+ 4.762e-022 4.368e-022 -21.322 -21.360 -0.037 (0) Ca[14C]O2[18O] 7.831e-023 7.844e-023 -22.106 -22.105 0.001 (0) H[14C]O[18O]2- 4.499e-023 4.116e-023 -22.347 -22.386 -0.039 (0) H[14C][18O]2O- 4.499e-023 4.116e-023 -22.347 -22.386 -0.039 (0) H[14C][18O]O[18O]- 4.499e-023 4.116e-023 -22.347 -22.386 -0.039 (0) [14C]O2[18O]-2 4.017e-023 2.814e-023 -22.396 -22.551 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.335 -69.335 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.337 -72.336 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.00 -18.86 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.52 -23.03 -1.50 [14C][18O]2 [14C]H4(g) -28.67 -31.53 -2.86 [14C]H4 [14C]O2(g) -16.16 -17.63 -1.47 [14C]O2 [14C]O[18O](g) -18.54 -20.33 -1.79 [14C]O[18O] [18O]2(g) -70.05 -72.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.69 -14.53 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.84 -9.13 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.63 -6.43 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.52 -11.83 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.04 -16.90 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.57 -12.72 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.04 -66.94 -2.89 O2 O[18O](g) -66.74 -69.64 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 82. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 81. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.7500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.09e-018 1.09e-018 2.18e-015 Ca[14C]O2[18O](s) 6.73e-021 6.73e-021 1.35e-017 Ca[14C]O[18O]2(s) 1.38e-023 1.38e-023 2.76e-020 Ca[14C][18O]3(s) 9.45e-027 8.45e-027 1.89e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9858 permil R(13C) 1.11642e-002 -1.428 permil R(14C) 2.20708e-015 0.18769 pmc R(18O) H2O(l) 1.99520e-003 -4.9873 permil R(18O) OH- 1.92123e-003 -41.875 permil R(18O) H3O+ 2.04133e-003 18.021 permil R(13C) CO2(aq) 1.10843e-002 -8.5743 permil R(14C) CO2(aq) 2.17557e-015 0.18502 pmc R(18O) CO2(aq) 2.07917e-003 36.887 permil R(18O) HCO3- 1.99520e-003 -4.9873 permil R(13C) HCO3- 1.11808e-002 0.050964 permil R(14C) HCO3- 2.21359e-015 0.18825 pmc R(18O) CO3-2 1.99520e-003 -4.9873 permil R(13C) CO3-2 1.11647e-002 -1.3842 permil R(14C) CO3-2 2.20725e-015 0.18771 pmc R(13C) CH4(aq) 1.10843e-002 -8.5743 permil R(14C) CH4(aq) 2.17557e-015 0.18502 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.12029e-002 2.0317 permil R(14C) Calcite 2.22237e-015 0.189 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -8.6597e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7054e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -9.4369e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 1.289e-017 1.285e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.198 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.592e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 37 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.170e-017 CH4 1.170e-017 1.172e-017 -16.932 -16.931 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.714e-013 H2 1.857e-013 1.860e-013 -12.731 -12.730 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.922 -66.921 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.321 -69.320 0.001 (0) [13C](-4) 1.297e-019 [13C]H4 1.297e-019 1.299e-019 -18.887 -18.886 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 2.546e-032 [14C]H4 2.546e-032 2.550e-032 -31.594 -31.593 0.001 (0) [14C](4) 1.289e-017 H[14C]O3- 1.041e-017 9.525e-018 -16.982 -17.021 -0.039 (0) [14C]O2 2.166e-018 2.170e-018 -17.664 -17.664 0.001 (0) CaH[14C]O3+ 2.199e-019 2.017e-019 -18.658 -18.695 -0.037 (0) H[14C][18O]O2- 2.077e-020 1.900e-020 -19.683 -19.721 -0.039 (0) H[14C]O[18O]O- 2.077e-020 1.900e-020 -19.683 -19.721 -0.039 (0) H[14C]O2[18O]- 2.077e-020 1.900e-020 -19.683 -19.721 -0.039 (0) Ca[14C]O3 1.205e-020 1.207e-020 -19.919 -19.918 0.001 (0) [14C]O[18O] 9.009e-021 9.023e-021 -20.045 -20.045 0.001 (0) [14C]O3-2 6.183e-021 4.331e-021 -20.209 -20.363 -0.155 (0) CaH[14C]O2[18O]+ 4.387e-022 4.024e-022 -21.358 -21.395 -0.037 (0) CaH[14C][18O]O2+ 4.387e-022 4.024e-022 -21.358 -21.395 -0.037 (0) CaH[14C]O[18O]O+ 4.387e-022 4.024e-022 -21.358 -21.395 -0.037 (0) Ca[14C]O2[18O] 7.214e-023 7.226e-023 -22.142 -22.141 0.001 (0) H[14C][18O]2O- 4.145e-023 3.792e-023 -22.383 -22.421 -0.039 (0) H[14C][18O]O[18O]- 4.145e-023 3.792e-023 -22.383 -22.421 -0.039 (0) H[14C]O[18O]2- 4.145e-023 3.792e-023 -22.383 -22.421 -0.039 (0) [14C]O2[18O]-2 3.701e-023 2.593e-023 -22.432 -22.586 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.321 -69.320 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.322 -72.321 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.03 -18.89 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.56 -23.06 -1.50 [14C][18O]2 [14C]H4(g) -28.73 -31.59 -2.86 [14C]H4 [14C]O2(g) -16.19 -17.66 -1.47 [14C]O2 [14C]O[18O](g) -18.58 -20.36 -1.79 [14C]O[18O] [18O]2(g) -70.03 -72.32 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.72 -14.57 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.87 -9.17 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.66 -6.47 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.56 -11.87 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.07 -16.93 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.58 -12.73 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.03 -66.92 -2.89 O2 O[18O](g) -66.73 -69.62 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 83. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 82. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.8000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.01e-018 1.01e-018 2.01e-015 Ca[14C]O2[18O](s) 6.20e-021 6.20e-021 1.24e-017 Ca[14C]O[18O]2(s) 1.27e-023 1.27e-023 2.54e-020 Ca[14C][18O]3(s) 8.70e-027 7.70e-027 1.74e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9857 permil R(13C) 1.11643e-002 -1.4248 permil R(14C) 2.03322e-015 0.17291 pmc R(18O) H2O(l) 1.99520e-003 -4.9872 permil R(18O) OH- 1.92123e-003 -41.875 permil R(18O) H3O+ 2.04134e-003 18.021 permil R(13C) CO2(aq) 1.10844e-002 -8.5712 permil R(14C) CO2(aq) 2.00420e-015 0.17044 pmc R(18O) CO2(aq) 2.07917e-003 36.887 permil R(18O) HCO3- 1.99520e-003 -4.9872 permil R(13C) HCO3- 1.11808e-002 0.054114 permil R(14C) HCO3- 2.03922e-015 0.17342 pmc R(18O) CO3-2 1.99520e-003 -4.9872 permil R(13C) CO3-2 1.11648e-002 -1.3811 permil R(14C) CO3-2 2.03338e-015 0.17292 pmc R(13C) CH4(aq) 1.10844e-002 -8.5712 permil R(14C) CH4(aq) 2.00420e-015 0.17044 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.12030e-002 2.0349 permil R(14C) Calcite 2.04731e-015 0.17411 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6598e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 1.187e-017 1.184e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.201 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.613e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.247e-017 CH4 1.247e-017 1.249e-017 -16.904 -16.903 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.774e-013 H2 1.887e-013 1.890e-013 -12.724 -12.724 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.935 -66.935 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.334 -69.334 0.001 (0) [13C](-4) 1.383e-019 [13C]H4 1.383e-019 1.385e-019 -18.859 -18.859 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 2.500e-032 [14C]H4 2.500e-032 2.504e-032 -31.602 -31.601 0.001 (0) [14C](4) 1.187e-017 H[14C]O3- 9.591e-018 8.775e-018 -17.018 -17.057 -0.039 (0) [14C]O2 1.996e-018 1.999e-018 -17.700 -17.699 0.001 (0) CaH[14C]O3+ 2.025e-019 1.858e-019 -18.693 -18.731 -0.037 (0) H[14C][18O]O2- 1.914e-020 1.751e-020 -19.718 -19.757 -0.039 (0) H[14C]O[18O]O- 1.914e-020 1.751e-020 -19.718 -19.757 -0.039 (0) H[14C]O2[18O]- 1.914e-020 1.751e-020 -19.718 -19.757 -0.039 (0) Ca[14C]O3 1.110e-020 1.112e-020 -19.955 -19.954 0.001 (0) [14C]O[18O] 8.299e-021 8.313e-021 -20.081 -20.080 0.001 (0) [14C]O3-2 5.696e-021 3.990e-021 -20.244 -20.399 -0.155 (0) CaH[14C]O2[18O]+ 4.041e-022 3.707e-022 -21.394 -21.431 -0.037 (0) CaH[14C][18O]O2+ 4.041e-022 3.707e-022 -21.394 -21.431 -0.037 (0) CaH[14C]O[18O]O+ 4.041e-022 3.707e-022 -21.394 -21.431 -0.037 (0) Ca[14C]O2[18O] 6.646e-023 6.657e-023 -22.177 -22.177 0.001 (0) H[14C][18O]O[18O]- 3.818e-023 3.493e-023 -22.418 -22.457 -0.039 (0) H[14C]O[18O]2- 3.818e-023 3.493e-023 -22.418 -22.457 -0.039 (0) H[14C][18O]2O- 3.818e-023 3.493e-023 -22.418 -22.457 -0.039 (0) [14C]O2[18O]-2 3.409e-023 2.388e-023 -22.467 -22.622 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.334 -69.334 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.335 -72.335 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.00 -18.86 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.60 -23.10 -1.50 [14C][18O]2 [14C]H4(g) -28.74 -31.60 -2.86 [14C]H4 [14C]O2(g) -16.23 -17.70 -1.47 [14C]O2 [14C]O[18O](g) -18.61 -20.40 -1.79 [14C]O[18O] [18O]2(g) -70.04 -72.33 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.76 -14.60 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.91 -9.20 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.70 -6.50 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.59 -11.90 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.04 -16.90 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.57 -12.72 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.04 -66.93 -2.89 O2 O[18O](g) -66.74 -69.63 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 84. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 83. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.8500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 9.27e-019 9.27e-019 1.85e-015 Ca[14C]O2[18O](s) 5.71e-021 5.71e-021 1.14e-017 Ca[14C]O[18O]2(s) 1.17e-023 1.17e-023 2.34e-020 Ca[14C][18O]3(s) 8.02e-027 7.02e-027 1.60e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9855 permil R(13C) 1.11643e-002 -1.4219 permil R(14C) 1.87306e-015 0.15929 pmc R(18O) H2O(l) 1.99520e-003 -4.9871 permil R(18O) OH- 1.92123e-003 -41.875 permil R(18O) H3O+ 2.04134e-003 18.021 permil R(13C) CO2(aq) 1.10844e-002 -8.5683 permil R(14C) CO2(aq) 1.84632e-015 0.15702 pmc R(18O) CO2(aq) 2.07917e-003 36.887 permil R(18O) HCO3- 1.99520e-003 -4.9871 permil R(13C) HCO3- 1.11808e-002 0.057015 permil R(14C) HCO3- 1.87859e-015 0.15976 pmc R(18O) CO3-2 1.99520e-003 -4.9871 permil R(13C) CO3-2 1.11648e-002 -1.3782 permil R(14C) CO3-2 1.87320e-015 0.1593 pmc R(13C) CH4(aq) 1.10844e-002 -8.5683 permil R(14C) CH4(aq) 1.84632e-015 0.15702 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.12030e-002 2.0378 permil R(14C) Calcite 1.88604e-015 0.16039 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6337e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-013 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 1.094e-017 1.091e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.241 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.619e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 2.590e-017 CH4 2.590e-017 2.594e-017 -16.587 -16.586 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.530e-013 H2 2.265e-013 2.269e-013 -12.645 -12.644 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -67.094 -67.093 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.493 -69.492 0.001 (0) [13C](-4) 2.871e-019 [13C]H4 2.871e-019 2.876e-019 -18.542 -18.541 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 4.782e-032 [14C]H4 4.782e-032 4.790e-032 -31.320 -31.320 0.001 (0) [14C](4) 1.094e-017 H[14C]O3- 8.836e-018 8.084e-018 -17.054 -17.092 -0.039 (0) [14C]O2 1.839e-018 1.842e-018 -17.736 -17.735 0.001 (0) CaH[14C]O3+ 1.866e-019 1.712e-019 -18.729 -18.767 -0.037 (0) H[14C][18O]O2- 1.763e-020 1.613e-020 -19.754 -19.792 -0.039 (0) H[14C]O[18O]O- 1.763e-020 1.613e-020 -19.754 -19.792 -0.039 (0) H[14C]O2[18O]- 1.763e-020 1.613e-020 -19.754 -19.792 -0.039 (0) Ca[14C]O3 1.023e-020 1.025e-020 -19.990 -19.989 0.001 (0) [14C]O[18O] 7.645e-021 7.658e-021 -20.117 -20.116 0.001 (0) [14C]O3-2 5.247e-021 3.676e-021 -20.280 -20.435 -0.155 (0) CaH[14C]O2[18O]+ 3.723e-022 3.415e-022 -21.429 -21.467 -0.037 (0) CaH[14C][18O]O2+ 3.723e-022 3.415e-022 -21.429 -21.467 -0.037 (0) CaH[14C]O[18O]O+ 3.723e-022 3.415e-022 -21.429 -21.467 -0.037 (0) Ca[14C]O2[18O] 6.122e-023 6.132e-023 -22.213 -22.212 0.001 (0) H[14C]O[18O]2- 3.517e-023 3.218e-023 -22.454 -22.492 -0.039 (0) H[14C][18O]2O- 3.517e-023 3.218e-023 -22.454 -22.492 -0.039 (0) H[14C][18O]O[18O]- 3.517e-023 3.218e-023 -22.454 -22.492 -0.039 (0) [14C]O2[18O]-2 3.141e-023 2.200e-023 -22.503 -22.658 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.493 -69.492 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.494 -72.493 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -15.68 -18.54 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.63 -23.13 -1.50 [14C][18O]2 [14C]H4(g) -28.46 -31.32 -2.86 [14C]H4 [14C]O2(g) -16.27 -17.73 -1.47 [14C]O2 [14C]O[18O](g) -18.65 -20.43 -1.79 [14C]O[18O] [18O]2(g) -70.20 -72.49 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.80 -14.64 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.94 -9.24 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.73 -6.54 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.63 -11.94 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -13.73 -16.59 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.49 -12.64 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.20 -67.09 -2.89 O2 O[18O](g) -66.90 -69.79 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 85. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 84. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.9000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 8.54e-019 8.54e-019 1.71e-015 Ca[14C]O2[18O](s) 5.26e-021 5.26e-021 1.05e-017 Ca[14C]O[18O]2(s) 1.08e-023 1.08e-023 2.16e-020 Ca[14C][18O]3(s) 7.38e-027 6.38e-027 1.48e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9854 permil R(13C) 1.11643e-002 -1.4192 permil R(14C) 1.72551e-015 0.14674 pmc R(18O) H2O(l) 1.99520e-003 -4.9869 permil R(18O) OH- 1.92123e-003 -41.874 permil R(18O) H3O+ 2.04134e-003 18.021 permil R(13C) CO2(aq) 1.10844e-002 -8.5657 permil R(14C) CO2(aq) 1.70089e-015 0.14465 pmc R(18O) CO2(aq) 2.07917e-003 36.887 permil R(18O) HCO3- 1.99520e-003 -4.9869 permil R(13C) HCO3- 1.11809e-002 0.059689 permil R(14C) HCO3- 1.73061e-015 0.14717 pmc R(18O) CO3-2 1.99520e-003 -4.9869 permil R(13C) CO3-2 1.11648e-002 -1.3755 permil R(14C) CO3-2 1.72565e-015 0.14675 pmc R(13C) CH4(aq) 1.10844e-002 -8.5657 permil R(14C) CH4(aq) 1.70089e-015 0.14465 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.12030e-002 2.0405 permil R(14C) Calcite 1.73747e-015 0.14776 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6709e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-013 0 Alpha 14C CH4(aq)/CO2(aq) 1 6.8834e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 1.008e-017 1.005e-017 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.204 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.639e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.315e-017 CH4 1.315e-017 1.318e-017 -16.881 -16.880 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.824e-013 H2 1.912e-013 1.915e-013 -12.718 -12.718 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.947 -66.946 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.346 -69.345 0.001 (0) [13C](-4) 1.458e-019 [13C]H4 1.458e-019 1.461e-019 -18.836 -18.835 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 2.238e-032 [14C]H4 2.238e-032 2.241e-032 -31.650 -31.650 0.001 (0) [14C](4) 1.008e-017 H[14C]O3- 8.140e-018 7.447e-018 -17.089 -17.128 -0.039 (0) [14C]O2 1.694e-018 1.697e-018 -17.771 -17.770 0.001 (0) CaH[14C]O3+ 1.719e-019 1.577e-019 -18.765 -18.802 -0.037 (0) H[14C][18O]O2- 1.624e-020 1.486e-020 -19.789 -19.828 -0.039 (0) H[14C]O[18O]O- 1.624e-020 1.486e-020 -19.789 -19.828 -0.039 (0) H[14C]O2[18O]- 1.624e-020 1.486e-020 -19.789 -19.828 -0.039 (0) Ca[14C]O3 9.423e-021 9.438e-021 -20.026 -20.025 0.001 (0) [14C]O[18O] 7.043e-021 7.055e-021 -20.152 -20.152 0.001 (0) [14C]O3-2 4.834e-021 3.386e-021 -20.316 -20.470 -0.155 (0) CaH[14C]O2[18O]+ 3.429e-022 3.146e-022 -21.465 -21.502 -0.037 (0) CaH[14C][18O]O2+ 3.429e-022 3.146e-022 -21.465 -21.502 -0.037 (0) CaH[14C]O[18O]O+ 3.429e-022 3.146e-022 -21.465 -21.502 -0.037 (0) Ca[14C]O2[18O] 5.640e-023 5.649e-023 -22.249 -22.248 0.001 (0) H[14C][18O]2O- 3.240e-023 2.964e-023 -22.489 -22.528 -0.039 (0) H[14C][18O]O[18O]- 3.240e-023 2.964e-023 -22.489 -22.528 -0.039 (0) H[14C]O[18O]2- 3.240e-023 2.964e-023 -22.489 -22.528 -0.039 (0) [14C]O2[18O]-2 2.893e-023 2.027e-023 -22.539 -22.693 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.346 -69.345 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.347 -72.346 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -15.98 -18.84 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.67 -23.17 -1.50 [14C][18O]2 [14C]H4(g) -28.79 -31.65 -2.86 [14C]H4 [14C]O2(g) -16.30 -17.77 -1.47 [14C]O2 [14C]O[18O](g) -18.68 -20.47 -1.79 [14C]O[18O] [18O]2(g) -70.06 -72.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.83 -14.68 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.98 -9.28 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.77 -6.58 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.67 -11.98 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.02 -16.88 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.57 -12.72 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.05 -66.95 -2.89 O2 O[18O](g) -66.75 -69.65 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 86. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 85. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3.9500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 7.87e-019 7.87e-019 1.57e-015 Ca[14C]O2[18O](s) 4.84e-021 4.84e-021 9.69e-018 Ca[14C]O[18O]2(s) 9.94e-024 9.94e-024 1.99e-020 Ca[14C][18O]3(s) 6.80e-027 5.80e-027 1.36e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9853 permil R(13C) 1.11644e-002 -1.4168 permil R(14C) 1.58959e-015 0.13518 pmc R(18O) H2O(l) 1.99520e-003 -4.9868 permil R(18O) OH- 1.92123e-003 -41.874 permil R(18O) H3O+ 2.04134e-003 18.021 permil R(13C) CO2(aq) 1.10845e-002 -8.5632 permil R(14C) CO2(aq) 1.56690e-015 0.13325 pmc R(18O) CO2(aq) 2.07917e-003 36.887 permil R(18O) HCO3- 1.99520e-003 -4.9868 permil R(13C) HCO3- 1.11809e-002 0.062153 permil R(14C) HCO3- 1.59429e-015 0.13558 pmc R(18O) CO3-2 1.99520e-003 -4.9868 permil R(13C) CO3-2 1.11648e-002 -1.373 permil R(14C) CO3-2 1.58971e-015 0.13519 pmc R(13C) CH4(aq) 1.10845e-002 -8.5632 permil R(14C) CH4(aq) 1.56690e-015 0.13325 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.12030e-002 2.0429 permil R(14C) Calcite 1.60061e-015 0.13612 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.605e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-013 0 Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 9.283e-018 9.256e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.219 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.637e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.749e-017 CH4 1.749e-017 1.751e-017 -16.757 -16.757 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.106e-013 H2 2.053e-013 2.056e-013 -12.688 -12.687 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -67.009 -67.008 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.408 -69.407 0.001 (0) [13C](-4) 1.938e-019 [13C]H4 1.938e-019 1.941e-019 -18.713 -18.712 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 2.740e-032 [14C]H4 2.740e-032 2.744e-032 -31.562 -31.562 0.001 (0) [14C](4) 9.283e-018 H[14C]O3- 7.499e-018 6.860e-018 -17.125 -17.164 -0.039 (0) [14C]O2 1.560e-018 1.563e-018 -17.807 -17.806 0.001 (0) CaH[14C]O3+ 1.583e-019 1.453e-019 -18.800 -18.838 -0.037 (0) H[14C][18O]O2- 1.496e-020 1.369e-020 -19.825 -19.864 -0.039 (0) H[14C]O[18O]O- 1.496e-020 1.369e-020 -19.825 -19.864 -0.039 (0) H[14C]O2[18O]- 1.496e-020 1.369e-020 -19.825 -19.864 -0.039 (0) Ca[14C]O3 8.681e-021 8.695e-021 -20.061 -20.061 0.001 (0) [14C]O[18O] 6.488e-021 6.499e-021 -20.188 -20.187 0.001 (0) [14C]O3-2 4.453e-021 3.120e-021 -20.351 -20.506 -0.155 (0) CaH[14C]O2[18O]+ 3.159e-022 2.898e-022 -21.500 -21.538 -0.037 (0) CaH[14C][18O]O2+ 3.159e-022 2.898e-022 -21.500 -21.538 -0.037 (0) CaH[14C]O[18O]O+ 3.159e-022 2.898e-022 -21.500 -21.538 -0.037 (0) Ca[14C]O2[18O] 5.196e-023 5.204e-023 -22.284 -22.284 0.001 (0) H[14C][18O]O[18O]- 2.985e-023 2.731e-023 -22.525 -22.564 -0.039 (0) H[14C]O[18O]2- 2.985e-023 2.731e-023 -22.525 -22.564 -0.039 (0) H[14C][18O]2O- 2.985e-023 2.731e-023 -22.525 -22.564 -0.039 (0) [14C]O2[18O]-2 2.665e-023 1.867e-023 -22.574 -22.729 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.408 -69.407 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.409 -72.408 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -15.85 -18.71 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.70 -23.21 -1.50 [14C][18O]2 [14C]H4(g) -28.70 -31.56 -2.86 [14C]H4 [14C]O2(g) -16.34 -17.81 -1.47 [14C]O2 [14C]O[18O](g) -18.72 -20.51 -1.79 [14C]O[18O] [18O]2(g) -70.12 -72.41 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.87 -14.71 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.01 -9.31 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.80 -6.61 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.70 -12.01 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -13.90 -16.76 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.54 -12.69 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.12 -67.01 -2.89 O2 O[18O](g) -66.82 -69.71 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 87. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 86. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.0000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 7.25e-019 7.25e-019 1.45e-015 Ca[14C]O2[18O](s) 4.46e-021 4.46e-021 8.92e-018 Ca[14C]O[18O]2(s) 9.16e-024 9.16e-024 1.83e-020 Ca[14C][18O]3(s) 6.27e-027 5.27e-027 1.25e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9851 permil R(13C) 1.11644e-002 -1.4145 permil R(14C) 1.46437e-015 0.12453 pmc R(18O) H2O(l) 1.99520e-003 -4.9866 permil R(18O) OH- 1.92123e-003 -41.874 permil R(18O) H3O+ 2.04134e-003 18.021 permil R(13C) CO2(aq) 1.10845e-002 -8.561 permil R(14C) CO2(aq) 1.44347e-015 0.12276 pmc R(18O) CO2(aq) 2.07917e-003 36.888 permil R(18O) HCO3- 1.99520e-003 -4.9866 permil R(13C) HCO3- 1.11809e-002 0.064424 permil R(14C) HCO3- 1.46870e-015 0.1249 pmc R(18O) CO3-2 1.99520e-003 -4.9866 permil R(13C) CO3-2 1.11649e-002 -1.3708 permil R(14C) CO3-2 1.46449e-015 0.12454 pmc R(13C) CH4(aq) 1.10845e-002 -8.561 permil R(14C) CH4(aq) 1.44347e-015 0.12276 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.12031e-002 2.0452 permil R(14C) Calcite 1.47452e-015 0.1254 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6857e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -8.8818e-013 0 Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 8.552e-018 8.527e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.200 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.638e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.228e-017 CH4 1.228e-017 1.230e-017 -16.911 -16.910 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.759e-013 H2 1.880e-013 1.883e-013 -12.726 -12.725 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.932 -66.931 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.331 -69.330 0.001 (0) [13C](-4) 1.361e-019 [13C]H4 1.361e-019 1.364e-019 -18.866 -18.865 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 1.773e-032 [14C]H4 1.773e-032 1.776e-032 -31.751 -31.751 0.001 (0) [14C](4) 8.552e-018 H[14C]O3- 6.908e-018 6.320e-018 -17.161 -17.199 -0.039 (0) [14C]O2 1.437e-018 1.440e-018 -17.842 -17.842 0.001 (0) CaH[14C]O3+ 1.459e-019 1.338e-019 -18.836 -18.874 -0.037 (0) H[14C][18O]O2- 1.378e-020 1.261e-020 -19.861 -19.899 -0.039 (0) H[14C]O[18O]O- 1.378e-020 1.261e-020 -19.861 -19.899 -0.039 (0) H[14C]O2[18O]- 1.378e-020 1.261e-020 -19.861 -19.899 -0.039 (0) Ca[14C]O3 7.997e-021 8.010e-021 -20.097 -20.096 0.001 (0) [14C]O[18O] 5.977e-021 5.987e-021 -20.224 -20.223 0.001 (0) [14C]O3-2 4.102e-021 2.874e-021 -20.387 -20.542 -0.155 (0) CaH[14C]O2[18O]+ 2.910e-022 2.670e-022 -21.536 -21.574 -0.037 (0) CaH[14C][18O]O2+ 2.910e-022 2.670e-022 -21.536 -21.574 -0.037 (0) CaH[14C]O[18O]O+ 2.910e-022 2.670e-022 -21.536 -21.574 -0.037 (0) Ca[14C]O2[18O] 4.787e-023 4.794e-023 -22.320 -22.319 0.001 (0) H[14C]O[18O]2- 2.750e-023 2.516e-023 -22.561 -22.599 -0.039 (0) H[14C][18O]2O- 2.750e-023 2.516e-023 -22.561 -22.599 -0.039 (0) H[14C][18O]O[18O]- 2.750e-023 2.516e-023 -22.561 -22.599 -0.039 (0) [14C]O2[18O]-2 2.455e-023 1.720e-023 -22.610 -22.764 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.331 -69.330 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.332 -72.331 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.01 -18.87 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.74 -23.24 -1.50 [14C][18O]2 [14C]H4(g) -28.89 -31.75 -2.86 [14C]H4 [14C]O2(g) -16.37 -17.84 -1.47 [14C]O2 [14C]O[18O](g) -18.75 -20.54 -1.79 [14C]O[18O] [18O]2(g) -70.04 -72.33 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.90 -14.75 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.05 -9.35 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.84 -6.65 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.74 -12.05 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.05 -16.91 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.58 -12.73 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.04 -66.93 -2.89 O2 O[18O](g) -66.74 -69.63 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 88. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 87. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.0500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 6.68e-019 6.68e-019 1.34e-015 Ca[14C]O2[18O](s) 4.11e-021 4.11e-021 8.22e-018 Ca[14C]O[18O]2(s) 8.44e-024 8.44e-024 1.69e-020 Ca[14C][18O]3(s) 5.77e-027 4.77e-027 1.15e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.985 permil R(13C) 1.11644e-002 -1.4124 permil R(14C) 1.34902e-015 0.11472 pmc R(18O) H2O(l) 1.99520e-003 -4.9865 permil R(18O) OH- 1.92123e-003 -41.874 permil R(18O) H3O+ 2.04134e-003 18.021 permil R(13C) CO2(aq) 1.10845e-002 -8.5589 permil R(14C) CO2(aq) 1.32977e-015 0.11309 pmc R(18O) CO2(aq) 2.07917e-003 36.888 permil R(18O) HCO3- 1.99520e-003 -4.9865 permil R(13C) HCO3- 1.11809e-002 0.066516 permil R(14C) HCO3- 1.35301e-015 0.11506 pmc R(18O) CO3-2 1.99520e-003 -4.9865 permil R(13C) CO3-2 1.11649e-002 -1.3687 permil R(14C) CO3-2 1.34913e-015 0.11473 pmc R(13C) CH4(aq) 1.10845e-002 -8.5589 permil R(14C) CH4(aq) 1.32977e-015 0.11309 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.12031e-002 2.0473 permil R(14C) Calcite 1.35837e-015 0.11552 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6437e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 1.7542e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 7.878e-018 7.855e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.179 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.638e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 8.342e-018 CH4 8.342e-018 8.356e-018 -17.079 -17.078 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.413e-013 H2 1.706e-013 1.709e-013 -12.768 -12.767 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.848 -66.847 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.247 -69.246 0.001 (0) [13C](-4) 9.247e-020 [13C]H4 9.247e-020 9.262e-020 -19.034 -19.033 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 1.109e-032 [14C]H4 1.109e-032 1.111e-032 -31.955 -31.954 0.001 (0) [14C](4) 7.878e-018 H[14C]O3- 6.364e-018 5.822e-018 -17.196 -17.235 -0.039 (0) [14C]O2 1.324e-018 1.326e-018 -17.878 -17.877 0.001 (0) CaH[14C]O3+ 1.344e-019 1.233e-019 -18.872 -18.909 -0.037 (0) H[14C][18O]O2- 1.270e-020 1.162e-020 -19.896 -19.935 -0.039 (0) H[14C]O[18O]O- 1.270e-020 1.162e-020 -19.896 -19.935 -0.039 (0) H[14C]O2[18O]- 1.270e-020 1.162e-020 -19.896 -19.935 -0.039 (0) Ca[14C]O3 7.367e-021 7.379e-021 -20.133 -20.132 0.001 (0) [14C]O[18O] 5.506e-021 5.515e-021 -20.259 -20.258 0.001 (0) [14C]O3-2 3.779e-021 2.647e-021 -20.423 -20.577 -0.155 (0) CaH[14C]O2[18O]+ 2.681e-022 2.460e-022 -21.572 -21.609 -0.037 (0) CaH[14C][18O]O2+ 2.681e-022 2.460e-022 -21.572 -21.609 -0.037 (0) CaH[14C]O[18O]O+ 2.681e-022 2.460e-022 -21.572 -21.609 -0.037 (0) Ca[14C]O2[18O] 4.410e-023 4.417e-023 -22.356 -22.355 0.001 (0) H[14C][18O]2O- 2.533e-023 2.318e-023 -22.596 -22.635 -0.039 (0) H[14C][18O]O[18O]- 2.533e-023 2.318e-023 -22.596 -22.635 -0.039 (0) H[14C]O[18O]2- 2.533e-023 2.318e-023 -22.596 -22.635 -0.039 (0) [14C]O2[18O]-2 2.262e-023 1.585e-023 -22.646 -22.800 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.247 -69.246 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.248 -72.247 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.17 -19.03 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.77 -23.28 -1.50 [14C][18O]2 [14C]H4(g) -29.09 -31.95 -2.86 [14C]H4 [14C]O2(g) -16.41 -17.88 -1.47 [14C]O2 [14C]O[18O](g) -18.79 -20.58 -1.79 [14C]O[18O] [18O]2(g) -69.96 -72.25 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.94 -14.78 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.09 -9.38 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.87 -6.68 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.77 -12.08 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.22 -17.08 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.62 -12.77 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.95 -66.85 -2.89 O2 O[18O](g) -66.65 -69.55 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 89. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 88. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.1000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 6.15e-019 6.15e-019 1.23e-015 Ca[14C]O2[18O](s) 3.79e-021 3.79e-021 7.57e-018 Ca[14C]O[18O]2(s) 7.77e-024 7.77e-024 1.55e-020 Ca[14C][18O]3(s) 5.32e-027 4.32e-027 1.06e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9848 permil R(13C) 1.11644e-002 -1.4105 permil R(14C) 1.24276e-015 0.10569 pmc R(18O) H2O(l) 1.99520e-003 -4.9864 permil R(18O) OH- 1.92123e-003 -41.874 permil R(18O) H3O+ 2.04134e-003 18.022 permil R(13C) CO2(aq) 1.10845e-002 -8.557 permil R(14C) CO2(aq) 1.22502e-015 0.10418 pmc R(18O) CO2(aq) 2.07917e-003 36.888 permil R(18O) HCO3- 1.99520e-003 -4.9864 permil R(13C) HCO3- 1.11810e-002 0.068444 permil R(14C) HCO3- 1.24643e-015 0.106 pmc R(18O) CO3-2 1.99520e-003 -4.9864 permil R(13C) CO3-2 1.11649e-002 -1.3667 permil R(14C) CO3-2 1.24285e-015 0.10569 pmc R(13C) CH4(aq) 1.10845e-002 -8.557 permil R(14C) CH4(aq) 1.22502e-015 0.10418 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.12031e-002 2.0492 permil R(14C) Calcite 1.25137e-015 0.10642 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5926e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -7.9936e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -1.7764e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 7.257e-018 7.236e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.176 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.635e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 7.929e-018 CH4 7.929e-018 7.942e-018 -17.101 -17.100 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.369e-013 H2 1.685e-013 1.688e-013 -12.773 -12.773 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.837 -66.836 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.236 -69.235 0.001 (0) [13C](-4) 8.788e-020 [13C]H4 8.788e-020 8.803e-020 -19.056 -19.055 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 9.713e-033 [14C]H4 9.713e-033 9.729e-033 -32.013 -32.012 0.001 (0) [14C](4) 7.257e-018 H[14C]O3- 5.862e-018 5.363e-018 -17.232 -17.271 -0.039 (0) [14C]O2 1.220e-018 1.222e-018 -17.914 -17.913 0.001 (0) CaH[14C]O3+ 1.238e-019 1.136e-019 -18.907 -18.945 -0.037 (0) H[14C][18O]O2- 1.170e-020 1.070e-020 -19.932 -19.971 -0.039 (0) H[14C]O[18O]O- 1.170e-020 1.070e-020 -19.932 -19.971 -0.039 (0) H[14C]O2[18O]- 1.170e-020 1.070e-020 -19.932 -19.971 -0.039 (0) Ca[14C]O3 6.787e-021 6.798e-021 -20.168 -20.168 0.001 (0) [14C]O[18O] 5.073e-021 5.081e-021 -20.295 -20.294 0.001 (0) [14C]O3-2 3.481e-021 2.439e-021 -20.458 -20.613 -0.155 (0) CaH[14C]O2[18O]+ 2.470e-022 2.266e-022 -21.607 -21.645 -0.037 (0) CaH[14C][18O]O2+ 2.470e-022 2.266e-022 -21.607 -21.645 -0.037 (0) CaH[14C]O[18O]O+ 2.470e-022 2.266e-022 -21.607 -21.645 -0.037 (0) Ca[14C]O2[18O] 4.062e-023 4.069e-023 -22.391 -22.391 0.001 (0) H[14C][18O]O[18O]- 2.334e-023 2.135e-023 -22.632 -22.671 -0.039 (0) H[14C]O[18O]2- 2.334e-023 2.135e-023 -22.632 -22.671 -0.039 (0) H[14C][18O]2O- 2.334e-023 2.135e-023 -22.632 -22.671 -0.039 (0) [14C]O2[18O]-2 2.084e-023 1.460e-023 -22.681 -22.836 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.236 -69.235 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.237 -72.236 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.20 -19.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.81 -23.31 -1.50 [14C][18O]2 [14C]H4(g) -29.15 -32.01 -2.86 [14C]H4 [14C]O2(g) -16.44 -17.91 -1.47 [14C]O2 [14C]O[18O](g) -18.83 -20.61 -1.79 [14C]O[18O] [18O]2(g) -69.95 -72.24 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.97 -14.82 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.12 -9.42 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.91 -6.72 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.81 -12.12 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.24 -17.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.62 -12.77 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.94 -66.84 -2.89 O2 O[18O](g) -66.64 -69.54 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 90. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 89. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.1500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 5.67e-019 5.67e-019 1.13e-015 Ca[14C]O2[18O](s) 3.49e-021 3.49e-021 6.98e-018 Ca[14C]O[18O]2(s) 7.16e-024 7.16e-024 1.43e-020 Ca[14C][18O]3(s) 4.90e-027 3.90e-027 9.80e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9847 permil R(13C) 1.11645e-002 -1.4087 permil R(14C) 1.14486e-015 0.097362 pmc R(18O) H2O(l) 1.99520e-003 -4.9862 permil R(18O) OH- 1.92123e-003 -41.874 permil R(18O) H3O+ 2.04134e-003 18.022 permil R(13C) CO2(aq) 1.10846e-002 -8.5552 permil R(14C) CO2(aq) 1.12852e-015 0.095972 pmc R(18O) CO2(aq) 2.07917e-003 36.888 permil R(18O) HCO3- 1.99520e-003 -4.9862 permil R(13C) HCO3- 1.11810e-002 0.07022 permil R(14C) HCO3- 1.14824e-015 0.097649 pmc R(18O) CO3-2 1.99520e-003 -4.9862 permil R(13C) CO3-2 1.11649e-002 -1.365 permil R(14C) CO3-2 1.14495e-015 0.097369 pmc R(13C) CH4(aq) 1.10846e-002 -8.5552 permil R(14C) CH4(aq) 1.12852e-015 0.095972 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.12031e-002 2.051 permil R(14C) Calcite 1.15280e-015 0.098036 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6726e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 6.686e-018 6.666e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.170 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.623e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 48 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 7.013e-018 CH4 7.013e-018 7.025e-018 -17.154 -17.153 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.268e-013 H2 1.634e-013 1.637e-013 -12.787 -12.786 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.810 -66.810 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.209 -69.209 0.001 (0) [13C](-4) 7.774e-020 [13C]H4 7.774e-020 7.787e-020 -19.109 -19.109 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 7.915e-033 [14C]H4 7.915e-033 7.928e-033 -32.102 -32.101 0.001 (0) [14C](4) 6.686e-018 H[14C]O3- 5.401e-018 4.941e-018 -17.268 -17.306 -0.039 (0) [14C]O2 1.124e-018 1.126e-018 -17.949 -17.949 0.001 (0) CaH[14C]O3+ 1.140e-019 1.046e-019 -18.943 -18.980 -0.037 (0) H[14C][18O]O2- 1.078e-020 9.858e-021 -19.968 -20.006 -0.039 (0) H[14C]O[18O]O- 1.078e-020 9.858e-021 -19.968 -20.006 -0.039 (0) H[14C]O2[18O]- 1.078e-020 9.858e-021 -19.968 -20.006 -0.039 (0) Ca[14C]O3 6.252e-021 6.262e-021 -20.204 -20.203 0.001 (0) [14C]O[18O] 4.673e-021 4.681e-021 -20.330 -20.330 0.001 (0) [14C]O3-2 3.207e-021 2.247e-021 -20.494 -20.648 -0.155 (0) CaH[14C]O2[18O]+ 2.275e-022 2.087e-022 -21.643 -21.680 -0.037 (0) CaH[14C][18O]O2+ 2.275e-022 2.087e-022 -21.643 -21.680 -0.037 (0) CaH[14C]O[18O]O+ 2.275e-022 2.087e-022 -21.643 -21.680 -0.037 (0) Ca[14C]O2[18O] 3.742e-023 3.748e-023 -22.427 -22.426 0.001 (0) H[14C]O[18O]2- 2.150e-023 1.967e-023 -22.668 -22.706 -0.039 (0) H[14C][18O]2O- 2.150e-023 1.967e-023 -22.668 -22.706 -0.039 (0) H[14C][18O]O[18O]- 2.150e-023 1.967e-023 -22.668 -22.706 -0.039 (0) [14C]O2[18O]-2 1.920e-023 1.345e-023 -22.717 -22.871 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.209 -69.209 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.210 -72.210 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.25 -19.11 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.85 -23.35 -1.50 [14C][18O]2 [14C]H4(g) -29.24 -32.10 -2.86 [14C]H4 [14C]O2(g) -16.48 -17.95 -1.47 [14C]O2 [14C]O[18O](g) -18.86 -20.65 -1.79 [14C]O[18O] [18O]2(g) -69.92 -72.21 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.01 -14.85 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.16 -9.45 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.95 -6.75 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.84 -12.15 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.29 -17.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.64 -12.79 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.92 -66.81 -2.89 O2 O[18O](g) -66.62 -69.51 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 91. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 90. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.2000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 5.22e-019 5.22e-019 1.04e-015 Ca[14C]O2[18O](s) 3.21e-021 3.21e-021 6.43e-018 Ca[14C]O[18O]2(s) 6.60e-024 6.60e-024 1.32e-020 Ca[14C][18O]3(s) 4.51e-027 3.51e-027 9.03e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9846 permil R(13C) 1.11645e-002 -1.4071 permil R(14C) 1.05468e-015 0.089692 pmc R(18O) H2O(l) 1.99520e-003 -4.9861 permil R(18O) OH- 1.92124e-003 -41.874 permil R(18O) H3O+ 2.04134e-003 18.022 permil R(13C) CO2(aq) 1.10846e-002 -8.5536 permil R(14C) CO2(aq) 1.03963e-015 0.088412 pmc R(18O) CO2(aq) 2.07917e-003 36.888 permil R(18O) HCO3- 1.99520e-003 -4.9861 permil R(13C) HCO3- 1.11810e-002 0.071857 permil R(14C) HCO3- 1.05779e-015 0.089957 pmc R(18O) CO3-2 1.99520e-003 -4.9861 permil R(13C) CO3-2 1.11650e-002 -1.3633 permil R(14C) CO3-2 1.05476e-015 0.089699 pmc R(13C) CH4(aq) 1.10846e-002 -8.5536 permil R(14C) CH4(aq) 1.03963e-015 0.088412 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.12031e-002 2.0527 permil R(14C) Calcite 1.06199e-015 0.090314 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7188e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-013 0 Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 6.159e-018 6.141e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.108 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.606e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 2.261e-018 CH4 2.261e-018 2.264e-018 -17.646 -17.645 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 2.462e-013 H2 1.231e-013 1.233e-013 -12.910 -12.909 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.564 -66.564 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.963 -68.963 0.001 (0) [13C](-4) 2.506e-020 [13C]H4 2.506e-020 2.510e-020 -19.601 -19.600 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 2.350e-033 [14C]H4 2.350e-033 2.354e-033 -32.629 -32.628 0.001 (0) [14C](4) 6.159e-018 H[14C]O3- 4.975e-018 4.552e-018 -17.303 -17.342 -0.039 (0) [14C]O2 1.035e-018 1.037e-018 -17.985 -17.984 0.001 (0) CaH[14C]O3+ 1.051e-019 9.638e-020 -18.979 -19.016 -0.037 (0) H[14C][18O]O2- 9.927e-021 9.082e-021 -20.003 -20.042 -0.039 (0) H[14C]O[18O]O- 9.927e-021 9.082e-021 -20.003 -20.042 -0.039 (0) H[14C]O2[18O]- 9.927e-021 9.082e-021 -20.003 -20.042 -0.039 (0) Ca[14C]O3 5.759e-021 5.769e-021 -20.240 -20.239 0.001 (0) [14C]O[18O] 4.305e-021 4.312e-021 -20.366 -20.365 0.001 (0) [14C]O3-2 2.955e-021 2.070e-021 -20.530 -20.684 -0.155 (0) CaH[14C]O2[18O]+ 2.096e-022 1.923e-022 -21.679 -21.716 -0.037 (0) CaH[14C][18O]O2+ 2.096e-022 1.923e-022 -21.679 -21.716 -0.037 (0) CaH[14C]O[18O]O+ 2.096e-022 1.923e-022 -21.679 -21.716 -0.037 (0) Ca[14C]O2[18O] 3.447e-023 3.453e-023 -22.463 -22.462 0.001 (0) H[14C][18O]2O- 1.981e-023 1.812e-023 -22.703 -22.742 -0.039 (0) H[14C][18O]O[18O]- 1.981e-023 1.812e-023 -22.703 -22.742 -0.039 (0) H[14C]O[18O]2- 1.981e-023 1.812e-023 -22.703 -22.742 -0.039 (0) [14C]O2[18O]-2 1.768e-023 1.239e-023 -22.752 -22.907 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.963 -68.963 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.965 -71.964 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.74 -19.60 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.88 -23.38 -1.50 [14C][18O]2 [14C]H4(g) -29.77 -32.63 -2.86 [14C]H4 [14C]O2(g) -16.52 -17.98 -1.47 [14C]O2 [14C]O[18O](g) -18.90 -20.68 -1.79 [14C]O[18O] [18O]2(g) -69.67 -71.96 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.04 -14.89 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.19 -9.49 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.98 -6.79 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.88 -12.19 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.79 -17.65 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.76 -12.91 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.67 -66.56 -2.89 O2 O[18O](g) -66.37 -69.26 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 92. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 91. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.2500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 4.81e-019 4.81e-019 9.62e-016 Ca[14C]O2[18O](s) 2.96e-021 2.96e-021 5.92e-018 Ca[14C]O[18O]2(s) 6.08e-024 6.08e-024 1.22e-020 Ca[14C][18O]3(s) 4.16e-027 3.16e-027 8.32e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9844 permil R(13C) 1.11645e-002 -1.4056 permil R(14C) 9.71599e-016 0.082627 pmc R(18O) H2O(l) 1.99520e-003 -4.986 permil R(18O) OH- 1.92124e-003 -41.873 permil R(18O) H3O+ 2.04134e-003 18.022 permil R(13C) CO2(aq) 1.10846e-002 -8.5521 permil R(14C) CO2(aq) 9.57732e-016 0.081448 pmc R(18O) CO2(aq) 2.07917e-003 36.888 permil R(18O) HCO3- 1.99520e-003 -4.986 permil R(13C) HCO3- 1.11810e-002 0.073366 permil R(14C) HCO3- 9.74469e-016 0.082871 pmc R(18O) CO3-2 1.99520e-003 -4.986 permil R(13C) CO3-2 1.11650e-002 -1.3618 permil R(14C) CO3-2 9.71674e-016 0.082633 pmc R(13C) CH4(aq) 1.10846e-002 -8.5521 permil R(14C) CH4(aq) 9.57732e-016 0.081448 pmc R(18O) Calcite 2.05264e-003 23.661 permil R(13C) Calcite 1.12032e-002 2.0542 permil R(14C) Calcite 9.78333e-016 0.0832 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5282e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -1.4211e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 9.992e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 5.674e-018 5.657e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.125 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.589e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 3.077e-018 CH4 3.077e-018 3.082e-018 -17.512 -17.511 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 2.659e-013 H2 1.330e-013 1.332e-013 -12.876 -12.876 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.631 -66.631 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.030 -69.030 0.001 (0) [13C](-4) 3.410e-020 [13C]H4 3.410e-020 3.416e-020 -19.467 -19.466 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 2.947e-033 [14C]H4 2.947e-033 2.952e-033 -32.531 -32.530 0.001 (0) [14C](4) 5.674e-018 H[14C]O3- 4.583e-018 4.193e-018 -17.339 -17.377 -0.039 (0) [14C]O2 9.537e-019 9.553e-019 -18.021 -18.020 0.001 (0) CaH[14C]O3+ 9.679e-020 8.878e-020 -19.014 -19.052 -0.037 (0) H[14C][18O]O2- 9.145e-021 8.366e-021 -20.039 -20.077 -0.039 (0) H[14C]O[18O]O- 9.145e-021 8.366e-021 -20.039 -20.077 -0.039 (0) H[14C]O2[18O]- 9.145e-021 8.366e-021 -20.039 -20.077 -0.039 (0) Ca[14C]O3 5.306e-021 5.315e-021 -20.275 -20.275 0.001 (0) [14C]O[18O] 3.966e-021 3.972e-021 -20.402 -20.401 0.001 (0) [14C]O3-2 2.722e-021 1.907e-021 -20.565 -20.720 -0.155 (0) CaH[14C]O2[18O]+ 1.931e-022 1.771e-022 -21.714 -21.752 -0.037 (0) CaH[14C][18O]O2+ 1.931e-022 1.771e-022 -21.714 -21.752 -0.037 (0) CaH[14C]O[18O]O+ 1.931e-022 1.771e-022 -21.714 -21.752 -0.037 (0) Ca[14C]O2[18O] 3.176e-023 3.181e-023 -22.498 -22.497 0.001 (0) H[14C][18O]O[18O]- 1.825e-023 1.669e-023 -22.739 -22.777 -0.039 (0) H[14C]O[18O]2- 1.825e-023 1.669e-023 -22.739 -22.777 -0.039 (0) H[14C][18O]2O- 1.825e-023 1.669e-023 -22.739 -22.777 -0.039 (0) [14C]O2[18O]-2 1.629e-023 1.141e-023 -22.788 -22.943 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.030 -69.030 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.031 -72.031 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.61 -19.47 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.92 -23.42 -1.50 [14C][18O]2 [14C]H4(g) -29.67 -32.53 -2.86 [14C]H4 [14C]O2(g) -16.55 -18.02 -1.47 [14C]O2 [14C]O[18O](g) -18.93 -20.72 -1.79 [14C]O[18O] [18O]2(g) -69.74 -72.03 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.08 -14.93 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.23 -9.53 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -15.02 -6.83 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.92 -12.23 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.65 -17.51 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.73 -12.88 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.74 -66.63 -2.89 O2 O[18O](g) -66.44 -69.33 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 93. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 92. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.3000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 4.43e-019 4.43e-019 8.86e-016 Ca[14C]O2[18O](s) 2.73e-021 2.73e-021 5.45e-018 Ca[14C]O[18O]2(s) 5.60e-024 5.60e-024 1.12e-020 Ca[14C][18O]3(s) 3.83e-027 2.83e-027 7.66e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9843 permil R(13C) 1.11645e-002 -1.4042 permil R(14C) 8.95064e-016 0.076118 pmc R(18O) H2O(l) 1.99520e-003 -4.9858 permil R(18O) OH- 1.92124e-003 -41.873 permil R(18O) H3O+ 2.04134e-003 18.022 permil R(13C) CO2(aq) 1.10846e-002 -8.5507 permil R(14C) CO2(aq) 8.82290e-016 0.075032 pmc R(18O) CO2(aq) 2.07917e-003 36.888 permil R(18O) HCO3- 1.99520e-003 -4.9858 permil R(13C) HCO3- 1.11810e-002 0.074756 permil R(14C) HCO3- 8.97708e-016 0.076343 pmc R(18O) CO3-2 1.99520e-003 -4.9858 permil R(13C) CO3-2 1.11650e-002 -1.3604 permil R(14C) CO3-2 8.95133e-016 0.076124 pmc R(13C) CH4(aq) 1.10846e-002 -8.5507 permil R(14C) CH4(aq) 8.82290e-016 0.075032 pmc R(18O) Calcite 2.05264e-003 23.661 permil R(13C) Calcite 1.12032e-002 2.0556 permil R(14C) Calcite 9.01268e-016 0.076646 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6671e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 1.4433e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 8.4377e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 5.227e-018 5.212e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.130 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.568e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 3.404e-018 CH4 3.404e-018 3.409e-018 -17.468 -17.467 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 2.727e-013 H2 1.364e-013 1.366e-013 -12.865 -12.865 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.653 -66.653 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.052 -69.052 0.001 (0) [13C](-4) 3.773e-020 [13C]H4 3.773e-020 3.779e-020 -19.423 -19.423 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 3.003e-033 [14C]H4 3.003e-033 3.008e-033 -32.522 -32.522 0.001 (0) [14C](4) 5.227e-018 H[14C]O3- 4.222e-018 3.863e-018 -17.374 -17.413 -0.039 (0) [14C]O2 8.786e-019 8.800e-019 -18.056 -18.056 0.001 (0) CaH[14C]O3+ 8.916e-020 8.179e-020 -19.050 -19.087 -0.037 (0) H[14C][18O]O2- 8.424e-021 7.707e-021 -20.074 -20.113 -0.039 (0) H[14C]O[18O]O- 8.424e-021 7.707e-021 -20.074 -20.113 -0.039 (0) H[14C]O2[18O]- 8.424e-021 7.707e-021 -20.074 -20.113 -0.039 (0) Ca[14C]O3 4.888e-021 4.896e-021 -20.311 -20.310 0.001 (0) [14C]O[18O] 3.653e-021 3.659e-021 -20.437 -20.437 0.001 (0) [14C]O3-2 2.507e-021 1.757e-021 -20.601 -20.755 -0.155 (0) CaH[14C]O2[18O]+ 1.779e-022 1.632e-022 -21.750 -21.787 -0.037 (0) CaH[14C][18O]O2+ 1.779e-022 1.632e-022 -21.750 -21.787 -0.037 (0) CaH[14C]O[18O]O+ 1.779e-022 1.632e-022 -21.750 -21.787 -0.037 (0) Ca[14C]O2[18O] 2.926e-023 2.930e-023 -22.534 -22.533 0.001 (0) H[14C]O[18O]2- 1.681e-023 1.538e-023 -22.774 -22.813 -0.039 (0) H[14C][18O]2O- 1.681e-023 1.538e-023 -22.774 -22.813 -0.039 (0) H[14C][18O]O[18O]- 1.681e-023 1.538e-023 -22.774 -22.813 -0.039 (0) [14C]O2[18O]-2 1.501e-023 1.051e-023 -22.824 -22.978 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.052 -69.052 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.053 -72.053 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.56 -19.42 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.95 -23.46 -1.50 [14C][18O]2 [14C]H4(g) -29.66 -32.52 -2.86 [14C]H4 [14C]O2(g) -16.59 -18.06 -1.47 [14C]O2 [14C]O[18O](g) -18.97 -20.76 -1.79 [14C]O[18O] [18O]2(g) -69.76 -72.05 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.12 -14.96 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.26 -9.56 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -15.05 -6.86 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.95 -12.26 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.61 -17.47 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.71 -12.86 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.76 -66.65 -2.89 O2 O[18O](g) -66.46 -69.35 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 94. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 93. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.3500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 4.08e-019 4.08e-019 8.16e-016 Ca[14C]O2[18O](s) 2.51e-021 2.51e-021 5.03e-018 Ca[14C]O[18O]2(s) 5.16e-024 5.16e-024 1.03e-020 Ca[14C][18O]3(s) 3.53e-027 2.53e-027 7.06e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9842 permil R(13C) 1.11645e-002 -1.4029 permil R(14C) 8.24558e-016 0.070122 pmc R(18O) H2O(l) 1.99520e-003 -4.9857 permil R(18O) OH- 1.92124e-003 -41.873 permil R(18O) H3O+ 2.04134e-003 18.022 permil R(13C) CO2(aq) 1.10846e-002 -8.5495 permil R(14C) CO2(aq) 8.12790e-016 0.069121 pmc R(18O) CO2(aq) 2.07917e-003 36.889 permil R(18O) HCO3- 1.99520e-003 -4.9857 permil R(13C) HCO3- 1.11811e-002 0.076037 permil R(14C) HCO3- 8.26993e-016 0.070329 pmc R(18O) CO3-2 1.99520e-003 -4.9857 permil R(13C) CO3-2 1.11650e-002 -1.3592 permil R(14C) CO3-2 8.24621e-016 0.070128 pmc R(13C) CH4(aq) 1.10846e-002 -8.5495 permil R(14C) CH4(aq) 8.12790e-016 0.069121 pmc R(18O) Calcite 2.05264e-003 23.661 permil R(13C) Calcite 1.12032e-002 2.0568 permil R(14C) Calcite 8.30273e-016 0.070608 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -7.9936e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6557e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 1.7542e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 4.815e-018 4.801e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.140 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.583e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 4.027e-018 CH4 4.027e-018 4.034e-018 -17.395 -17.394 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 2.845e-013 H2 1.422e-013 1.425e-013 -12.847 -12.846 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.690 -66.689 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.089 -69.088 0.001 (0) [13C](-4) 4.464e-020 [13C]H4 4.464e-020 4.472e-020 -19.350 -19.350 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 3.273e-033 [14C]H4 3.273e-033 3.279e-033 -32.485 -32.484 0.001 (0) [14C](4) 4.815e-018 H[14C]O3- 3.890e-018 3.559e-018 -17.410 -17.449 -0.039 (0) [14C]O2 8.094e-019 8.107e-019 -18.092 -18.091 0.001 (0) CaH[14C]O3+ 8.214e-020 7.535e-020 -19.085 -19.123 -0.037 (0) H[14C][18O]O2- 7.761e-021 7.100e-021 -20.110 -20.149 -0.039 (0) H[14C]O[18O]O- 7.761e-021 7.100e-021 -20.110 -20.149 -0.039 (0) H[14C]O2[18O]- 7.761e-021 7.100e-021 -20.110 -20.149 -0.039 (0) Ca[14C]O3 4.503e-021 4.510e-021 -20.347 -20.346 0.001 (0) [14C]O[18O] 3.366e-021 3.371e-021 -20.473 -20.472 0.001 (0) [14C]O3-2 2.310e-021 1.618e-021 -20.636 -20.791 -0.155 (0) CaH[14C]O2[18O]+ 1.639e-022 1.503e-022 -21.785 -21.823 -0.037 (0) CaH[14C][18O]O2+ 1.639e-022 1.503e-022 -21.785 -21.823 -0.037 (0) CaH[14C]O[18O]O+ 1.639e-022 1.503e-022 -21.785 -21.823 -0.037 (0) Ca[14C]O2[18O] 2.695e-023 2.700e-023 -22.569 -22.569 0.001 (0) H[14C][18O]2O- 1.548e-023 1.417e-023 -22.810 -22.849 -0.039 (0) H[14C][18O]O[18O]- 1.548e-023 1.417e-023 -22.810 -22.849 -0.039 (0) H[14C]O[18O]2- 1.548e-023 1.417e-023 -22.810 -22.849 -0.039 (0) [14C]O2[18O]-2 1.383e-023 9.686e-024 -22.859 -23.014 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.089 -69.088 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.090 -72.089 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.49 -19.35 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.99 -23.49 -1.50 [14C][18O]2 [14C]H4(g) -29.62 -32.48 -2.86 [14C]H4 [14C]O2(g) -16.62 -18.09 -1.47 [14C]O2 [14C]O[18O](g) -19.00 -20.79 -1.79 [14C]O[18O] [18O]2(g) -69.80 -72.09 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.15 -15.00 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.30 -9.60 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -15.09 -6.90 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.99 -12.30 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.53 -17.39 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.70 -12.85 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.80 -66.69 -2.89 O2 O[18O](g) -66.50 -69.39 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 95. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 94. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.4000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 3.76e-019 3.76e-019 7.52e-016 Ca[14C]O2[18O](s) 2.31e-021 2.31e-021 4.63e-018 Ca[14C]O[18O]2(s) 4.75e-024 4.75e-024 9.50e-021 Ca[14C][18O]3(s) 3.25e-027 2.25e-027 6.50e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.984 permil R(13C) 1.11645e-002 -1.4017 permil R(14C) 7.59606e-016 0.064598 pmc R(18O) H2O(l) 1.99520e-003 -4.9855 permil R(18O) OH- 1.92124e-003 -41.873 permil R(18O) H3O+ 2.04134e-003 18.022 permil R(13C) CO2(aq) 1.10846e-002 -8.5483 permil R(14C) CO2(aq) 7.48764e-016 0.063677 pmc R(18O) CO2(aq) 2.07917e-003 36.889 permil R(18O) HCO3- 1.99520e-003 -4.9855 permil R(13C) HCO3- 1.11811e-002 0.077217 permil R(14C) HCO3- 7.61849e-016 0.064789 pmc R(18O) CO3-2 1.99520e-003 -4.9855 permil R(13C) CO3-2 1.11650e-002 -1.358 permil R(14C) CO3-2 7.59664e-016 0.064603 pmc R(13C) CH4(aq) 1.10846e-002 -8.5483 permil R(14C) CH4(aq) 7.48764e-016 0.063677 pmc R(18O) Calcite 2.05264e-003 23.661 permil R(13C) Calcite 1.12032e-002 2.058 permil R(14C) Calcite 7.64870e-016 0.065046 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7565e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 -2.1316e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 4.436e-018 4.423e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.173 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.530e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 7.437e-018 CH4 7.437e-018 7.449e-018 -17.129 -17.128 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.316e-013 H2 1.658e-013 1.661e-013 -12.780 -12.780 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.823 -66.822 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.222 -69.221 0.001 (0) [13C](-4) 8.243e-020 [13C]H4 8.243e-020 8.257e-020 -19.084 -19.083 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 5.568e-033 [14C]H4 5.568e-033 5.577e-033 -32.254 -32.254 0.001 (0) [14C](4) 4.436e-018 H[14C]O3- 3.583e-018 3.278e-018 -17.446 -17.484 -0.039 (0) [14C]O2 7.456e-019 7.468e-019 -18.127 -18.127 0.001 (0) CaH[14C]O3+ 7.567e-020 6.941e-020 -19.121 -19.159 -0.037 (0) H[14C][18O]O2- 7.149e-021 6.541e-021 -20.146 -20.184 -0.039 (0) H[14C]O[18O]O- 7.149e-021 6.541e-021 -20.146 -20.184 -0.039 (0) H[14C]O2[18O]- 7.149e-021 6.541e-021 -20.146 -20.184 -0.039 (0) Ca[14C]O3 4.148e-021 4.155e-021 -20.382 -20.381 0.001 (0) [14C]O[18O] 3.100e-021 3.106e-021 -20.509 -20.508 0.001 (0) [14C]O3-2 2.128e-021 1.491e-021 -20.672 -20.827 -0.155 (0) CaH[14C]O2[18O]+ 1.510e-022 1.385e-022 -21.821 -21.859 -0.037 (0) CaH[14C][18O]O2+ 1.510e-022 1.385e-022 -21.821 -21.859 -0.037 (0) CaH[14C]O[18O]O+ 1.510e-022 1.385e-022 -21.821 -21.859 -0.037 (0) Ca[14C]O2[18O] 2.483e-023 2.487e-023 -22.605 -22.604 0.001 (0) H[14C][18O]O[18O]- 1.426e-023 1.305e-023 -22.846 -22.884 -0.039 (0) H[14C]O[18O]2- 1.426e-023 1.305e-023 -22.846 -22.884 -0.039 (0) H[14C][18O]2O- 1.426e-023 1.305e-023 -22.846 -22.884 -0.039 (0) [14C]O2[18O]-2 1.274e-023 8.923e-024 -22.895 -23.049 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.222 -69.221 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.223 -72.222 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.22 -19.08 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.02 -23.53 -1.50 [14C][18O]2 [14C]H4(g) -29.39 -32.25 -2.86 [14C]H4 [14C]O2(g) -16.66 -18.13 -1.47 [14C]O2 [14C]O[18O](g) -19.04 -20.83 -1.79 [14C]O[18O] [18O]2(g) -69.93 -72.22 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.19 -15.03 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.33 -9.63 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -15.12 -6.93 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -20.02 -12.33 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.27 -17.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.63 -12.78 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.93 -66.82 -2.89 O2 O[18O](g) -66.63 -69.52 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 96. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 95. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.4500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 3.46e-019 3.46e-019 6.93e-016 Ca[14C]O2[18O](s) 2.13e-021 2.13e-021 4.26e-018 Ca[14C]O[18O]2(s) 4.38e-024 4.38e-024 8.75e-021 Ca[14C][18O]3(s) 2.99e-027 1.99e-027 5.99e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9839 permil R(13C) 1.11645e-002 -1.4007 permil R(14C) 6.99770e-016 0.05951 pmc R(18O) H2O(l) 1.99520e-003 -4.9854 permil R(18O) OH- 1.92124e-003 -41.873 permil R(18O) H3O+ 2.04134e-003 18.023 permil R(13C) CO2(aq) 1.10846e-002 -8.5472 permil R(14C) CO2(aq) 6.89782e-016 0.058661 pmc R(18O) CO2(aq) 2.07917e-003 36.889 permil R(18O) HCO3- 1.99520e-003 -4.9854 permil R(13C) HCO3- 1.11811e-002 0.078305 permil R(14C) HCO3- 7.01837e-016 0.059686 pmc R(18O) CO3-2 1.99520e-003 -4.9854 permil R(13C) CO3-2 1.11650e-002 -1.3569 permil R(14C) CO3-2 6.99824e-016 0.059515 pmc R(13C) CH4(aq) 1.10846e-002 -8.5472 permil R(14C) CH4(aq) 6.89782e-016 0.058661 pmc R(18O) Calcite 2.05265e-003 23.661 permil R(13C) Calcite 1.12032e-002 2.0591 permil R(14C) Calcite 7.04620e-016 0.059922 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6153e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-013 0 Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 4.087e-018 4.075e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.207 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.534e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.383e-017 CH4 1.383e-017 1.385e-017 -16.859 -16.859 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.872e-013 H2 1.936e-013 1.939e-013 -12.713 -12.712 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.958 -66.957 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.357 -69.356 0.001 (0) [13C](-4) 1.533e-019 [13C]H4 1.533e-019 1.535e-019 -18.815 -18.814 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 9.538e-033 [14C]H4 9.538e-033 9.554e-033 -32.021 -32.020 0.001 (0) [14C](4) 4.087e-018 H[14C]O3- 3.301e-018 3.020e-018 -17.481 -17.520 -0.039 (0) [14C]O2 6.869e-019 6.880e-019 -18.163 -18.162 0.001 (0) CaH[14C]O3+ 6.971e-020 6.394e-020 -19.157 -19.194 -0.037 (0) H[14C][18O]O2- 6.586e-021 6.026e-021 -20.181 -20.220 -0.039 (0) H[14C]O[18O]O- 6.586e-021 6.026e-021 -20.181 -20.220 -0.039 (0) H[14C]O2[18O]- 6.586e-021 6.026e-021 -20.181 -20.220 -0.039 (0) Ca[14C]O3 3.821e-021 3.828e-021 -20.418 -20.417 0.001 (0) [14C]O[18O] 2.856e-021 2.861e-021 -20.544 -20.543 0.001 (0) [14C]O3-2 1.960e-021 1.373e-021 -20.708 -20.862 -0.155 (0) CaH[14C]O2[18O]+ 1.391e-022 1.276e-022 -21.857 -21.894 -0.037 (0) CaH[14C][18O]O2+ 1.391e-022 1.276e-022 -21.857 -21.894 -0.037 (0) CaH[14C]O[18O]O+ 1.391e-022 1.276e-022 -21.857 -21.894 -0.037 (0) Ca[14C]O2[18O] 2.287e-023 2.291e-023 -22.641 -22.640 0.001 (0) H[14C]O[18O]2- 1.314e-023 1.202e-023 -22.881 -22.920 -0.039 (0) H[14C][18O]2O- 1.314e-023 1.202e-023 -22.881 -22.920 -0.039 (0) H[14C][18O]O[18O]- 1.314e-023 1.202e-023 -22.881 -22.920 -0.039 (0) [14C]O2[18O]-2 1.173e-023 8.220e-024 -22.931 -23.085 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.357 -69.356 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.358 -72.357 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -15.95 -18.81 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.06 -23.56 -1.50 [14C][18O]2 [14C]H4(g) -29.16 -32.02 -2.86 [14C]H4 [14C]O2(g) -16.69 -18.16 -1.47 [14C]O2 [14C]O[18O](g) -19.08 -20.86 -1.79 [14C]O[18O] [18O]2(g) -70.07 -72.36 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.22 -15.07 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.37 -9.67 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -15.16 -6.97 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -20.06 -12.37 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.00 -16.86 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.56 -12.71 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.06 -66.96 -2.89 O2 O[18O](g) -66.76 -69.66 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 97. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 96. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.5000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 3.19e-019 3.19e-019 6.38e-016 Ca[14C]O2[18O](s) 1.96e-021 1.96e-021 3.93e-018 Ca[14C]O[18O]2(s) 4.03e-024 4.03e-024 8.06e-021 Ca[14C][18O]3(s) 2.76e-027 1.76e-027 5.52e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9837 permil R(13C) 1.11646e-002 -1.3997 permil R(14C) 6.44647e-016 0.054822 pmc R(18O) H2O(l) 1.99520e-003 -4.9853 permil R(18O) OH- 1.92124e-003 -41.873 permil R(18O) H3O+ 2.04134e-003 18.023 permil R(13C) CO2(aq) 1.10847e-002 -8.5462 permil R(14C) CO2(aq) 6.35447e-016 0.05404 pmc R(18O) CO2(aq) 2.07917e-003 36.889 permil R(18O) HCO3- 1.99520e-003 -4.9853 permil R(13C) HCO3- 1.11811e-002 0.079307 permil R(14C) HCO3- 6.46551e-016 0.054984 pmc R(18O) CO3-2 1.99520e-003 -4.9853 permil R(13C) CO3-2 1.11650e-002 -1.3559 permil R(14C) CO3-2 6.44697e-016 0.054826 pmc R(13C) CH4(aq) 1.10847e-002 -8.5462 permil R(14C) CH4(aq) 6.35447e-016 0.05404 pmc R(18O) Calcite 2.05265e-003 23.661 permil R(13C) Calcite 1.12032e-002 2.0601 permil R(14C) Calcite 6.49115e-016 0.055202 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6922e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 1.6431e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 3.765e-018 3.754e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.203 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.521e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.294e-017 CH4 1.294e-017 1.296e-017 -16.888 -16.888 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.808e-013 H2 1.904e-013 1.907e-013 -12.720 -12.720 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.943 -66.943 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.342 -69.342 0.001 (0) [13C](-4) 1.434e-019 [13C]H4 1.434e-019 1.436e-019 -18.844 -18.843 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 8.220e-033 [14C]H4 8.220e-033 8.233e-033 -32.085 -32.084 0.001 (0) [14C](4) 3.765e-018 H[14C]O3- 3.041e-018 2.782e-018 -17.517 -17.556 -0.039 (0) [14C]O2 6.328e-019 6.338e-019 -18.199 -18.198 0.001 (0) CaH[14C]O3+ 6.422e-020 5.891e-020 -19.192 -19.230 -0.037 (0) H[14C][18O]O2- 6.067e-021 5.551e-021 -20.217 -20.256 -0.039 (0) H[14C]O[18O]O- 6.067e-021 5.551e-021 -20.217 -20.256 -0.039 (0) H[14C]O2[18O]- 6.067e-021 5.551e-021 -20.217 -20.256 -0.039 (0) Ca[14C]O3 3.520e-021 3.526e-021 -20.453 -20.453 0.001 (0) [14C]O[18O] 2.631e-021 2.636e-021 -20.580 -20.579 0.001 (0) [14C]O3-2 1.806e-021 1.265e-021 -20.743 -20.898 -0.155 (0) CaH[14C]O2[18O]+ 1.281e-022 1.175e-022 -21.892 -21.930 -0.037 (0) CaH[14C][18O]O2+ 1.281e-022 1.175e-022 -21.892 -21.930 -0.037 (0) CaH[14C]O[18O]O+ 1.281e-022 1.175e-022 -21.892 -21.930 -0.037 (0) Ca[14C]O2[18O] 2.107e-023 2.111e-023 -22.676 -22.676 0.001 (0) H[14C][18O]2O- 1.211e-023 1.108e-023 -22.917 -22.956 -0.039 (0) H[14C][18O]O[18O]- 1.211e-023 1.108e-023 -22.917 -22.956 -0.039 (0) H[14C]O[18O]2- 1.211e-023 1.108e-023 -22.917 -22.956 -0.039 (0) [14C]O2[18O]-2 1.081e-023 7.572e-024 -22.966 -23.121 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.342 -69.342 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.343 -72.343 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -15.98 -18.84 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.09 -23.60 -1.50 [14C][18O]2 [14C]H4(g) -29.22 -32.08 -2.86 [14C]H4 [14C]O2(g) -16.73 -18.20 -1.47 [14C]O2 [14C]O[18O](g) -19.11 -20.90 -1.79 [14C]O[18O] [18O]2(g) -70.05 -72.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.26 -15.10 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.41 -9.70 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -15.20 -7.00 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -20.09 -12.40 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.03 -16.89 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.57 -12.72 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.05 -66.94 -2.89 O2 O[18O](g) -66.75 -69.64 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 98. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 97. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.5500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 2.94e-019 2.94e-019 5.88e-016 Ca[14C]O2[18O](s) 1.81e-021 1.81e-021 3.62e-018 Ca[14C]O[18O]2(s) 3.71e-024 3.71e-024 7.43e-021 Ca[14C][18O]3(s) 2.54e-027 1.54e-027 5.08e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9836 permil R(13C) 1.11646e-002 -1.3987 permil R(14C) 5.93867e-016 0.050504 pmc R(18O) H2O(l) 1.99520e-003 -4.9851 permil R(18O) OH- 1.92124e-003 -41.873 permil R(18O) H3O+ 2.04134e-003 18.023 permil R(13C) CO2(aq) 1.10847e-002 -8.5453 permil R(14C) CO2(aq) 5.85391e-016 0.049783 pmc R(18O) CO2(aq) 2.07917e-003 36.889 permil R(18O) HCO3- 1.99520e-003 -4.9851 permil R(13C) HCO3- 1.11811e-002 0.080231 permil R(14C) HCO3- 5.95621e-016 0.050653 pmc R(18O) CO3-2 1.99520e-003 -4.9851 permil R(13C) CO3-2 1.11651e-002 -1.355 permil R(14C) CO3-2 5.93913e-016 0.050508 pmc R(13C) CH4(aq) 1.10847e-002 -8.5453 permil R(14C) CH4(aq) 5.85391e-016 0.049783 pmc R(18O) Calcite 2.05265e-003 23.661 permil R(13C) Calcite 1.12032e-002 2.061 permil R(14C) Calcite 5.97983e-016 0.050854 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6072e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 0 0 Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 3.468e-018 3.458e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.223 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.521e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.877e-017 CH4 1.877e-017 1.880e-017 -16.727 -16.726 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.180e-013 H2 2.090e-013 2.093e-013 -12.680 -12.679 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -67.024 -67.023 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.423 -69.422 0.001 (0) [13C](-4) 2.081e-019 [13C]H4 2.081e-019 2.084e-019 -18.682 -18.681 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 1.099e-032 [14C]H4 1.099e-032 1.101e-032 -31.959 -31.958 0.001 (0) [14C](4) 3.468e-018 H[14C]O3- 2.801e-018 2.563e-018 -17.553 -17.591 -0.039 (0) [14C]O2 5.829e-019 5.839e-019 -18.234 -18.234 0.001 (0) CaH[14C]O3+ 5.916e-020 5.427e-020 -19.228 -19.265 -0.037 (0) H[14C][18O]O2- 5.589e-021 5.114e-021 -20.253 -20.291 -0.039 (0) H[14C]O[18O]O- 5.589e-021 5.114e-021 -20.253 -20.291 -0.039 (0) H[14C]O2[18O]- 5.589e-021 5.114e-021 -20.253 -20.291 -0.039 (0) Ca[14C]O3 3.243e-021 3.248e-021 -20.489 -20.488 0.001 (0) [14C]O[18O] 2.424e-021 2.428e-021 -20.615 -20.615 0.001 (0) [14C]O3-2 1.664e-021 1.165e-021 -20.779 -20.934 -0.155 (0) CaH[14C]O2[18O]+ 1.180e-022 1.083e-022 -21.928 -21.965 -0.037 (0) CaH[14C][18O]O2+ 1.180e-022 1.083e-022 -21.928 -21.965 -0.037 (0) CaH[14C]O[18O]O+ 1.180e-022 1.083e-022 -21.928 -21.965 -0.037 (0) Ca[14C]O2[18O] 1.941e-023 1.944e-023 -22.712 -22.711 0.001 (0) H[14C][18O]O[18O]- 1.115e-023 1.020e-023 -22.953 -22.991 -0.039 (0) H[14C]O[18O]2- 1.115e-023 1.020e-023 -22.953 -22.991 -0.039 (0) H[14C][18O]2O- 1.115e-023 1.020e-023 -22.953 -22.991 -0.039 (0) [14C]O2[18O]-2 9.958e-024 6.976e-024 -23.002 -23.156 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.423 -69.422 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.424 -72.423 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -15.82 -18.68 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.13 -23.63 -1.50 [14C][18O]2 [14C]H4(g) -29.10 -31.96 -2.86 [14C]H4 [14C]O2(g) -16.77 -18.23 -1.47 [14C]O2 [14C]O[18O](g) -19.15 -20.93 -1.79 [14C]O[18O] [18O]2(g) -70.13 -72.42 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.29 -15.14 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.44 -9.74 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -15.23 -7.04 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -20.13 -12.44 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -13.87 -16.73 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.53 -12.68 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.13 -67.02 -2.89 O2 O[18O](g) -66.83 -69.72 -2.89 O[18O] ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 99. ------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 98. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.6000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 2.71e-019 2.71e-019 5.41e-016 Ca[14C]O2[18O](s) 1.67e-021 1.67e-021 3.33e-018 Ca[14C]O[18O]2(s) 3.42e-024 3.42e-024 6.84e-021 Ca[14C][18O]3(s) 2.34e-027 1.34e-027 4.68e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9835 permil R(13C) 1.11646e-002 -1.3979 permil R(14C) 5.47087e-016 0.046525 pmc R(18O) H2O(l) 1.99520e-003 -4.985 permil R(18O) OH- 1.92124e-003 -41.873 permil R(18O) H3O+ 2.04134e-003 18.023 permil R(13C) CO2(aq) 1.10847e-002 -8.5445 permil R(14C) CO2(aq) 5.39279e-016 0.045861 pmc R(18O) CO2(aq) 2.07917e-003 36.889 permil R(18O) HCO3- 1.99520e-003 -4.985 permil R(13C) HCO3- 1.11811e-002 0.081082 permil R(14C) HCO3- 5.48703e-016 0.046663 pmc R(18O) CO3-2 1.99520e-003 -4.985 permil R(13C) CO3-2 1.11651e-002 -1.3541 permil R(14C) CO3-2 5.47129e-016 0.046529 pmc R(13C) CH4(aq) 1.10847e-002 -8.5445 permil R(14C) CH4(aq) 5.39279e-016 0.045861 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.12033e-002 2.0619 permil R(14C) Calcite 5.50878e-016 0.046848 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6555e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 1.5321e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 3.195e-018 3.186e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.245 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.500e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 2.817e-017 CH4 2.817e-017 2.821e-017 -16.550 -16.550 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.626e-013 H2 2.313e-013 2.317e-013 -12.636 -12.635 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -67.112 -67.112 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.511 -69.510 0.001 (0) [13C](-4) 3.122e-019 [13C]H4 3.122e-019 3.127e-019 -18.506 -18.505 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 1.519e-032 [14C]H4 1.519e-032 1.521e-032 -31.818 -31.818 0.001 (0) [14C](4) 3.195e-018 H[14C]O3- 2.581e-018 2.361e-018 -17.588 -17.627 -0.039 (0) [14C]O2 5.370e-019 5.379e-019 -18.270 -18.269 0.001 (0) CaH[14C]O3+ 5.450e-020 4.999e-020 -19.264 -19.301 -0.037 (0) H[14C][18O]O2- 5.149e-021 4.711e-021 -20.288 -20.327 -0.039 (0) H[14C]O[18O]O- 5.149e-021 4.711e-021 -20.288 -20.327 -0.039 (0) H[14C]O2[18O]- 5.149e-021 4.711e-021 -20.288 -20.327 -0.039 (0) Ca[14C]O3 2.988e-021 2.992e-021 -20.525 -20.524 0.001 (0) [14C]O[18O] 2.233e-021 2.237e-021 -20.651 -20.650 0.001 (0) [14C]O3-2 1.533e-021 1.074e-021 -20.815 -20.969 -0.155 (0) CaH[14C]O2[18O]+ 1.087e-022 9.974e-023 -21.964 -22.001 -0.037 (0) CaH[14C][18O]O2+ 1.087e-022 9.974e-023 -21.964 -22.001 -0.037 (0) CaH[14C]O[18O]O+ 1.087e-022 9.974e-023 -21.964 -22.001 -0.037 (0) Ca[14C]O2[18O] 1.788e-023 1.791e-023 -22.748 -22.747 0.001 (0) H[14C]O[18O]2- 1.027e-023 9.399e-024 -22.988 -23.027 -0.039 (0) H[14C][18O]2O- 1.027e-023 9.399e-024 -22.988 -23.027 -0.039 (0) H[14C][18O]O[18O]- 1.027e-023 9.399e-024 -22.988 -23.027 -0.039 (0) [14C]O2[18O]-2 9.173e-024 6.426e-024 -23.037 -23.192 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.511 -69.510 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.512 -72.512 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -15.64 -18.50 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.17 -23.67 -1.50 [14C][18O]2 [14C]H4(g) -28.96 -31.82 -2.86 [14C]H4 [14C]O2(g) -16.80 -18.27 -1.47 [14C]O2 [14C]O[18O](g) -19.18 -20.97 -1.79 [14C]O[18O] [18O]2(g) -70.22 -72.51 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.33 -15.17 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.48 -9.77 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -15.27 -7.07 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -20.16 -12.47 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -13.69 -16.55 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.49 -12.64 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.22 -67.11 -2.89 O2 O[18O](g) -66.92 -69.81 -2.89 O[18O] ------------------ End of simulation. ------------------ -------------------------------------- Reading input data for simulation 100. -------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 99. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.6500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 2.49e-019 2.49e-019 4.99e-016 Ca[14C]O2[18O](s) 1.54e-021 1.54e-021 3.07e-018 Ca[14C]O[18O]2(s) 3.15e-024 3.15e-024 6.30e-021 Ca[14C][18O]3(s) 2.16e-027 1.16e-027 4.31e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9833 permil R(13C) 1.11646e-002 -1.3971 permil R(14C) 5.03991e-016 0.042861 pmc R(18O) H2O(l) 1.99520e-003 -4.9848 permil R(18O) OH- 1.92124e-003 -41.872 permil R(18O) H3O+ 2.04134e-003 18.023 permil R(13C) CO2(aq) 1.10847e-002 -8.5437 permil R(14C) CO2(aq) 4.96798e-016 0.042249 pmc R(18O) CO2(aq) 2.07917e-003 36.889 permil R(18O) HCO3- 1.99520e-003 -4.9848 permil R(13C) HCO3- 1.11811e-002 0.081866 permil R(14C) HCO3- 5.05480e-016 0.042987 pmc R(18O) CO3-2 1.99520e-003 -4.9848 permil R(13C) CO3-2 1.11651e-002 -1.3533 permil R(14C) CO3-2 5.04030e-016 0.042864 pmc R(13C) CH4(aq) 1.10847e-002 -8.5437 permil R(14C) CH4(aq) 4.96798e-016 0.042249 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.12033e-002 2.0627 permil R(14C) Calcite 5.07484e-016 0.043158 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5459e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 3.5527e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -4.996e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 2.943e-018 2.935e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.266 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.501e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 4.159e-017 CH4 4.159e-017 4.165e-017 -16.381 -16.380 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.099e-013 H2 2.550e-013 2.554e-013 -12.594 -12.593 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -67.197 -67.196 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.596 -69.595 0.001 (0) [13C](-4) 4.610e-019 [13C]H4 4.610e-019 4.617e-019 -18.336 -18.336 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 2.066e-032 [14C]H4 2.066e-032 2.069e-032 -31.685 -31.684 0.001 (0) [14C](4) 2.943e-018 H[14C]O3- 2.377e-018 2.175e-018 -17.624 -17.663 -0.039 (0) [14C]O2 4.947e-019 4.955e-019 -18.306 -18.305 0.001 (0) CaH[14C]O3+ 5.020e-020 4.605e-020 -19.299 -19.337 -0.037 (0) H[14C][18O]O2- 4.744e-021 4.340e-021 -20.324 -20.363 -0.039 (0) H[14C]O[18O]O- 4.744e-021 4.340e-021 -20.324 -20.363 -0.039 (0) H[14C]O2[18O]- 4.744e-021 4.340e-021 -20.324 -20.363 -0.039 (0) Ca[14C]O3 2.752e-021 2.757e-021 -20.560 -20.560 0.001 (0) [14C]O[18O] 2.057e-021 2.061e-021 -20.687 -20.686 0.001 (0) [14C]O3-2 1.412e-021 9.891e-022 -20.850 -21.005 -0.155 (0) CaH[14C]O2[18O]+ 1.002e-022 9.189e-023 -21.999 -22.037 -0.037 (0) CaH[14C][18O]O2+ 1.002e-022 9.189e-023 -21.999 -22.037 -0.037 (0) CaH[14C]O[18O]O+ 1.002e-022 9.189e-023 -21.999 -22.037 -0.037 (0) Ca[14C]O2[18O] 1.647e-023 1.650e-023 -22.783 -22.782 0.001 (0) H[14C][18O]2O- 9.464e-024 8.659e-024 -23.024 -23.063 -0.039 (0) H[14C][18O]O[18O]- 9.464e-024 8.659e-024 -23.024 -23.063 -0.039 (0) H[14C]O[18O]2- 9.464e-024 8.659e-024 -23.024 -23.063 -0.039 (0) [14C]O2[18O]-2 8.451e-024 5.920e-024 -23.073 -23.228 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.596 -69.595 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.597 -72.596 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -15.48 -18.34 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.20 -23.70 -1.50 [14C][18O]2 [14C]H4(g) -28.82 -31.68 -2.86 [14C]H4 [14C]O2(g) -16.84 -18.30 -1.47 [14C]O2 [14C]O[18O](g) -19.22 -21.00 -1.79 [14C]O[18O] [18O]2(g) -70.31 -72.60 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.37 -15.21 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.51 -9.81 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -15.30 -7.11 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -20.20 -12.51 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -13.52 -16.38 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.44 -12.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.30 -67.20 -2.89 O2 O[18O](g) -67.00 -69.90 -2.89 O[18O] ------------------ End of simulation. ------------------ -------------------------------------- Reading input data for simulation 101. -------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 100. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.7000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 2.30e-019 2.30e-019 4.59e-016 Ca[14C]O2[18O](s) 1.41e-021 1.41e-021 2.83e-018 Ca[14C]O[18O]2(s) 2.90e-024 2.90e-024 5.81e-021 Ca[14C][18O]3(s) 1.99e-027 9.87e-028 3.97e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9832 permil R(13C) 1.11646e-002 -1.3964 permil R(14C) 4.64291e-016 0.039484 pmc R(18O) H2O(l) 1.99520e-003 -4.9847 permil R(18O) OH- 1.92124e-003 -41.872 permil R(18O) H3O+ 2.04134e-003 18.023 permil R(13C) CO2(aq) 1.10847e-002 -8.543 permil R(14C) CO2(aq) 4.57664e-016 0.038921 pmc R(18O) CO2(aq) 2.07917e-003 36.89 permil R(18O) HCO3- 1.99520e-003 -4.9847 permil R(13C) HCO3- 1.11811e-002 0.082589 permil R(14C) HCO3- 4.65662e-016 0.039601 pmc R(18O) CO3-2 1.99520e-003 -4.9847 permil R(13C) CO3-2 1.11651e-002 -1.3526 permil R(14C) CO3-2 4.64327e-016 0.039487 pmc R(13C) CH4(aq) 1.10847e-002 -8.543 permil R(14C) CH4(aq) 4.57664e-016 0.038921 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.12033e-002 2.0634 permil R(14C) Calcite 4.67509e-016 0.039758 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7537e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -1.0991e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 -1.1435e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 2.711e-018 2.703e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.256 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.482e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 3.467e-017 CH4 3.467e-017 3.473e-017 -16.460 -16.459 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.872e-013 H2 2.436e-013 2.440e-013 -12.613 -12.613 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -67.157 -67.157 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.556 -69.556 0.001 (0) [13C](-4) 3.843e-019 [13C]H4 3.843e-019 3.849e-019 -18.415 -18.415 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 1.587e-032 [14C]H4 1.587e-032 1.589e-032 -31.800 -31.799 0.001 (0) [14C](4) 2.711e-018 H[14C]O3- 2.190e-018 2.004e-018 -17.660 -17.698 -0.039 (0) [14C]O2 4.557e-019 4.565e-019 -18.341 -18.341 0.001 (0) CaH[14C]O3+ 4.625e-020 4.243e-020 -19.335 -19.372 -0.037 (0) H[14C][18O]O2- 4.370e-021 3.998e-021 -20.360 -20.398 -0.039 (0) H[14C]O[18O]O- 4.370e-021 3.998e-021 -20.360 -20.398 -0.039 (0) H[14C]O2[18O]- 4.370e-021 3.998e-021 -20.360 -20.398 -0.039 (0) Ca[14C]O3 2.535e-021 2.540e-021 -20.596 -20.595 0.001 (0) [14C]O[18O] 1.895e-021 1.898e-021 -20.722 -20.722 0.001 (0) [14C]O3-2 1.301e-021 9.112e-022 -20.886 -21.040 -0.155 (0) CaH[14C]O2[18O]+ 9.228e-023 8.465e-023 -22.035 -22.072 -0.037 (0) CaH[14C][18O]O2+ 9.228e-023 8.465e-023 -22.035 -22.072 -0.037 (0) CaH[14C]O[18O]O+ 9.228e-023 8.465e-023 -22.035 -22.072 -0.037 (0) Ca[14C]O2[18O] 1.518e-023 1.520e-023 -22.819 -22.818 0.001 (0) H[14C][18O]O[18O]- 8.719e-024 7.977e-024 -23.060 -23.098 -0.039 (0) H[14C]O[18O]2- 8.719e-024 7.977e-024 -23.060 -23.098 -0.039 (0) H[14C][18O]2O- 8.719e-024 7.977e-024 -23.060 -23.098 -0.039 (0) [14C]O2[18O]-2 7.785e-024 5.454e-024 -23.109 -23.263 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.556 -69.556 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.557 -72.557 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -15.55 -18.41 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.24 -23.74 -1.50 [14C][18O]2 [14C]H4(g) -28.94 -31.80 -2.86 [14C]H4 [14C]O2(g) -16.87 -18.34 -1.47 [14C]O2 [14C]O[18O](g) -19.25 -21.04 -1.79 [14C]O[18O] [18O]2(g) -70.27 -72.56 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.40 -15.25 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.55 -9.85 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -15.34 -7.15 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -20.24 -12.55 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -13.60 -16.46 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.46 -12.61 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.26 -67.16 -2.89 O2 O[18O](g) -66.96 -69.86 -2.89 O[18O] ------------------ End of simulation. ------------------ -------------------------------------- Reading input data for simulation 102. -------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 101. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.7500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 2.12e-019 2.12e-019 4.23e-016 Ca[14C]O2[18O](s) 1.30e-021 1.30e-021 2.61e-018 Ca[14C]O[18O]2(s) 2.68e-024 2.67e-024 5.35e-021 Ca[14C][18O]3(s) 1.83e-027 8.30e-028 3.66e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9831 permil R(13C) 1.11646e-002 -1.3957 permil R(14C) 4.27718e-016 0.036374 pmc R(18O) H2O(l) 1.99520e-003 -4.9846 permil R(18O) OH- 1.92124e-003 -41.872 permil R(18O) H3O+ 2.04134e-003 18.023 permil R(13C) CO2(aq) 1.10847e-002 -8.5423 permil R(14C) CO2(aq) 4.21613e-016 0.035855 pmc R(18O) CO2(aq) 2.07917e-003 36.89 permil R(18O) HCO3- 1.99520e-003 -4.9846 permil R(13C) HCO3- 1.11811e-002 0.083254 permil R(14C) HCO3- 4.28981e-016 0.036481 pmc R(18O) CO3-2 1.99520e-003 -4.9846 permil R(13C) CO3-2 1.11651e-002 -1.352 permil R(14C) CO3-2 4.27751e-016 0.036377 pmc R(13C) CH4(aq) 1.10847e-002 -8.5423 permil R(14C) CH4(aq) 4.21613e-016 0.035855 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.12033e-002 2.0641 permil R(14C) Calcite 4.30682e-016 0.036626 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7728e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 5.5511e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -1.521e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 2.498e-018 2.490e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.278 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.464e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 5.155e-017 CH4 5.155e-017 5.163e-017 -16.288 -16.287 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.380e-013 H2 2.690e-013 2.695e-013 -12.570 -12.569 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -67.243 -67.243 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.642 -69.642 0.001 (0) [13C](-4) 5.714e-019 [13C]H4 5.714e-019 5.724e-019 -18.243 -18.242 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 2.173e-032 [14C]H4 2.173e-032 2.177e-032 -31.663 -31.662 0.001 (0) [14C](4) 2.498e-018 H[14C]O3- 2.018e-018 1.846e-018 -17.695 -17.734 -0.039 (0) [14C]O2 4.198e-019 4.205e-019 -18.377 -18.376 0.001 (0) CaH[14C]O3+ 4.261e-020 3.908e-020 -19.371 -19.408 -0.037 (0) H[14C][18O]O2- 4.026e-021 3.683e-021 -20.395 -20.434 -0.039 (0) H[14C]O[18O]O- 4.026e-021 3.683e-021 -20.395 -20.434 -0.039 (0) H[14C]O2[18O]- 4.026e-021 3.683e-021 -20.395 -20.434 -0.039 (0) Ca[14C]O3 2.336e-021 2.340e-021 -20.632 -20.631 0.001 (0) [14C]O[18O] 1.746e-021 1.749e-021 -20.758 -20.757 0.001 (0) [14C]O3-2 1.198e-021 8.394e-022 -20.921 -21.076 -0.155 (0) CaH[14C]O2[18O]+ 8.501e-023 7.798e-023 -22.071 -22.108 -0.037 (0) CaH[14C][18O]O2+ 8.501e-023 7.798e-023 -22.071 -22.108 -0.037 (0) CaH[14C]O[18O]O+ 8.501e-023 7.798e-023 -22.071 -22.108 -0.037 (0) Ca[14C]O2[18O] 1.398e-023 1.400e-023 -22.854 -22.854 0.001 (0) H[14C]O[18O]2- 8.032e-024 7.348e-024 -23.095 -23.134 -0.039 (0) H[14C][18O]2O- 8.032e-024 7.348e-024 -23.095 -23.134 -0.039 (0) H[14C][18O]O[18O]- 8.032e-024 7.348e-024 -23.095 -23.134 -0.039 (0) [14C]O2[18O]-2 7.172e-024 5.024e-024 -23.144 -23.299 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.642 -69.642 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.644 -72.643 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -15.38 -18.24 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.27 -23.78 -1.50 [14C][18O]2 [14C]H4(g) -28.80 -31.66 -2.86 [14C]H4 [14C]O2(g) -16.91 -18.38 -1.47 [14C]O2 [14C]O[18O](g) -19.29 -21.08 -1.79 [14C]O[18O] [18O]2(g) -70.35 -72.64 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.44 -15.28 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.58 -9.88 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -15.37 -7.18 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -20.27 -12.58 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -13.43 -16.29 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.42 -12.57 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.35 -67.24 -2.89 O2 O[18O](g) -67.05 -69.94 -2.89 O[18O] ------------------ End of simulation. ------------------ -------------------------------------- Reading input data for simulation 103. -------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 102. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.8000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.95e-019 1.95e-019 3.90e-016 Ca[14C]O2[18O](s) 1.20e-021 1.20e-021 2.40e-018 Ca[14C]O[18O]2(s) 2.46e-024 2.46e-024 4.93e-021 Ca[14C][18O]3(s) 1.69e-027 6.86e-028 3.37e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9829 permil R(13C) 1.11646e-002 -1.3951 permil R(14C) 3.94025e-016 0.033509 pmc R(18O) H2O(l) 1.99521e-003 -4.9844 permil R(18O) OH- 1.92124e-003 -41.872 permil R(18O) H3O+ 2.04134e-003 18.024 permil R(13C) CO2(aq) 1.10847e-002 -8.5417 permil R(14C) CO2(aq) 3.88402e-016 0.033031 pmc R(18O) CO2(aq) 2.07917e-003 36.89 permil R(18O) HCO3- 1.99521e-003 -4.9844 permil R(13C) HCO3- 1.11811e-002 0.083868 permil R(14C) HCO3- 3.95189e-016 0.033608 pmc R(18O) CO3-2 1.99521e-003 -4.9844 permil R(13C) CO3-2 1.11651e-002 -1.3513 permil R(14C) CO3-2 3.94056e-016 0.033511 pmc R(13C) CH4(aq) 1.10847e-002 -8.5417 permil R(14C) CH4(aq) 3.88402e-016 0.033031 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.12033e-002 2.0647 permil R(14C) Calcite 3.96756e-016 0.033741 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6791e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -9.5479e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 2.301e-018 2.294e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.311 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.467e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 9.434e-017 CH4 9.434e-017 9.450e-017 -16.025 -16.025 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.258e-013 H2 3.129e-013 3.134e-013 -12.505 -12.504 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -67.375 -67.374 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.774 -69.773 0.001 (0) [13C](-4) 1.046e-018 [13C]H4 1.046e-018 1.047e-018 -17.981 -17.980 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 3.664e-032 [14C]H4 3.664e-032 3.670e-032 -31.436 -31.435 0.001 (0) [14C](4) 2.301e-018 H[14C]O3- 1.859e-018 1.701e-018 -17.731 -17.769 -0.039 (0) [14C]O2 3.868e-019 3.874e-019 -18.413 -18.412 0.001 (0) CaH[14C]O3+ 3.925e-020 3.601e-020 -19.406 -19.444 -0.037 (0) H[14C][18O]O2- 3.709e-021 3.393e-021 -20.431 -20.469 -0.039 (0) H[14C]O[18O]O- 3.709e-021 3.393e-021 -20.431 -20.469 -0.039 (0) H[14C]O2[18O]- 3.709e-021 3.393e-021 -20.431 -20.469 -0.039 (0) Ca[14C]O3 2.152e-021 2.155e-021 -20.667 -20.666 0.001 (0) [14C]O[18O] 1.608e-021 1.611e-021 -20.794 -20.793 0.001 (0) [14C]O3-2 1.104e-021 7.733e-022 -20.957 -21.112 -0.155 (0) CaH[14C]O2[18O]+ 7.831e-023 7.184e-023 -22.106 -22.144 -0.037 (0) CaH[14C][18O]O2+ 7.831e-023 7.184e-023 -22.106 -22.144 -0.037 (0) CaH[14C]O[18O]O+ 7.831e-023 7.184e-023 -22.106 -22.144 -0.037 (0) Ca[14C]O2[18O] 1.288e-023 1.290e-023 -22.890 -22.889 0.001 (0) H[14C][18O]2O- 7.399e-024 6.769e-024 -23.131 -23.169 -0.039 (0) H[14C][18O]O[18O]- 7.399e-024 6.769e-024 -23.131 -23.169 -0.039 (0) H[14C]O[18O]2- 7.399e-024 6.769e-024 -23.131 -23.169 -0.039 (0) [14C]O2[18O]-2 6.607e-024 4.628e-024 -23.180 -23.335 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.774 -69.773 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.775 -72.774 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -15.12 -17.98 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.31 -23.81 -1.50 [14C][18O]2 [14C]H4(g) -28.58 -31.44 -2.86 [14C]H4 [14C]O2(g) -16.94 -18.41 -1.47 [14C]O2 [14C]O[18O](g) -19.32 -21.11 -1.79 [14C]O[18O] [18O]2(g) -70.48 -72.77 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.47 -15.32 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.62 -9.92 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -15.41 -7.22 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -20.31 -12.62 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -13.16 -16.02 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.35 -12.50 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.48 -67.37 -2.89 O2 O[18O](g) -67.18 -70.07 -2.89 O[18O] ------------------ End of simulation. ------------------ -------------------------------------- Reading input data for simulation 104. -------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 103. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.8500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.80e-019 1.80e-019 3.59e-016 Ca[14C]O2[18O](s) 1.11e-021 1.11e-021 2.21e-018 Ca[14C]O[18O]2(s) 2.27e-024 2.27e-024 4.54e-021 Ca[14C][18O]3(s) 1.55e-027 5.53e-028 3.11e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9828 permil R(13C) 1.11646e-002 -1.3945 permil R(14C) 3.62987e-016 0.030869 pmc R(18O) H2O(l) 1.99521e-003 -4.9843 permil R(18O) OH- 1.92124e-003 -41.872 permil R(18O) H3O+ 2.04134e-003 18.024 permil R(13C) CO2(aq) 1.10847e-002 -8.5411 permil R(14C) CO2(aq) 3.57806e-016 0.030429 pmc R(18O) CO2(aq) 2.07917e-003 36.89 permil R(18O) HCO3- 1.99521e-003 -4.9843 permil R(13C) HCO3- 1.11811e-002 0.084434 permil R(14C) HCO3- 3.64059e-016 0.03096 pmc R(18O) CO3-2 1.99521e-003 -4.9843 permil R(13C) CO3-2 1.11651e-002 -1.3508 permil R(14C) CO3-2 3.63015e-016 0.030872 pmc R(13C) CH4(aq) 1.10847e-002 -8.5411 permil R(14C) CH4(aq) 3.57806e-016 0.030429 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.12033e-002 2.0653 permil R(14C) Calcite 3.65503e-016 0.031083 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6412e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 2.120e-018 2.114e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.337 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.471e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.525e-016 CH4 1.525e-016 1.528e-016 -15.817 -15.816 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 7.057e-013 H2 3.528e-013 3.534e-013 -12.452 -12.452 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -67.479 -67.478 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.878 -69.877 0.001 (0) [13C](-4) 1.691e-018 [13C]H4 1.691e-018 1.694e-018 -17.772 -17.771 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 5.458e-032 [14C]H4 5.458e-032 5.467e-032 -31.263 -31.262 0.001 (0) [14C](4) 2.120e-018 H[14C]O3- 1.712e-018 1.567e-018 -17.766 -17.805 -0.039 (0) [14C]O2 3.563e-019 3.569e-019 -18.448 -18.447 0.001 (0) CaH[14C]O3+ 3.616e-020 3.317e-020 -19.442 -19.479 -0.037 (0) H[14C][18O]O2- 3.416e-021 3.126e-021 -20.466 -20.505 -0.039 (0) H[14C]O[18O]O- 3.416e-021 3.126e-021 -20.466 -20.505 -0.039 (0) H[14C]O2[18O]- 3.416e-021 3.126e-021 -20.466 -20.505 -0.039 (0) Ca[14C]O3 1.982e-021 1.985e-021 -20.703 -20.702 0.001 (0) [14C]O[18O] 1.482e-021 1.484e-021 -20.829 -20.829 0.001 (0) [14C]O3-2 1.017e-021 7.124e-022 -20.993 -21.147 -0.155 (0) CaH[14C]O2[18O]+ 7.214e-023 6.618e-023 -22.142 -22.179 -0.037 (0) CaH[14C][18O]O2+ 7.214e-023 6.618e-023 -22.142 -22.179 -0.037 (0) CaH[14C]O[18O]O+ 7.214e-023 6.618e-023 -22.142 -22.179 -0.037 (0) Ca[14C]O2[18O] 1.186e-023 1.188e-023 -22.926 -22.925 0.001 (0) H[14C][18O]O[18O]- 6.816e-024 6.236e-024 -23.166 -23.205 -0.039 (0) H[14C]O[18O]2- 6.816e-024 6.236e-024 -23.166 -23.205 -0.039 (0) H[14C][18O]2O- 6.816e-024 6.236e-024 -23.166 -23.205 -0.039 (0) [14C]O2[18O]-2 6.086e-024 4.264e-024 -23.216 -23.370 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.878 -69.877 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.879 -72.878 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -14.91 -17.77 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.34 -23.85 -1.50 [14C][18O]2 [14C]H4(g) -28.40 -31.26 -2.86 [14C]H4 [14C]O2(g) -16.98 -18.45 -1.47 [14C]O2 [14C]O[18O](g) -19.36 -21.15 -1.79 [14C]O[18O] [18O]2(g) -70.59 -72.88 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.51 -15.35 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.66 -9.95 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -15.44 -7.25 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -20.34 -12.65 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -12.96 -15.82 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.30 -12.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.59 -67.48 -2.89 O2 O[18O](g) -67.29 -70.18 -2.89 O[18O] ------------------ End of simulation. ------------------ -------------------------------------- Reading input data for simulation 105. -------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 104. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.9000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.65e-019 1.65e-019 3.31e-016 Ca[14C]O2[18O](s) 1.02e-021 1.02e-021 2.04e-018 Ca[14C]O[18O]2(s) 2.09e-024 2.09e-024 4.18e-021 Ca[14C][18O]3(s) 1.43e-027 4.31e-028 2.86e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9826 permil R(13C) 1.11646e-002 -1.394 permil R(14C) 3.34394e-016 0.028438 pmc R(18O) H2O(l) 1.99521e-003 -4.9842 permil R(18O) OH- 1.92124e-003 -41.872 permil R(18O) H3O+ 2.04134e-003 18.024 permil R(13C) CO2(aq) 1.10847e-002 -8.5406 permil R(14C) CO2(aq) 3.29621e-016 0.028032 pmc R(18O) CO2(aq) 2.07917e-003 36.89 permil R(18O) HCO3- 1.99521e-003 -4.9842 permil R(13C) HCO3- 1.11811e-002 0.084955 permil R(14C) HCO3- 3.35381e-016 0.028522 pmc R(18O) CO3-2 1.99521e-003 -4.9842 permil R(13C) CO3-2 1.11651e-002 -1.3503 permil R(14C) CO3-2 3.34420e-016 0.02844 pmc R(13C) CH4(aq) 1.10847e-002 -8.5406 permil R(14C) CH4(aq) 3.29621e-016 0.028032 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.12033e-002 2.0658 permil R(14C) Calcite 3.36711e-016 0.028635 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6507e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 1.953e-018 1.947e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.322 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.460e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.155e-016 CH4 1.155e-016 1.157e-016 -15.938 -15.937 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.582e-013 H2 3.291e-013 3.297e-013 -12.483 -12.482 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -67.419 -67.418 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.818 -69.817 0.001 (0) [13C](-4) 1.280e-018 [13C]H4 1.280e-018 1.282e-018 -17.893 -17.892 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 3.806e-032 [14C]H4 3.806e-032 3.813e-032 -31.419 -31.419 0.001 (0) [14C](4) 1.953e-018 H[14C]O3- 1.577e-018 1.443e-018 -17.802 -17.841 -0.039 (0) [14C]O2 3.282e-019 3.288e-019 -18.484 -18.483 0.001 (0) CaH[14C]O3+ 3.331e-020 3.056e-020 -19.477 -19.515 -0.037 (0) H[14C][18O]O2- 3.147e-021 2.879e-021 -20.502 -20.541 -0.039 (0) H[14C]O[18O]O- 3.147e-021 2.879e-021 -20.502 -20.541 -0.039 (0) H[14C]O2[18O]- 3.147e-021 2.879e-021 -20.502 -20.541 -0.039 (0) Ca[14C]O3 1.826e-021 1.829e-021 -20.738 -20.738 0.001 (0) [14C]O[18O] 1.365e-021 1.367e-021 -20.865 -20.864 0.001 (0) [14C]O3-2 9.368e-022 6.562e-022 -21.028 -21.183 -0.155 (0) CaH[14C]O2[18O]+ 6.646e-023 6.097e-023 -22.177 -22.215 -0.037 (0) CaH[14C][18O]O2+ 6.646e-023 6.097e-023 -22.177 -22.215 -0.037 (0) CaH[14C]O[18O]O+ 6.646e-023 6.097e-023 -22.177 -22.215 -0.037 (0) Ca[14C]O2[18O] 1.093e-023 1.095e-023 -22.961 -22.961 0.001 (0) H[14C]O[18O]2- 6.280e-024 5.745e-024 -23.202 -23.241 -0.039 (0) H[14C][18O]2O- 6.280e-024 5.745e-024 -23.202 -23.241 -0.039 (0) H[14C][18O]O[18O]- 6.280e-024 5.745e-024 -23.202 -23.241 -0.039 (0) [14C]O2[18O]-2 5.607e-024 3.928e-024 -23.251 -23.406 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.818 -69.817 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.819 -72.818 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -15.03 -17.89 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.38 -23.88 -1.50 [14C][18O]2 [14C]H4(g) -28.56 -31.42 -2.86 [14C]H4 [14C]O2(g) -17.01 -18.48 -1.47 [14C]O2 [14C]O[18O](g) -19.40 -21.18 -1.79 [14C]O[18O] [18O]2(g) -70.53 -72.82 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.54 -15.39 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.69 -9.99 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -15.48 -7.29 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -20.38 -12.69 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -13.08 -15.94 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.33 -12.48 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.53 -67.42 -2.89 O2 O[18O](g) -67.23 -70.12 -2.89 O[18O] ------------------ End of simulation. ------------------ -------------------------------------- Reading input data for simulation 106. -------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 105. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4.9500e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.52e-019 1.52e-019 3.05e-016 Ca[14C]O2[18O](s) 9.39e-022 9.39e-022 1.88e-018 Ca[14C]O[18O]2(s) 1.93e-024 1.93e-024 3.85e-021 Ca[14C][18O]3(s) 1.32e-027 3.18e-028 2.64e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9825 permil R(13C) 1.11646e-002 -1.3935 permil R(14C) 3.08053e-016 0.026197 pmc R(18O) H2O(l) 1.99521e-003 -4.984 permil R(18O) OH- 1.92124e-003 -41.872 permil R(18O) H3O+ 2.04134e-003 18.024 permil R(13C) CO2(aq) 1.10847e-002 -8.5401 permil R(14C) CO2(aq) 3.03656e-016 0.025824 pmc R(18O) CO2(aq) 2.07917e-003 36.89 permil R(18O) HCO3- 1.99521e-003 -4.984 permil R(13C) HCO3- 1.11812e-002 0.085435 permil R(14C) HCO3- 3.08963e-016 0.026275 pmc R(18O) CO3-2 1.99521e-003 -4.984 permil R(13C) CO3-2 1.11651e-002 -1.3498 permil R(14C) CO3-2 3.08077e-016 0.026199 pmc R(13C) CH4(aq) 1.10847e-002 -8.5401 permil R(14C) CH4(aq) 3.03656e-016 0.025824 pmc R(18O) Calcite 2.05265e-003 23.663 permil R(13C) Calcite 1.12033e-002 2.0663 permil R(14C) Calcite 3.10188e-016 0.026379 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6537e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -1.8208e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 -1.199e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 1.799e-018 1.794e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.339 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.460e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.581e-016 CH4 1.581e-016 1.583e-016 -15.801 -15.800 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 7.120e-013 H2 3.560e-013 3.566e-013 -12.449 -12.448 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -67.487 -67.486 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.886 -69.885 0.001 (0) [13C](-4) 1.752e-018 [13C]H4 1.752e-018 1.755e-018 -17.756 -17.756 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 4.799e-032 [14C]H4 4.799e-032 4.807e-032 -31.319 -31.318 0.001 (0) [14C](4) 1.799e-018 H[14C]O3- 1.453e-018 1.329e-018 -17.838 -17.876 -0.039 (0) [14C]O2 3.024e-019 3.029e-019 -18.519 -18.519 0.001 (0) CaH[14C]O3+ 3.069e-020 2.815e-020 -19.513 -19.551 -0.037 (0) H[14C][18O]O2- 2.899e-021 2.653e-021 -20.538 -20.576 -0.039 (0) H[14C]O[18O]O- 2.899e-021 2.653e-021 -20.538 -20.576 -0.039 (0) H[14C]O2[18O]- 2.899e-021 2.653e-021 -20.538 -20.576 -0.039 (0) Ca[14C]O3 1.682e-021 1.685e-021 -20.774 -20.773 0.001 (0) [14C]O[18O] 1.257e-021 1.259e-021 -20.901 -20.900 0.001 (0) [14C]O3-2 8.630e-022 6.045e-022 -21.064 -21.219 -0.155 (0) CaH[14C]O2[18O]+ 6.123e-023 5.616e-023 -22.213 -22.251 -0.037 (0) CaH[14C][18O]O2+ 6.123e-023 5.616e-023 -22.213 -22.251 -0.037 (0) CaH[14C]O[18O]O+ 6.123e-023 5.616e-023 -22.213 -22.251 -0.037 (0) Ca[14C]O2[18O] 1.007e-023 1.009e-023 -22.997 -22.996 0.001 (0) H[14C][18O]2O- 5.785e-024 5.292e-024 -23.238 -23.276 -0.039 (0) H[14C][18O]O[18O]- 5.785e-024 5.292e-024 -23.238 -23.276 -0.039 (0) H[14C]O[18O]2- 5.785e-024 5.292e-024 -23.238 -23.276 -0.039 (0) [14C]O2[18O]-2 5.165e-024 3.619e-024 -23.287 -23.441 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.886 -69.885 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.887 -72.886 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -14.90 -17.76 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.42 -23.92 -1.50 [14C][18O]2 [14C]H4(g) -28.46 -31.32 -2.86 [14C]H4 [14C]O2(g) -17.05 -18.52 -1.47 [14C]O2 [14C]O[18O](g) -19.43 -21.22 -1.79 [14C]O[18O] [18O]2(g) -70.60 -72.89 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.58 -15.42 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.73 -10.02 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -15.52 -7.32 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -20.41 -12.72 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -12.94 -15.80 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.30 -12.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.59 -67.49 -2.89 O2 O[18O](g) -67.29 -70.19 -2.89 O[18O] ------------------ End of simulation. ------------------ -------------------------------------- Reading input data for simulation 107. -------------------------------------- USE solution 1 USE solid_solution 1 USE reaction 1 SAVE solution 1 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 106. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 5.0000e-002 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.00e-004 Calcite 4.91e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 Ca[14C]O3(s) 1.40e-019 1.40e-019 2.81e-016 Ca[14C]O2[18O](s) 8.65e-022 8.65e-022 1.73e-018 Ca[14C]O[18O]2(s) 1.78e-024 1.77e-024 3.55e-021 Ca[14C][18O]3(s) 1.21e-027 2.14e-028 2.43e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9824 permil R(13C) 1.11646e-002 -1.3931 permil R(14C) 2.83787e-016 0.024134 pmc R(18O) H2O(l) 1.99521e-003 -4.9839 permil R(18O) OH- 1.92124e-003 -41.871 permil R(18O) H3O+ 2.04134e-003 18.024 permil R(13C) CO2(aq) 1.10847e-002 -8.5397 permil R(14C) CO2(aq) 2.79736e-016 0.023789 pmc R(18O) CO2(aq) 2.07917e-003 36.89 permil R(18O) HCO3- 1.99521e-003 -4.9839 permil R(13C) HCO3- 1.11812e-002 0.085877 permil R(14C) HCO3- 2.84625e-016 0.024205 pmc R(18O) CO3-2 1.99521e-003 -4.9839 permil R(13C) CO3-2 1.11651e-002 -1.3493 permil R(14C) CO3-2 2.83809e-016 0.024136 pmc R(13C) CH4(aq) 1.10847e-002 -8.5397 permil R(14C) CH4(aq) 2.79736e-016 0.023789 pmc R(18O) Calcite 2.05265e-003 23.663 permil R(13C) Calcite 1.12033e-002 2.0667 permil R(14C) Calcite 2.85754e-016 0.024301 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.5535e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6206e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 6.4393e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.520e-005 6.501e-005 [14C] 1.657e-018 1.652e-018 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.352 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.471e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 2.003e-016 CH4 2.003e-016 2.006e-016 -15.698 -15.698 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 7.554e-013 H2 3.777e-013 3.783e-013 -12.423 -12.422 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -67.538 -67.537 0.001 (0) O[18O] 0.000e+000 0.000e+000 -69.937 -69.936 0.001 (0) [13C](-4) 2.220e-018 [13C]H4 2.220e-018 2.224e-018 -17.654 -17.653 0.001 (0) [13C](4) 6.520e-005 H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) [14C](-4) 5.603e-032 [14C]H4 5.603e-032 5.612e-032 -31.252 -31.251 0.001 (0) [14C](4) 1.657e-018 H[14C]O3- 1.339e-018 1.225e-018 -17.873 -17.912 -0.039 (0) [14C]O2 2.786e-019 2.790e-019 -18.555 -18.554 0.001 (0) CaH[14C]O3+ 2.827e-020 2.593e-020 -19.549 -19.586 -0.037 (0) H[14C][18O]O2- 2.671e-021 2.444e-021 -20.573 -20.612 -0.039 (0) H[14C]O[18O]O- 2.671e-021 2.444e-021 -20.573 -20.612 -0.039 (0) H[14C]O2[18O]- 2.671e-021 2.444e-021 -20.573 -20.612 -0.039 (0) Ca[14C]O3 1.550e-021 1.552e-021 -20.810 -20.809 0.001 (0) [14C]O[18O] 1.158e-021 1.160e-021 -20.936 -20.935 0.001 (0) [14C]O3-2 7.950e-022 5.569e-022 -21.100 -21.254 -0.155 (0) CaH[14C]O2[18O]+ 5.640e-023 5.174e-023 -22.249 -22.286 -0.037 (0) CaH[14C][18O]O2+ 5.640e-023 5.174e-023 -22.249 -22.286 -0.037 (0) CaH[14C]O[18O]O+ 5.640e-023 5.174e-023 -22.249 -22.286 -0.037 (0) Ca[14C]O2[18O] 9.276e-024 9.291e-024 -23.033 -23.032 0.001 (0) H[14C][18O]O[18O]- 5.329e-024 4.876e-024 -23.273 -23.312 -0.039 (0) H[14C]O[18O]2- 5.329e-024 4.876e-024 -23.273 -23.312 -0.039 (0) H[14C][18O]2O- 5.329e-024 4.876e-024 -23.273 -23.312 -0.039 (0) [14C]O2[18O]-2 4.758e-024 3.334e-024 -23.323 -23.477 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.937 -69.936 0.001 (0) [18O]2 0.000e+000 0.000e+000 -72.938 -72.938 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -14.79 -17.65 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.45 -23.95 -1.50 [14C][18O]2 [14C]H4(g) -28.39 -31.25 -2.86 [14C]H4 [14C]O2(g) -17.09 -18.55 -1.47 [14C]O2 [14C]O[18O](g) -19.47 -21.25 -1.79 [14C]O[18O] [18O]2(g) -70.65 -72.94 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.61 -15.46 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -17.76 -10.06 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -15.55 -7.36 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -20.45 -12.76 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -12.84 -15.70 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.27 -12.42 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.65 -67.54 -2.89 O2 O[18O](g) -67.35 -70.24 -2.89 O[18O] ------------------ End of simulation. ------------------ -------------------------------------- Reading input data for simulation 108. -------------------------------------- END ------------------ End of simulation. ------------------ -------------------------------------- Reading input data for simulation 109. -------------------------------------- USER_GRAPH 1 Oxygen-18 -headings Closed--Dissolved Closed--Calcite -start 10 PUT(GET(1) + 1, 1) 20 PLOT_XY RXN*GET(1),ISO("R(18O)"), color=Blue, line_w=0, symbol=Circle 30 PLOT_XY RXN*GET(1),ISO("R(18O)_Calcite"), color=Black, line_w=0, symbol=Circle -end END ------------------ End of simulation. ------------------ -------------------------------------- Reading input data for simulation 110. -------------------------------------- USER_GRAPH 2 Carbon-13 -headings Closed--Dissolved Closed--Calcite -start 10 PLOT_XY RXN*GET(1),ISO("R(13C)"), color=Blue, line_w=2, symbol=None 20 PLOT_XY RXN*GET(1),ISO("R(13C)_Calcite"), color=Black, line_w=2, symbol=None -end END ------------------ End of simulation. ------------------ -------------------------------------- Reading input data for simulation 111. -------------------------------------- USER_GRAPH 3 Carbon-14 -headings Closed--Dissolved Closed--Calcite -start 10 PLOT_XY RXN*GET(1),ISO("R(14C)"), color=Blue, line_w=2, symbol=None 20 PLOT_XY RXN*GET(1),ISO("R(14C)_Calcite"), color=Black, line_w=2, symbol=None -end END ------------------ End of simulation. ------------------ -------------------------------------- Reading input data for simulation 112. -------------------------------------- USER_PRINT 10 PRINT "Calcite added: ", GET(1), GET(1)*0.0005, RXN SOLUTION 1 pH 5 charge pe 10 C 2 CO2(g) -1.0 [13C] -25 # permil [14C] 100 # pmc [18O] -5 # permil END ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. ----------------------------------User print----------------------------------- Calcite added: 0 0 0 -----------------------------------Isotopes------------------------------------ Isotope Molality Moles Ratio Units C 3.40658e-003 3.40658e-003 [13C] 3.71341e-005 3.71341e-005 -2.50000e+001 permil [14C] 4.04942e-015 4.04942e-015 1.00000e+002 pmc O 5.54026e+001 5.54026e+001 [18O] 1.10538e-001 1.10538e-001 -5.00000e+000 permil -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.444e-003 3.444e-003 Equilibrium with CO2(g) ----------------------------Description of solution---------------------------- pH = 4.410 Charge balance pe = 10.000 Activity of water = 1.000 Ionic strength = 3.919e-005 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.366e-018 Total CO2 (mol/kg) = 3.444e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.366e-018 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 7 Total H = 1.110126e+002 Total O = 5.540264e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 3.919e-005 3.891e-005 -4.407 -4.410 -0.003 (0) OH- 2.592e-010 2.573e-010 -9.586 -9.590 -0.003 (0) H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -93.357 -93.357 0.000 (0) C(4) 3.444e-003 CO2 3.405e-003 3.405e-003 -2.468 -2.468 0.000 (0) HCO3- 3.919e-005 3.890e-005 -4.407 -4.410 -0.003 (0) H(0) 2.144e-032 H2 1.072e-032 1.072e-032 -31.970 -31.970 0.000 (0) O(0) 7.256e-029 O2 3.628e-029 3.628e-029 -28.440 -28.440 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) CH4(g) -90.50 -93.36 -2.86 CH4 CO2(g) -1.00 -2.47 -1.47 CO2 H2(g) -28.82 -31.97 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O O2(g) -25.55 -28.44 -2.89 O2 ------------------ End of simulation. ------------------ -------------------------------------- Reading input data for simulation 113. -------------------------------------- INCREMENTAL_REACTIONS true REACTION 1 Calcite 9.8283e-001 Ca[13C]O3(s) 1.1011e-002 CaCO2[18O](s) 6.0825e-003 Ca[13C]O2[18O](s) 6.8147e-005 CaCO[18O]2(s) 1.2548e-005 Ca[13C]O[18O]2(s) 1.4058e-007 CaC[18O]3(s) 8.6284e-009 Ca[13C][18O]3(s) 9.6671e-011 0.05 mole in 100 steps RUN_CELLS -cells 1 END -------------------------- Beginning of run as cells. -------------------------- ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 1 5.0000e-004 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 0.00e+000 Calcite 0.00e+000 0.00e+000 0.00e+000 CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9991 permil R(13C) 1.09391e-002 -21.569 permil R(14C) 1.03804e-012 88.277 pmc R(18O) H2O(l) 1.99517e-003 -5.0035 permil R(18O) OH- 1.92120e-003 -41.89 permil R(18O) H3O+ 2.04130e-003 18.004 permil R(13C) CO2(aq) 1.09149e-002 -23.725 permil R(14C) CO2(aq) 1.03345e-012 87.887 pmc R(18O) CO2(aq) 2.07913e-003 36.87 permil R(18O) HCO3- 1.99517e-003 -5.0035 permil R(13C) HCO3- 1.10099e-002 -15.232 permil R(14C) HCO3- 1.05151e-012 89.423 pmc R(18O) CO3-2 1.99517e-003 -5.0035 permil R(13C) CO3-2 1.09941e-002 -16.645 permil R(14C) CO3-2 1.04849e-012 89.166 pmc R(13C) CH4(aq) 1.09149e-002 -23.725 permil R(14C) CH4(aq) 1.03345e-012 87.887 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 3.1086e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 1.9633e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-012 0 -----------------------------Solution composition------------------------------ Elements Molality Moles C 3.912e-003 3.901e-003 Ca 5.014e-004 5.000e-004 [13C] 4.280e-005 4.267e-005 [14C] 4.061e-015 4.049e-015 [18O] 1.109e-001 1.105e-001 ----------------------------Description of solution---------------------------- pH = 5.863 Charge balance pe = 0.245 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 1.495e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 1.003e-003 Total CO2 (mol/kg) = 3.912e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.462e-016 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.110126e+002 Total O = 5.540414e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.426e-006 1.369e-006 -5.846 -5.863 -0.018 (0) OH- 7.606e-009 7.282e-009 -8.119 -8.138 -0.019 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 9.958e-028 CH4 9.958e-028 9.961e-028 -27.002 -27.002 0.000 (0) C(4) 3.912e-003 CO2 2.907e-003 2.908e-003 -2.537 -2.536 0.000 (0) HCO3- 9.821e-004 9.406e-004 -3.008 -3.027 -0.019 (0) CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 (0) CaHCO3+ 5.241e-006 5.023e-006 -5.281 -5.299 -0.018 (0) HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) CO3-2 3.822e-008 3.216e-008 -7.418 -7.493 -0.075 (0) CaCO3 2.260e-008 2.261e-008 -7.646 -7.646 0.000 (0) C[18O]2 1.257e-008 1.257e-008 -7.901 -7.901 0.000 (0) CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) Ca 5.014e-004 Ca+2 4.961e-004 4.184e-004 -3.304 -3.378 -0.074 (0) CaHCO3+ 5.241e-006 5.023e-006 -5.281 -5.299 -0.018 (0) CaH[13C]O3+ 5.770e-008 5.530e-008 -7.239 -7.257 -0.018 (0) CaCO3 2.260e-008 2.261e-008 -7.646 -7.646 0.000 (0) CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) H(0) 8.641e-016 H2 4.321e-016 4.322e-016 -15.364 -15.364 0.000 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -61.653 -61.653 0.000 (0) O[18O] 0.000e+000 0.000e+000 -64.052 -64.052 0.000 (0) [13C](-4) 1.087e-029 [13C]H4 1.087e-029 1.087e-029 -28.964 -28.964 0.000 (0) [13C](4) 4.280e-005 [13C]O2 3.173e-005 3.174e-005 -4.499 -4.498 0.000 (0) H[13C]O3- 1.081e-005 1.036e-005 -4.966 -4.985 -0.019 (0) [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 (0) CaH[13C]O3+ 5.770e-008 5.530e-008 -7.239 -7.257 -0.018 (0) H[13C]O[18O]O- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) H[13C]O2[18O]- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) H[13C][18O]O2- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) [13C]O3-2 4.202e-010 3.535e-010 -9.377 -9.452 -0.075 (0) Ca[13C]O3 2.484e-010 2.485e-010 -9.605 -9.605 0.000 (0) [13C][18O]2 1.372e-010 1.372e-010 -9.863 -9.863 0.000 (0) CaH[13C]O2[18O]+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) CaH[13C]O[18O]O+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) CaH[13C][18O]O2+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) H[13C][18O]2O- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) H[13C][18O]O[18O]- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) H[13C]O[18O]2- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) [14C](-4) 1.029e-039 [14C]H4 1.029e-039 1.029e-039 -38.988 -38.987 0.000 (0) [14C](4) 4.061e-015 [14C]O2 3.004e-015 3.005e-015 -14.522 -14.522 0.000 (0) H[14C]O3- 1.033e-015 9.890e-016 -14.986 -15.005 -0.019 (0) [14C]O[18O] 1.249e-017 1.250e-017 -16.903 -16.903 0.000 (0) CaH[14C]O3+ 5.511e-018 5.281e-018 -17.259 -17.277 -0.018 (0) H[14C][18O]O2- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) H[14C]O[18O]O- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) H[14C]O2[18O]- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) [14C]O3-2 4.008e-020 3.372e-020 -19.397 -19.472 -0.075 (0) Ca[14C]O3 2.369e-020 2.370e-020 -19.625 -19.625 0.000 (0) [14C][18O]2 1.299e-020 1.299e-020 -19.887 -19.886 0.000 (0) CaH[14C]O2[18O]+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) CaH[14C][18O]O2+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) CaH[14C]O[18O]O+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) H[14C]O[18O]2- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) H[14C][18O]O[18O]- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) H[14C][18O]2O- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 (0) HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -64.052 -64.052 0.000 (0) [18O]2 0.000e+000 0.000e+000 -67.053 -67.053 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.40 -9.90 -1.50 [13C][18O]2 [13C]H4(g) -26.10 -28.96 -2.86 [13C]H4 [13C]O2(g) -3.03 -4.50 -1.47 [13C]O2 [13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O] [14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2 [14C]H4(g) -36.13 -38.99 -2.86 [14C]H4 [14C]O2(g) -13.05 -14.52 -1.47 [14C]O2 [14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O] [18O]2(g) -64.76 -67.05 -2.29 [18O]2 C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2 Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -6.56 1.15 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -4.35 3.85 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -9.25 -1.55 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.43 -14.28 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.58 -8.88 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -14.37 -6.18 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -10.45 -2.29 8.16 CaC[18O]3 CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O] CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2 Calcite -2.39 -10.87 -8.48 CaCO3 CH4(g) -24.14 -27.00 -2.86 CH4 CO2(g) -1.07 -2.54 -1.47 CO2 CO[18O](g) -3.45 -5.24 -1.79 CO[18O] H2(g) -12.21 -15.36 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -58.76 -61.65 -2.89 O2 O[18O](g) -61.46 -64.35 -2.89 O[18O] Reaction step 2. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 2 1.0000e-003 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 0.00e+000 Calcite 0.00e+000 0.00e+000 0.00e+000 CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9982 permil R(13C) 1.09688e-002 -18.909 permil R(14C) 9.21264e-013 78.346 pmc R(18O) H2O(l) 1.99517e-003 -5.0019 permil R(18O) OH- 1.92120e-003 -41.889 permil R(18O) H3O+ 2.04131e-003 18.006 permil R(18O) O2(aq) 1.99517e-003 -5.0019 permil R(13C) CO2(aq) 1.09260e-002 -22.736 permil R(14C) CO2(aq) 9.14074e-013 77.735 pmc R(18O) CO2(aq) 2.07914e-003 36.872 permil R(18O) HCO3- 1.99517e-003 -5.0019 permil R(13C) HCO3- 1.10211e-002 -14.234 permil R(14C) HCO3- 9.30048e-013 79.093 pmc R(18O) CO3-2 1.99517e-003 -5.0019 permil R(13C) CO3-2 1.10052e-002 -15.648 permil R(14C) CO3-2 9.27381e-013 78.866 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2402e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -2.0765e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -----------------------------Solution composition------------------------------ Elements Molality Moles C 4.408e-003 4.396e-003 Ca 1.003e-003 1.000e-003 [13C] 4.835e-005 4.821e-005 [14C] 4.061e-015 4.049e-015 [18O] 1.109e-001 1.105e-001 ----------------------------Description of solution---------------------------- pH = 6.235 Charge balance pe = 11.683 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 2.970e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 2.006e-003 Total CO2 (mol/kg) = 4.408e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.408e-016 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.110126e+002 Total O = 5.540564e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 6.146e-007 5.816e-007 -6.211 -6.235 -0.024 (0) OH- 1.821e-008 1.714e-008 -7.740 -7.766 -0.026 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -121.566 -121.565 0.000 (0) C(4) 4.408e-003 CO2 2.414e-003 2.416e-003 -2.617 -2.617 0.000 (0) HCO3- 1.953e-003 1.840e-003 -2.709 -2.735 -0.026 (0) CaHCO3+ 1.936e-005 1.827e-005 -4.713 -4.738 -0.025 (0) CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 (0) HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) CaCO3 1.934e-007 1.935e-007 -6.714 -6.713 0.000 (0) CO3-2 1.880e-007 1.481e-007 -6.726 -6.830 -0.104 (0) CaHCO2[18O]+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) CaHC[18O]O2+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) CaHCO[18O]O+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) C[18O]2 1.044e-008 1.044e-008 -7.981 -7.981 0.000 (0) HCO[18O]2- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) HC[18O]O[18O]- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) HC[18O]2O- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) Ca 1.003e-003 Ca+2 9.830e-004 7.781e-004 -3.007 -3.109 -0.102 (0) CaHCO3+ 1.936e-005 1.827e-005 -4.713 -4.738 -0.025 (0) CaH[13C]O3+ 2.134e-007 2.013e-007 -6.671 -6.696 -0.025 (0) CaCO3 1.934e-007 1.935e-007 -6.714 -6.713 0.000 (0) CaHCO2[18O]+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) CaHC[18O]O2+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) CaHCO[18O]O+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) Ca[13C]O3 2.128e-009 2.130e-009 -8.672 -8.672 0.000 (0) CaCO2[18O] 1.158e-009 1.158e-009 -8.936 -8.936 0.000 (0) H(0) 2.068e-039 H2 1.034e-039 1.035e-039 -38.985 -38.985 0.000 (0) O(0) 7.779e-015 O2 3.874e-015 3.877e-015 -14.412 -14.412 0.000 (0) O[18O] 1.546e-017 1.547e-017 -16.811 -16.811 0.000 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -123.527 -123.527 0.000 (0) [13C](4) 4.835e-005 [13C]O2 2.638e-005 2.639e-005 -4.579 -4.578 0.000 (0) H[13C]O3- 2.152e-005 2.027e-005 -4.667 -4.693 -0.026 (0) CaH[13C]O3+ 2.134e-007 2.013e-007 -6.671 -6.696 -0.025 (0) [13C]O[18O] 1.097e-007 1.098e-007 -6.960 -6.960 0.000 (0) H[13C]O2[18O]- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) H[13C][18O]O2- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) H[13C]O[18O]O- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) Ca[13C]O3 2.128e-009 2.130e-009 -8.672 -8.672 0.000 (0) [13C]O3-2 2.069e-009 1.629e-009 -8.684 -8.788 -0.104 (0) CaH[13C]O2[18O]+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) CaH[13C]O[18O]O+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) CaH[13C][18O]O2+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) [13C][18O]2 1.140e-010 1.141e-010 -9.943 -9.943 0.000 (0) H[13C][18O]2O- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) H[13C][18O]O[18O]- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) H[13C]O[18O]2- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -133.605 -133.604 0.000 (0) [14C](4) 4.061e-015 [14C]O2 2.207e-015 2.208e-015 -14.656 -14.656 0.000 (0) H[14C]O3- 1.816e-015 1.711e-015 -14.741 -14.767 -0.026 (0) CaH[14C]O3+ 1.801e-017 1.699e-017 -16.745 -16.770 -0.025 (0) [14C]O[18O] 9.176e-018 9.182e-018 -17.037 -17.037 0.000 (0) H[14C]O[18O]O- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) H[14C]O2[18O]- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) H[14C][18O]O2- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) Ca[14C]O3 1.794e-019 1.795e-019 -18.746 -18.746 0.000 (0) [14C]O3-2 1.743e-019 1.373e-019 -18.759 -18.862 -0.104 (0) CaH[14C]O[18O]O+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) CaH[14C]O2[18O]+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) CaH[14C][18O]O2+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) [14C][18O]2 9.539e-021 9.545e-021 -20.021 -20.020 0.000 (0) H[14C][18O]O[18O]- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) H[14C][18O]2O- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) H[14C]O[18O]2- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 (0) HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) [18O](0) 1.549e-017 O[18O] 1.546e-017 1.547e-017 -16.811 -16.811 0.000 (0) [18O]2 1.542e-020 1.543e-020 -19.812 -19.812 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.48 -9.98 -1.50 [13C][18O]2 [13C]H4(g) -120.67 -123.53 -2.86 [13C]H4 [13C]O2(g) -3.11 -4.58 -1.47 [13C]O2 [13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O] [14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2 [14C]H4(g) -130.74 -133.60 -2.86 [14C]H4 [14C]O2(g) -13.19 -14.66 -1.47 [14C]O2 [14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O] [18O]2(g) -17.52 -19.81 -2.29 [18O]2 C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2 Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -5.63 2.08 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -3.42 4.78 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -8.31 -0.62 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.55 -13.40 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.70 -8.00 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.49 -5.30 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.39 -10.70 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -9.52 -1.36 8.16 CaC[18O]3 CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O] CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2 Calcite -1.46 -9.94 -8.48 CaCO3 CH4(g) -118.71 -121.57 -2.86 CH4 CO2(g) -1.15 -2.62 -1.47 CO2 CO[18O](g) -3.53 -5.32 -1.79 CO[18O] H2(g) -35.84 -38.99 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.52 -14.41 -2.89 O2 O[18O](g) -14.22 -17.11 -2.89 O[18O] Reaction step 3. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 3 1.5000e-003 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 0.00e+000 Calcite 0.00e+000 0.00e+000 0.00e+000 CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9973 permil R(13C) 1.09925e-002 -16.788 permil R(14C) 8.28108e-013 70.424 pmc R(18O) H2O(l) 1.99517e-003 -5.0002 permil R(18O) OH- 1.92121e-003 -41.887 permil R(18O) H3O+ 2.04131e-003 18.007 permil R(18O) O2(aq) 1.99517e-003 -5.0002 permil R(13C) CO2(aq) 1.09348e-002 -21.949 permil R(14C) CO2(aq) 8.19422e-013 69.685 pmc R(18O) CO2(aq) 2.07914e-003 36.873 permil R(18O) HCO3- 1.99517e-003 -5.0002 permil R(13C) HCO3- 1.10299e-002 -13.44 permil R(14C) HCO3- 8.33742e-013 70.903 pmc R(18O) CO3-2 1.99517e-003 -5.0002 permil R(13C) CO3-2 1.10141e-002 -14.856 permil R(14C) CO3-2 8.31350e-013 70.7 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2421e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -2.095e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -----------------------------Solution composition------------------------------ Elements Molality Moles C 4.904e-003 4.890e-003 Ca 1.504e-003 1.500e-003 [13C] 5.391e-005 5.375e-005 [14C] 4.061e-015 4.049e-015 [18O] 1.109e-001 1.105e-001 ----------------------------Description of solution---------------------------- pH = 6.503 Charge balance pe = 11.488 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 4.428e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 3.009e-003 Total CO2 (mol/kg) = 4.904e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.496e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 6 Total H = 1.110126e+002 Total O = 5.540714e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 3.351e-007 3.139e-007 -6.475 -6.503 -0.028 (0) OH- 3.415e-008 3.176e-008 -7.467 -7.498 -0.032 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.246 -122.246 0.000 (0) C(4) 4.904e-003 HCO3- 2.915e-003 2.713e-003 -2.535 -2.567 -0.031 (0) CO2 1.921e-003 1.923e-003 -2.716 -2.716 0.000 (0) CaHCO3+ 4.102e-005 3.825e-005 -4.387 -4.417 -0.030 (0) CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 (0) HCO2[18O]- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) HC[18O]O2- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) HCO[18O]O- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) CaCO3 7.501e-007 7.509e-007 -6.125 -6.124 0.000 (0) CO3-2 5.390e-007 4.046e-007 -6.268 -6.393 -0.125 (0) CaHCO2[18O]+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) CaHCO[18O]O+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) CaHC[18O]O2+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) HC[18O]2O- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) HCO[18O]2- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) HC[18O]O[18O]- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) C[18O]2 8.305e-009 8.314e-009 -8.081 -8.080 0.000 (0) Ca 1.504e-003 Ca+2 1.462e-003 1.105e-003 -2.835 -2.957 -0.122 (0) CaHCO3+ 4.102e-005 3.825e-005 -4.387 -4.417 -0.030 (0) CaCO3 7.501e-007 7.509e-007 -6.125 -6.124 0.000 (0) CaH[13C]O3+ 4.525e-007 4.219e-007 -6.344 -6.375 -0.030 (0) CaHCO2[18O]+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) CaHC[18O]O2+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) CaHCO[18O]O+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) Ca[13C]O3 8.262e-009 8.270e-009 -8.083 -8.082 0.000 (0) CaCO2[18O] 4.490e-009 4.494e-009 -8.348 -8.347 0.000 (0) H(0) 1.479e-039 H2 7.397e-040 7.405e-040 -39.131 -39.131 0.000 (0) O(0) 1.519e-014 O2 7.565e-015 7.573e-015 -14.121 -14.121 0.000 (0) O[18O] 3.019e-017 3.022e-017 -16.520 -16.520 0.000 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.208 -124.207 0.000 (0) [13C](4) 5.391e-005 H[13C]O3- 3.215e-005 2.993e-005 -4.493 -4.524 -0.031 (0) [13C]O2 2.101e-005 2.103e-005 -4.678 -4.677 0.000 (0) CaH[13C]O3+ 4.525e-007 4.219e-007 -6.344 -6.375 -0.030 (0) [13C]O[18O] 8.736e-008 8.745e-008 -7.059 -7.058 0.000 (0) H[13C]O2[18O]- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) H[13C][18O]O2- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) H[13C]O[18O]O- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) Ca[13C]O3 8.262e-009 8.270e-009 -8.083 -8.082 0.000 (0) [13C]O3-2 5.937e-009 4.456e-009 -8.226 -8.351 -0.125 (0) CaH[13C]O[18O]O+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) CaH[13C][18O]O2+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) CaH[13C]O2[18O]+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) H[13C]O[18O]2- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) H[13C][18O]2O- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) H[13C][18O]O[18O]- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) [13C][18O]2 9.082e-011 9.091e-011 -10.042 -10.041 0.000 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -134.333 -134.332 0.000 (0) [14C](4) 4.061e-015 H[14C]O3- 2.430e-015 2.262e-015 -14.614 -14.645 -0.031 (0) [14C]O2 1.574e-015 1.576e-015 -14.803 -14.802 0.000 (0) CaH[14C]O3+ 3.420e-017 3.189e-017 -16.466 -16.496 -0.030 (0) [14C]O[18O] 6.547e-018 6.553e-018 -17.184 -17.184 0.000 (0) H[14C]O[18O]O- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) H[14C]O2[18O]- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) H[14C][18O]O2- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) Ca[14C]O3 6.236e-019 6.242e-019 -18.205 -18.205 0.000 (0) [14C]O3-2 4.481e-019 3.364e-019 -18.349 -18.473 -0.125 (0) CaH[14C]O2[18O]+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) CaH[14C][18O]O2+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) CaH[14C]O[18O]O+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) H[14C]O[18O]2- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) H[14C][18O]O[18O]- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) H[14C][18O]2O- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) [14C][18O]2 6.806e-021 6.813e-021 -20.167 -20.167 0.000 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 (0) HC[18O]O2- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) HCO[18O]O- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) HCO2[18O]- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) [18O](0) 3.025e-017 O[18O] 3.019e-017 3.022e-017 -16.520 -16.520 0.000 (0) [18O]2 3.012e-020 3.015e-020 -19.521 -19.521 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.57 -10.08 -1.50 [13C][18O]2 [13C]H4(g) -121.35 -124.21 -2.86 [13C]H4 [13C]O2(g) -3.21 -4.68 -1.47 [13C]O2 [13C]O[18O](g) -5.59 -7.38 -1.79 [13C]O[18O] [14C][18O]2(g) -18.70 -20.20 -1.50 [14C][18O]2 [14C]H4(g) -131.47 -134.33 -2.86 [14C]H4 [14C]O2(g) -13.33 -14.80 -1.47 [14C]O2 [14C]O[18O](g) -15.72 -17.50 -1.79 [14C]O[18O] [18O]2(g) -17.23 -19.52 -2.29 [18O]2 C[18O]2(g) -6.61 -8.12 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.89 -2.73 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -5.04 2.67 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -2.83 5.37 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -7.72 -0.03 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.93 -0.77 8.16 CaC[18O]3 CaCO2[18O](s) -3.08 4.63 7.71 CaCO2[18O] CaCO[18O]2(s) -5.77 1.93 7.70 CaCO[18O]2 Calcite -0.87 -9.35 -8.48 CaCO3 CH4(g) -119.39 -122.25 -2.86 CH4 CO2(g) -1.25 -2.72 -1.47 CO2 CO[18O](g) -3.63 -5.42 -1.79 CO[18O] H2(g) -35.98 -39.13 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.23 -14.12 -2.89 O2 O[18O](g) -13.93 -16.82 -2.89 O[18O] Reaction step 4. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 4 2.0000e-003 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 0.00e+000 Calcite 0.00e+000 0.00e+000 0.00e+000 CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9963 permil R(13C) 1.10119e-002 -15.056 permil R(14C) 7.52061e-013 63.957 pmc R(18O) H2O(l) 1.99518e-003 -4.9985 permil R(18O) OH- 1.92121e-003 -41.886 permil R(18O) H3O+ 2.04131e-003 18.009 permil R(18O) O2(aq) 1.99518e-003 -4.9985 permil R(13C) CO2(aq) 1.09420e-002 -21.306 permil R(14C) CO2(aq) 7.42536e-013 63.147 pmc R(18O) CO2(aq) 2.07914e-003 36.875 permil R(18O) HCO3- 1.99518e-003 -4.9985 permil R(13C) HCO3- 1.10372e-002 -12.791 permil R(14C) HCO3- 7.55512e-013 64.25 pmc R(18O) CO3-2 1.99518e-003 -4.9985 permil R(13C) CO3-2 1.10214e-002 -14.208 permil R(14C) CO3-2 7.53345e-013 64.066 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2439e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7115e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.400e-003 5.384e-003 Ca 2.006e-003 2.000e-003 [13C] 5.947e-005 5.929e-005 [14C] 4.061e-015 4.049e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance pe = 11.260 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 5.871e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.012e-003 Total CO2 (mol/kg) = 5.400e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.025e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 6 Total H = 1.110126e+002 Total O = 5.540863e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.914e-007 1.778e-007 -6.718 -6.750 -0.032 (0) OH- 6.090e-008 5.607e-008 -7.215 -7.251 -0.036 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.525 -122.525 0.001 (0) C(4) 5.400e-003 HCO3- 3.868e-003 3.565e-003 -2.413 -2.448 -0.035 (0) CO2 1.430e-003 1.432e-003 -2.845 -2.844 0.001 (0) CaHCO3+ 6.931e-005 6.403e-005 -4.159 -4.194 -0.034 (0) HCO2[18O]- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) HC[18O]O2- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) HCO[18O]O- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 (0) CaCO3 2.216e-006 2.219e-006 -5.654 -5.654 0.001 (0) CO3-2 1.300e-006 9.385e-007 -5.886 -6.028 -0.142 (0) CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) HC[18O]2O- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) HCO[18O]2- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) HC[18O]O[18O]- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) CaCO2[18O] 1.326e-008 1.328e-008 -7.877 -7.877 0.001 (0) CO2[18O]-2 7.783e-009 5.618e-009 -8.109 -8.250 -0.142 (0) C[18O]2 6.180e-009 6.189e-009 -8.209 -8.208 0.001 (0) Ca 2.006e-003 Ca+2 1.933e-003 1.407e-003 -2.714 -2.852 -0.138 (0) CaHCO3+ 6.931e-005 6.403e-005 -4.159 -4.194 -0.034 (0) CaCO3 2.216e-006 2.219e-006 -5.654 -5.654 0.001 (0) CaH[13C]O3+ 7.650e-007 7.067e-007 -6.116 -6.151 -0.034 (0) CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) Ca[13C]O3 2.442e-008 2.445e-008 -7.612 -7.612 0.001 (0) CaCO2[18O] 1.326e-008 1.328e-008 -7.877 -7.877 0.001 (0) H(0) 1.356e-039 H2 6.781e-040 6.790e-040 -39.169 -39.168 0.001 (0) O(0) 1.806e-014 O2 8.993e-015 9.005e-015 -14.046 -14.046 0.001 (0) O[18O] 3.589e-017 3.593e-017 -16.445 -16.444 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.486 -124.486 0.001 (0) [13C](4) 5.947e-005 H[13C]O3- 4.269e-005 3.935e-005 -4.370 -4.405 -0.035 (0) [13C]O2 1.564e-005 1.566e-005 -4.806 -4.805 0.001 (0) CaH[13C]O3+ 7.650e-007 7.067e-007 -6.116 -6.151 -0.034 (0) H[13C]O2[18O]- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) H[13C][18O]O2- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) H[13C]O[18O]O- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) [13C]O[18O] 6.505e-008 6.514e-008 -7.187 -7.186 0.001 (0) Ca[13C]O3 2.442e-008 2.445e-008 -7.612 -7.612 0.001 (0) [13C]O3-2 1.433e-008 1.034e-008 -7.844 -7.985 -0.142 (0) CaH[13C][18O]O2+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) CaH[13C]O2[18O]+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) CaH[13C]O[18O]O+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) H[13C]O[18O]2- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) H[13C][18O]2O- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) H[13C][18O]O[18O]- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) Ca[13C]O2[18O] 1.462e-010 1.464e-010 -9.835 -9.835 0.001 (0) [13C]O2[18O]-2 8.578e-011 6.191e-011 -10.067 -10.208 -0.142 (0) [13C][18O]2 6.763e-011 6.772e-011 -10.170 -10.169 0.001 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -134.654 -134.654 0.001 (0) [14C](4) 4.061e-015 H[14C]O3- 2.922e-015 2.694e-015 -14.534 -14.570 -0.035 (0) [14C]O2 1.062e-015 1.063e-015 -14.974 -14.973 0.001 (0) CaH[14C]O3+ 5.236e-017 4.837e-017 -16.281 -16.315 -0.034 (0) H[14C][18O]O2- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) H[14C]O[18O]O- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) H[14C]O2[18O]- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) [14C]O[18O] 4.414e-018 4.420e-018 -17.355 -17.355 0.001 (0) Ca[14C]O3 1.669e-018 1.671e-018 -17.777 -17.777 0.001 (0) [14C]O3-2 9.796e-019 7.070e-019 -18.009 -18.151 -0.142 (0) CaH[14C]O2[18O]+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) CaH[14C][18O]O2+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) CaH[14C]O[18O]O+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) H[14C][18O]O[18O]- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) H[14C][18O]2O- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) H[14C]O[18O]2- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) Ca[14C]O2[18O] 9.991e-021 1.000e-020 -20.000 -20.000 0.001 (0) [14C]O2[18O]-2 5.863e-021 4.232e-021 -20.232 -20.373 -0.142 (0) [14C][18O]2 4.589e-021 4.595e-021 -20.338 -20.338 0.001 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) HC[18O]O2- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) HCO[18O]O- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 (0) CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) [18O](0) 3.596e-017 O[18O] 3.589e-017 3.593e-017 -16.445 -16.444 0.001 (0) [18O]2 3.580e-020 3.585e-020 -19.446 -19.446 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 [13C]H4(g) -121.63 -124.49 -2.86 [13C]H4 [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 [14C]H4(g) -131.79 -134.65 -2.86 [14C]H4 [14C]O2(g) -13.50 -14.97 -1.47 [14C]O2 [14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O] [18O]2(g) -17.16 -19.45 -2.29 [18O]2 C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.57 3.14 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -2.36 5.84 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -7.25 0.44 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.58 -12.43 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.46 -0.30 8.16 CaC[18O]3 CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O] CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2 Calcite -0.40 -8.88 -8.48 CaCO3 CH4(g) -119.66 -122.52 -2.86 CH4 CO2(g) -1.38 -2.84 -1.47 CO2 CO[18O](g) -3.76 -5.54 -1.79 CO[18O] H2(g) -36.02 -39.17 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.15 -14.05 -2.89 O2 O[18O](g) -13.85 -16.75 -2.89 O[18O] Reaction step 5. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 5 2.5000e-003 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.60e-005 Calcite 5.50e-005 5.50e-005 9.83e-001 CaCO2[18O](s) 3.39e-007 3.39e-007 6.05e-003 CaCO[18O]2(s) 6.96e-010 6.96e-010 1.24e-005 CaC[18O]3(s) 4.76e-013 4.76e-013 8.50e-009 Ca[13C]O3(s) 6.09e-007 6.09e-007 1.09e-002 Ca[13C]O2[18O](s) 3.75e-009 3.75e-009 6.70e-005 Ca[13C]O[18O]2(s) 7.70e-012 7.70e-012 1.37e-007 Ca[13C][18O]3(s) 5.27e-015 5.27e-015 9.41e-011 Ca[14C]O3(s) 3.82e-017 3.82e-017 6.82e-013 Ca[14C]O2[18O](s) 2.35e-019 2.35e-019 4.20e-015 Ca[14C]O[18O]2(s) 4.82e-022 4.82e-022 8.62e-018 Ca[14C][18O]3(s) 3.30e-025 3.29e-025 5.90e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9955 permil R(13C) 1.10276e-002 -13.647 permil R(14C) 6.88762e-013 58.574 pmc R(18O) H2O(l) 1.99518e-003 -4.997 permil R(18O) OH- 1.92121e-003 -41.884 permil R(18O) H3O+ 2.04132e-003 18.011 permil R(18O) O2(aq) 1.99518e-003 -4.997 permil R(13C) CO2(aq) 1.09487e-002 -20.706 permil R(14C) CO2(aq) 6.78931e-013 57.738 pmc R(18O) CO2(aq) 2.07915e-003 36.877 permil R(18O) HCO3- 1.99518e-003 -4.997 permil R(13C) HCO3- 1.10440e-002 -12.187 permil R(14C) HCO3- 6.90796e-013 58.747 pmc R(18O) CO3-2 1.99518e-003 -4.997 permil R(13C) CO3-2 1.10281e-002 -13.604 permil R(14C) CO3-2 6.88815e-013 58.578 pmc R(18O) Calcite 2.05262e-003 23.649 permil R(13C) Calcite 1.10658e-002 -10.23 permil R(14C) Calcite 6.93535e-013 58.98 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2741e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 0 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7106e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.841e-003 5.824e-003 Ca 2.451e-003 2.444e-003 [13C] 6.441e-005 6.422e-005 [14C] 4.023e-015 4.011e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.089 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.841e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.025e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.223 -123.223 0.001 (0) C(4) 5.841e-003 HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.976e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.802e-006 1.963e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.097e-006 1.006e-006 -5.960 -5.997 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 9.929e-040 H2 4.965e-040 4.973e-040 -39.304 -39.303 0.001 (0) O(0) 3.366e-014 O2 1.676e-014 1.679e-014 -13.776 -13.775 0.001 (0) O[18O] 6.689e-017 6.700e-017 -16.175 -16.174 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.184 -125.183 0.001 (0) [13C](4) 6.441e-005 H[13C]O3- 5.195e-005 4.753e-005 -4.284 -4.323 -0.039 (0) [13C]O2 1.090e-005 1.092e-005 -4.962 -4.962 0.001 (0) CaH[13C]O3+ 1.097e-006 1.006e-006 -5.960 -5.997 -0.037 (0) H[13C][18O]O2- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) H[13C]O[18O]O- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) H[13C]O2[18O]- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 (0) [13C]O[18O] 4.534e-008 4.542e-008 -7.343 -7.343 0.001 (0) [13C]O3-2 3.090e-008 2.164e-008 -7.510 -7.665 -0.155 (0) CaH[13C][18O]O2+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) CaH[13C]O2[18O]+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) CaH[13C]O[18O]O+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) Ca[13C]O2[18O] 3.605e-010 3.611e-010 -9.443 -9.442 0.001 (0) H[13C][18O]O[18O]- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) H[13C][18O]2O- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) H[13C]O[18O]2- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.849e-010 1.295e-010 -9.733 -9.888 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.392 -135.391 0.001 (0) [14C](4) 4.023e-015 H[14C]O3- 3.250e-015 2.973e-015 -14.488 -14.527 -0.039 (0) [14C]O2 6.762e-016 6.773e-016 -15.170 -15.169 0.001 (0) CaH[14C]O3+ 6.862e-017 6.295e-017 -16.164 -16.201 -0.037 (0) H[14C][18O]O2- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) H[14C]O[18O]O- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) H[14C]O2[18O]- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) Ca[14C]O3 3.762e-018 3.768e-018 -17.425 -17.424 0.001 (0) [14C]O[18O] 2.812e-018 2.816e-018 -17.551 -17.550 0.001 (0) [14C]O3-2 1.930e-018 1.352e-018 -17.715 -17.869 -0.155 (0) CaH[14C]O2[18O]+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) CaH[14C][18O]O2+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) CaH[14C]O[18O]O+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) Ca[14C]O2[18O] 2.252e-020 2.255e-020 -19.648 -19.647 0.001 (0) H[14C]O[18O]2- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) H[14C][18O]2O- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) H[14C][18O]O[18O]- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) [14C]O2[18O]-2 1.155e-020 8.092e-021 -19.937 -20.092 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 6.702e-017 O[18O] 6.689e-017 6.700e-017 -16.175 -16.174 0.001 (0) [18O]2 6.673e-020 6.684e-020 -19.176 -19.175 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.32 -125.18 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 [14C]H4(g) -132.53 -135.39 -2.86 [14C]H4 [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] [18O]2(g) -16.88 -19.17 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.23 -12.07 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.38 -6.67 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.17 -3.97 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.06 -9.37 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.36 -123.22 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.15 -39.30 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.88 -13.77 -2.89 O2 O[18O](g) -13.58 -16.47 -2.89 O[18O] Reaction step 6. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 6 3.0000e-003 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.56e-004 Calcite 5.47e-004 4.91e-004 9.83e-001 CaCO2[18O](s) 3.37e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.91e-009 6.21e-009 1.24e-005 CaC[18O]3(s) 4.73e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 6.05e-006 5.44e-006 1.09e-002 Ca[13C]O2[18O](s) 3.73e-008 3.35e-008 6.70e-005 Ca[13C]O[18O]2(s) 7.65e-011 6.88e-011 1.38e-007 Ca[13C][18O]3(s) 5.24e-014 4.71e-014 9.42e-011 Ca[14C]O3(s) 3.49e-016 3.11e-016 6.29e-013 Ca[14C]O2[18O](s) 2.15e-018 1.92e-018 3.87e-015 Ca[14C]O[18O]2(s) 4.42e-021 3.93e-021 7.94e-018 Ca[14C][18O]3(s) 3.02e-024 2.69e-024 5.44e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9954 permil R(13C) 1.10383e-002 -12.693 permil R(14C) 6.34987e-013 54.001 pmc R(18O) H2O(l) 1.99518e-003 -4.9969 permil R(18O) OH- 1.92121e-003 -41.884 permil R(18O) H3O+ 2.04132e-003 18.011 permil R(18O) O2(aq) 1.99518e-003 -4.9969 permil R(13C) CO2(aq) 1.09593e-002 -19.759 permil R(14C) CO2(aq) 6.25925e-013 53.23 pmc R(18O) CO2(aq) 2.07915e-003 36.877 permil R(18O) HCO3- 1.99518e-003 -4.9969 permil R(13C) HCO3- 1.10546e-002 -11.231 permil R(14C) HCO3- 6.36863e-013 54.16 pmc R(18O) CO3-2 1.99518e-003 -4.9969 permil R(13C) CO3-2 1.10388e-002 -12.65 permil R(14C) CO3-2 6.35036e-013 54.005 pmc R(18O) Calcite 2.05262e-003 23.649 permil R(13C) Calcite 1.10765e-002 -9.2726 permil R(14C) Calcite 6.39388e-013 54.375 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2656e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6852e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.841e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.447e-005 6.428e-005 [14C] 3.709e-015 3.698e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.127 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.841e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.790e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 6 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.529 -123.528 0.001 (0) C(4) 5.841e-003 HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.098e-006 1.007e-006 -5.959 -5.997 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 8.327e-040 H2 4.163e-040 4.170e-040 -39.381 -39.380 0.001 (0) O(0) 4.786e-014 O2 2.383e-014 2.387e-014 -13.623 -13.622 0.001 (0) O[18O] 9.511e-017 9.526e-017 -16.022 -16.021 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.489 -125.489 0.001 (0) [13C](4) 6.447e-005 H[13C]O3- 5.200e-005 4.757e-005 -4.284 -4.323 -0.039 (0) [13C]O2 1.091e-005 1.093e-005 -4.962 -4.961 0.001 (0) CaH[13C]O3+ 1.098e-006 1.007e-006 -5.959 -5.997 -0.037 (0) H[13C]O[18O]O- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) H[13C]O2[18O]- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) H[13C][18O]O2- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 (0) [13C]O[18O] 4.539e-008 4.546e-008 -7.343 -7.342 0.001 (0) [13C]O3-2 3.092e-008 2.166e-008 -7.510 -7.664 -0.155 (0) CaH[13C]O2[18O]+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) CaH[13C]O[18O]O+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) CaH[13C][18O]O2+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) Ca[13C]O2[18O] 3.608e-010 3.614e-010 -9.443 -9.442 0.001 (0) H[13C][18O]O[18O]- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) H[13C][18O]2O- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) H[13C]O[18O]2- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.851e-010 1.297e-010 -9.733 -9.887 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.733 -135.732 0.001 (0) [14C](4) 3.709e-015 H[14C]O3- 2.996e-015 2.741e-015 -14.523 -14.562 -0.039 (0) [14C]O2 6.234e-016 6.244e-016 -15.205 -15.205 0.001 (0) CaH[14C]O3+ 6.326e-017 5.803e-017 -16.199 -16.236 -0.037 (0) H[14C][18O]O2- 5.977e-018 5.468e-018 -17.224 -17.262 -0.039 (0) H[14C]O[18O]O- 5.977e-018 5.468e-018 -17.224 -17.262 -0.039 (0) H[14C]O2[18O]- 5.977e-018 5.468e-018 -17.224 -17.262 -0.039 (0) Ca[14C]O3 3.468e-018 3.474e-018 -17.460 -17.459 0.001 (0) [14C]O[18O] 2.592e-018 2.596e-018 -17.586 -17.586 0.001 (0) [14C]O3-2 1.779e-018 1.246e-018 -17.750 -17.904 -0.155 (0) CaH[14C]O2[18O]+ 1.262e-019 1.158e-019 -18.899 -18.936 -0.037 (0) CaH[14C][18O]O2+ 1.262e-019 1.158e-019 -18.899 -18.936 -0.037 (0) CaH[14C]O[18O]O+ 1.262e-019 1.158e-019 -18.899 -18.936 -0.037 (0) Ca[14C]O2[18O] 2.076e-020 2.079e-020 -19.683 -19.682 0.001 (0) H[14C][18O]2O- 1.193e-020 1.091e-020 -19.924 -19.962 -0.039 (0) H[14C][18O]O[18O]- 1.193e-020 1.091e-020 -19.924 -19.962 -0.039 (0) H[14C]O[18O]2- 1.193e-020 1.091e-020 -19.924 -19.962 -0.039 (0) [14C]O2[18O]-2 1.065e-020 7.460e-021 -19.973 -20.127 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 9.530e-017 O[18O] 9.511e-017 9.526e-017 -16.022 -16.021 0.001 (0) [18O]2 9.488e-020 9.503e-020 -19.023 -19.022 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.63 -125.49 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 [14C]H4(g) -132.87 -135.73 -2.86 [14C]H4 [14C]O2(g) -13.74 -15.20 -1.47 [14C]O2 [14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O] [18O]2(g) -16.73 -19.02 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.26 -12.11 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.41 -6.71 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.20 -4.01 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.10 -9.41 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.67 -123.53 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.23 -39.38 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.73 -13.62 -2.89 O2 O[18O](g) -13.43 -16.32 -2.89 O[18O] Reaction step 7. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 7 3.5000e-003 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.06e-003 Calcite 1.04e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 6.39e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.31e-008 6.21e-009 1.24e-005 CaC[18O]3(s) 8.98e-012 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.15e-005 5.45e-006 1.09e-002 Ca[13C]O2[18O](s) 7.09e-008 3.36e-008 6.71e-005 Ca[13C]O[18O]2(s) 1.45e-010 6.89e-011 1.38e-007 Ca[13C][18O]3(s) 9.95e-014 4.72e-014 9.42e-011 Ca[14C]O3(s) 6.16e-016 2.66e-016 5.83e-013 Ca[14C]O2[18O](s) 3.79e-018 1.64e-018 3.59e-015 Ca[14C]O[18O]2(s) 7.78e-021 3.36e-021 7.37e-018 Ca[14C][18O]3(s) 5.32e-024 2.30e-024 5.04e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9952 permil R(13C) 1.10474e-002 -11.877 permil R(14C) 5.89002e-013 50.09 pmc R(18O) H2O(l) 1.99518e-003 -4.9968 permil R(18O) OH- 1.92121e-003 -41.884 permil R(18O) H3O+ 2.04132e-003 18.011 permil R(18O) O2(aq) 1.99518e-003 -4.9968 permil R(13C) CO2(aq) 1.09684e-002 -18.949 permil R(14C) CO2(aq) 5.80595e-013 49.375 pmc R(18O) CO2(aq) 2.07915e-003 36.877 permil R(18O) HCO3- 1.99518e-003 -4.9968 permil R(13C) HCO3- 1.10638e-002 -10.413 permil R(14C) HCO3- 5.90741e-013 50.238 pmc R(18O) CO3-2 1.99518e-003 -4.9968 permil R(13C) CO3-2 1.10479e-002 -11.834 permil R(14C) CO3-2 5.89047e-013 50.094 pmc R(18O) Calcite 2.05262e-003 23.649 permil R(13C) Calcite 1.10857e-002 -8.4535 permil R(14C) Calcite 5.93084e-013 50.437 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2364e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.5503e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5794e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.452e-005 6.433e-005 [14C] 3.440e-015 3.430e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.169 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.806e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 8 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.866 -123.865 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.033e-008 6.043e-008 -7.219 -7.219 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.860e-040 H2 3.430e-040 3.436e-040 -39.465 -39.464 0.001 (0) O(0) 7.050e-014 O2 3.511e-014 3.517e-014 -13.455 -13.454 0.001 (0) O[18O] 1.401e-016 1.403e-016 -15.854 -15.853 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.825 -125.825 0.001 (0) [13C](4) 6.452e-005 H[13C]O3- 5.204e-005 4.761e-005 -4.284 -4.322 -0.039 (0) [13C]O2 1.092e-005 1.094e-005 -4.962 -4.961 0.001 (0) CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 (0) H[13C]O2[18O]- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) H[13C][18O]O2- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) H[13C]O[18O]O- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) Ca[13C]O3 6.033e-008 6.043e-008 -7.219 -7.219 0.001 (0) [13C]O[18O] 4.542e-008 4.550e-008 -7.343 -7.342 0.001 (0) [13C]O3-2 3.095e-008 2.168e-008 -7.509 -7.664 -0.155 (0) CaH[13C]O[18O]O+ 2.193e-009 2.011e-009 -8.659 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.193e-009 2.011e-009 -8.659 -8.696 -0.037 (0) CaH[13C]O2[18O]+ 2.193e-009 2.011e-009 -8.659 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.611e-010 3.617e-010 -9.442 -9.442 0.001 (0) H[13C][18O]O[18O]- 2.072e-010 1.895e-010 -9.684 -9.722 -0.039 (0) H[13C][18O]2O- 2.072e-010 1.895e-010 -9.684 -9.722 -0.039 (0) H[13C]O[18O]2- 2.072e-010 1.895e-010 -9.684 -9.722 -0.039 (0) [13C]O2[18O]-2 1.853e-010 1.298e-010 -9.732 -9.887 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.102 -136.101 0.001 (0) [14C](4) 3.440e-015 H[14C]O3- 2.779e-015 2.542e-015 -14.556 -14.595 -0.039 (0) [14C]O2 5.782e-016 5.792e-016 -15.238 -15.237 0.001 (0) CaH[14C]O3+ 5.868e-017 5.383e-017 -16.232 -16.269 -0.037 (0) H[14C][18O]O2- 5.544e-018 5.072e-018 -17.256 -17.295 -0.039 (0) H[14C]O[18O]O- 5.544e-018 5.072e-018 -17.256 -17.295 -0.039 (0) H[14C]O2[18O]- 5.544e-018 5.072e-018 -17.256 -17.295 -0.039 (0) Ca[14C]O3 3.217e-018 3.222e-018 -17.493 -17.492 0.001 (0) [14C]O[18O] 2.404e-018 2.408e-018 -17.619 -17.618 0.001 (0) [14C]O3-2 1.650e-018 1.156e-018 -17.782 -17.937 -0.155 (0) CaH[14C]O2[18O]+ 1.171e-019 1.074e-019 -18.932 -18.969 -0.037 (0) CaH[14C][18O]O2+ 1.171e-019 1.074e-019 -18.932 -18.969 -0.037 (0) CaH[14C]O[18O]O+ 1.171e-019 1.074e-019 -18.932 -18.969 -0.037 (0) Ca[14C]O2[18O] 1.925e-020 1.929e-020 -19.715 -19.715 0.001 (0) H[14C][18O]O[18O]- 1.106e-020 1.012e-020 -19.956 -19.995 -0.039 (0) H[14C]O[18O]2- 1.106e-020 1.012e-020 -19.956 -19.995 -0.039 (0) H[14C][18O]2O- 1.106e-020 1.012e-020 -19.956 -19.995 -0.039 (0) [14C]O2[18O]-2 9.877e-021 6.919e-021 -20.005 -20.160 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.404e-016 O[18O] 1.401e-016 1.403e-016 -15.854 -15.853 0.001 (0) [18O]2 1.398e-019 1.400e-019 -18.855 -18.854 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.96 -125.82 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.13 -20.64 -1.50 [14C][18O]2 [14C]H4(g) -133.24 -136.10 -2.86 [14C]H4 [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] [18O]2(g) -16.56 -18.85 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.30 -12.14 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.44 -6.74 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.23 -4.04 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.13 -9.44 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.00 -123.86 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.31 -39.46 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.56 -13.45 -2.89 O2 O[18O](g) -13.26 -16.15 -2.89 O[18O] Reaction step 8. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 8 4.0000e-003 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.56e-003 Calcite 1.53e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 9.42e-006 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.93e-008 6.21e-009 1.24e-005 CaC[18O]3(s) 1.32e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.70e-005 5.46e-006 1.09e-002 Ca[13C]O2[18O](s) 1.04e-007 3.36e-008 6.71e-005 Ca[13C]O[18O]2(s) 2.14e-010 6.90e-011 1.38e-007 Ca[13C][18O]3(s) 1.47e-013 4.72e-014 9.43e-011 Ca[14C]O3(s) 8.46e-016 2.30e-016 5.44e-013 Ca[14C]O2[18O](s) 5.21e-018 1.42e-018 3.35e-015 Ca[14C]O[18O]2(s) 1.07e-020 2.91e-021 6.87e-018 Ca[14C][18O]3(s) 7.32e-024 1.99e-024 4.70e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9951 permil R(13C) 1.10553e-002 -11.171 permil R(14C) 5.49227e-013 46.707 pmc R(18O) H2O(l) 1.99518e-003 -4.9966 permil R(18O) OH- 1.92121e-003 -41.884 permil R(18O) H3O+ 2.04132e-003 18.011 permil R(18O) O2(aq) 1.99518e-003 -4.9966 permil R(13C) CO2(aq) 1.09762e-002 -18.247 permil R(14C) CO2(aq) 5.41388e-013 46.041 pmc R(18O) CO2(aq) 2.07915e-003 36.877 permil R(18O) HCO3- 1.99518e-003 -4.9966 permil R(13C) HCO3- 1.10717e-002 -9.7061 permil R(14C) HCO3- 5.50849e-013 46.845 pmc R(18O) CO3-2 1.99518e-003 -4.9966 permil R(13C) CO3-2 1.10558e-002 -11.127 permil R(14C) CO3-2 5.49269e-013 46.711 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.10936e-002 -7.7446 permil R(14C) Calcite 5.53033e-013 47.031 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2811e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6763e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.457e-005 6.438e-005 [14C] 3.208e-015 3.198e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.196 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.803e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.078 -124.077 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.038e-008 6.048e-008 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.072e-040 H2 3.036e-040 3.041e-040 -39.518 -39.517 0.001 (0) O(0) 9.001e-014 O2 4.483e-014 4.490e-014 -13.348 -13.348 0.001 (0) O[18O] 1.789e-016 1.792e-016 -15.747 -15.747 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.037 -126.037 0.001 (0) [13C](4) 6.457e-005 H[13C]O3- 5.208e-005 4.765e-005 -4.283 -4.322 -0.039 (0) [13C]O2 1.093e-005 1.095e-005 -4.961 -4.961 0.001 (0) CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 (0) H[13C][18O]O2- 1.039e-007 9.506e-008 -6.983 -7.022 -0.039 (0) H[13C]O[18O]O- 1.039e-007 9.506e-008 -6.983 -7.022 -0.039 (0) H[13C]O2[18O]- 1.039e-007 9.506e-008 -6.983 -7.022 -0.039 (0) Ca[13C]O3 6.038e-008 6.048e-008 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.545e-008 4.553e-008 -7.342 -7.342 0.001 (0) [13C]O3-2 3.097e-008 2.170e-008 -7.509 -7.664 -0.155 (0) CaH[13C][18O]O2+ 2.194e-009 2.013e-009 -8.659 -8.696 -0.037 (0) CaH[13C]O2[18O]+ 2.194e-009 2.013e-009 -8.659 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.194e-009 2.013e-009 -8.659 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.614e-010 3.620e-010 -9.442 -9.441 0.001 (0) H[13C][18O]O[18O]- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 (0) H[13C][18O]2O- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 (0) H[13C]O[18O]2- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.854e-010 1.299e-010 -9.732 -9.886 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.344 -136.344 0.001 (0) [14C](4) 3.208e-015 H[14C]O3- 2.591e-015 2.371e-015 -14.587 -14.625 -0.039 (0) [14C]O2 5.392e-016 5.401e-016 -15.268 -15.268 0.001 (0) CaH[14C]O3+ 5.472e-017 5.019e-017 -16.262 -16.299 -0.037 (0) H[14C][18O]O2- 5.170e-018 4.730e-018 -17.287 -17.325 -0.039 (0) H[14C]O[18O]O- 5.170e-018 4.730e-018 -17.287 -17.325 -0.039 (0) H[14C]O2[18O]- 5.170e-018 4.730e-018 -17.287 -17.325 -0.039 (0) Ca[14C]O3 3.000e-018 3.005e-018 -17.523 -17.522 0.001 (0) [14C]O[18O] 2.242e-018 2.246e-018 -17.649 -17.649 0.001 (0) [14C]O3-2 1.539e-018 1.078e-018 -17.813 -17.967 -0.155 (0) CaH[14C]O2[18O]+ 1.092e-019 1.001e-019 -18.962 -18.999 -0.037 (0) CaH[14C][18O]O2+ 1.092e-019 1.001e-019 -18.962 -18.999 -0.037 (0) CaH[14C]O[18O]O+ 1.092e-019 1.001e-019 -18.962 -18.999 -0.037 (0) Ca[14C]O2[18O] 1.795e-020 1.798e-020 -19.746 -19.745 0.001 (0) H[14C]O[18O]2- 1.031e-020 9.437e-021 -19.987 -20.025 -0.039 (0) H[14C][18O]2O- 1.031e-020 9.437e-021 -19.987 -20.025 -0.039 (0) H[14C][18O]O[18O]- 1.031e-020 9.437e-021 -19.987 -20.025 -0.039 (0) [14C]O2[18O]-2 9.210e-021 6.452e-021 -20.036 -20.190 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.792e-016 O[18O] 1.789e-016 1.792e-016 -15.747 -15.747 0.001 (0) [18O]2 1.784e-019 1.787e-019 -18.748 -18.748 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.18 -126.04 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.16 -20.67 -1.50 [14C][18O]2 [14C]H4(g) -133.48 -136.34 -2.86 [14C]H4 [14C]O2(g) -13.80 -15.27 -1.47 [14C]O2 [14C]O[18O](g) -16.18 -17.97 -1.79 [14C]O[18O] [18O]2(g) -16.46 -18.75 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.33 -12.17 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.48 -6.77 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.26 -4.07 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.16 -9.47 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.22 -124.08 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.37 -39.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.46 -13.35 -2.89 O2 O[18O](g) -13.16 -16.05 -2.89 O[18O] Reaction step 9. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 9 4.5000e-003 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.06e-003 Calcite 2.02e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 1.24e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 2.55e-008 6.21e-009 1.24e-005 CaC[18O]3(s) 1.75e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.24e-005 5.47e-006 1.09e-002 Ca[13C]O2[18O](s) 1.38e-007 3.37e-008 6.72e-005 Ca[13C]O[18O]2(s) 2.84e-010 6.91e-011 1.38e-007 Ca[13C][18O]3(s) 1.94e-013 4.73e-014 9.44e-011 Ca[14C]O3(s) 1.05e-015 2.01e-016 5.09e-013 Ca[14C]O2[18O](s) 6.45e-018 1.24e-018 3.14e-015 Ca[14C]O[18O]2(s) 1.32e-020 2.54e-021 6.44e-018 Ca[14C][18O]3(s) 9.05e-024 1.74e-024 4.40e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.995 permil R(13C) 1.10622e-002 -10.553 permil R(14C) 5.14484e-013 43.753 pmc R(18O) H2O(l) 1.99518e-003 -4.9965 permil R(18O) OH- 1.92121e-003 -41.884 permil R(18O) H3O+ 2.04132e-003 18.011 permil R(18O) O2(aq) 1.99518e-003 -4.9965 permil R(13C) CO2(aq) 1.09830e-002 -17.634 permil R(14C) CO2(aq) 5.07141e-013 43.128 pmc R(18O) CO2(aq) 2.07915e-003 36.877 permil R(18O) HCO3- 1.99518e-003 -4.9965 permil R(13C) HCO3- 1.10786e-002 -9.0879 permil R(14C) HCO3- 5.16004e-013 43.882 pmc R(18O) CO3-2 1.99518e-003 -4.9965 permil R(13C) CO3-2 1.10627e-002 -10.51 permil R(14C) CO3-2 5.14524e-013 43.756 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11005e-002 -7.1253 permil R(14C) Calcite 5.18050e-013 44.056 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2375e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6167e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.461e-005 6.442e-005 [14C] 3.005e-015 2.996e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.152 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.790e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.731 -123.730 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.100e-006 1.009e-006 -5.958 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.041e-008 6.051e-008 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 7.413e-040 H2 3.706e-040 3.712e-040 -39.431 -39.430 0.001 (0) O(0) 6.039e-014 O2 3.007e-014 3.012e-014 -13.522 -13.521 0.001 (0) O[18O] 1.200e-016 1.202e-016 -15.921 -15.920 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.690 -125.690 0.001 (0) [13C](4) 6.461e-005 H[13C]O3- 5.211e-005 4.768e-005 -4.283 -4.322 -0.039 (0) [13C]O2 1.094e-005 1.096e-005 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.100e-006 1.009e-006 -5.958 -5.996 -0.037 (0) H[13C]O[18O]O- 1.040e-007 9.512e-008 -6.983 -7.022 -0.039 (0) H[13C]O2[18O]- 1.040e-007 9.512e-008 -6.983 -7.022 -0.039 (0) H[13C][18O]O2- 1.040e-007 9.512e-008 -6.983 -7.022 -0.039 (0) Ca[13C]O3 6.041e-008 6.051e-008 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.548e-008 4.556e-008 -7.342 -7.341 0.001 (0) [13C]O3-2 3.099e-008 2.171e-008 -7.509 -7.663 -0.155 (0) CaH[13C]O2[18O]+ 2.196e-009 2.014e-009 -8.658 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.196e-009 2.014e-009 -8.658 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.196e-009 2.014e-009 -8.658 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.616e-010 3.622e-010 -9.442 -9.441 0.001 (0) H[13C][18O]O[18O]- 2.074e-010 1.898e-010 -9.683 -9.722 -0.039 (0) H[13C][18O]2O- 2.074e-010 1.898e-010 -9.683 -9.722 -0.039 (0) H[13C]O[18O]2- 2.074e-010 1.898e-010 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.855e-010 1.300e-010 -9.732 -9.886 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.026 -136.025 0.001 (0) [14C](4) 3.005e-015 H[14C]O3- 2.427e-015 2.221e-015 -14.615 -14.654 -0.039 (0) [14C]O2 5.051e-016 5.059e-016 -15.297 -15.296 0.001 (0) CaH[14C]O3+ 5.126e-017 4.702e-017 -16.290 -16.328 -0.037 (0) H[14C][18O]O2- 4.843e-018 4.430e-018 -17.315 -17.354 -0.039 (0) H[14C]O[18O]O- 4.843e-018 4.430e-018 -17.315 -17.354 -0.039 (0) H[14C]O2[18O]- 4.843e-018 4.430e-018 -17.315 -17.354 -0.039 (0) Ca[14C]O3 2.810e-018 2.814e-018 -17.551 -17.551 0.001 (0) [14C]O[18O] 2.100e-018 2.104e-018 -17.678 -17.677 0.001 (0) [14C]O3-2 1.441e-018 1.010e-018 -17.841 -17.996 -0.155 (0) CaH[14C]O2[18O]+ 1.023e-019 9.381e-020 -18.990 -19.028 -0.037 (0) CaH[14C][18O]O2+ 1.023e-019 9.381e-020 -18.990 -19.028 -0.037 (0) CaH[14C]O[18O]O+ 1.023e-019 9.381e-020 -18.990 -19.028 -0.037 (0) Ca[14C]O2[18O] 1.682e-020 1.685e-020 -19.774 -19.774 0.001 (0) H[14C][18O]2O- 9.662e-021 8.840e-021 -20.015 -20.054 -0.039 (0) H[14C][18O]O[18O]- 9.662e-021 8.840e-021 -20.015 -20.054 -0.039 (0) H[14C]O[18O]2- 9.662e-021 8.840e-021 -20.015 -20.054 -0.039 (0) [14C]O2[18O]-2 8.628e-021 6.044e-021 -20.064 -20.219 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.202e-016 O[18O] 1.200e-016 1.202e-016 -15.921 -15.920 0.001 (0) [18O]2 1.197e-019 1.199e-019 -18.922 -18.921 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.83 -125.69 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.19 -20.70 -1.50 [14C][18O]2 [14C]H4(g) -133.17 -136.03 -2.86 [14C]H4 [14C]O2(g) -13.83 -15.30 -1.47 [14C]O2 [14C]O[18O](g) -16.21 -18.00 -1.79 [14C]O[18O] [18O]2(g) -16.63 -18.92 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.36 -12.20 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.50 -6.80 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.29 -4.10 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.19 -9.50 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.87 -123.73 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.28 -39.43 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.63 -13.52 -2.89 O2 O[18O](g) -13.33 -16.22 -2.89 O[18O] Reaction step 10. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 10 5.0000e-003 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.56e-003 Calcite 2.51e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 1.55e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 3.18e-008 6.21e-009 1.24e-005 CaC[18O]3(s) 2.17e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.79e-005 5.47e-006 1.09e-002 Ca[13C]O2[18O](s) 1.72e-007 3.37e-008 6.72e-005 Ca[13C]O[18O]2(s) 3.53e-010 6.92e-011 1.38e-007 Ca[13C][18O]3(s) 2.41e-013 4.73e-014 9.44e-011 Ca[14C]O3(s) 1.22e-015 1.77e-016 4.79e-013 Ca[14C]O2[18O](s) 7.54e-018 1.09e-018 2.95e-015 Ca[14C]O[18O]2(s) 1.55e-020 2.24e-021 6.05e-018 Ca[14C][18O]3(s) 1.06e-023 1.53e-024 4.14e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9948 permil R(13C) 1.10683e-002 -10.009 permil R(14C) 4.83875e-013 41.15 pmc R(18O) H2O(l) 1.99518e-003 -4.9963 permil R(18O) OH- 1.92122e-003 -41.883 permil R(18O) H3O+ 2.04132e-003 18.011 permil R(18O) O2(aq) 1.99518e-003 -4.9963 permil R(13C) CO2(aq) 1.09891e-002 -17.094 permil R(14C) CO2(aq) 4.76969e-013 40.562 pmc R(18O) CO2(aq) 2.07915e-003 36.877 permil R(18O) HCO3- 1.99518e-003 -4.9963 permil R(13C) HCO3- 1.10847e-002 -8.5432 permil R(14C) HCO3- 4.85304e-013 41.271 pmc R(18O) CO3-2 1.99518e-003 -4.9963 permil R(13C) CO3-2 1.10688e-002 -9.966 permil R(14C) CO3-2 4.83913e-013 41.153 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11066e-002 -6.5794 permil R(14C) Calcite 4.87229e-013 41.435 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.27e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6913e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.464e-005 6.445e-005 [14C] 2.826e-015 2.818e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.188 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.783e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.016 -124.015 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.045e-008 6.055e-008 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.292e-040 H2 3.146e-040 3.151e-040 -39.502 -39.502 0.001 (0) O(0) 8.383e-014 O2 4.175e-014 4.182e-014 -13.379 -13.379 0.001 (0) O[18O] 1.666e-016 1.669e-016 -15.778 -15.778 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.975 -125.974 0.001 (0) [13C](4) 6.464e-005 H[13C]O3- 5.214e-005 4.770e-005 -4.283 -4.321 -0.039 (0) [13C]O2 1.094e-005 1.096e-005 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 (0) H[13C]O2[18O]- 1.040e-007 9.517e-008 -6.983 -7.021 -0.039 (0) H[13C][18O]O2- 1.040e-007 9.517e-008 -6.983 -7.021 -0.039 (0) H[13C]O[18O]O- 1.040e-007 9.517e-008 -6.983 -7.021 -0.039 (0) Ca[13C]O3 6.045e-008 6.055e-008 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.551e-008 4.558e-008 -7.342 -7.341 0.001 (0) [13C]O3-2 3.101e-008 2.172e-008 -7.509 -7.663 -0.155 (0) CaH[13C]O[18O]O+ 2.197e-009 2.015e-009 -8.658 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.197e-009 2.015e-009 -8.658 -8.696 -0.037 (0) CaH[13C]O2[18O]+ 2.197e-009 2.015e-009 -8.658 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.618e-010 3.624e-010 -9.442 -9.441 0.001 (0) H[13C][18O]O[18O]- 2.076e-010 1.899e-010 -9.683 -9.721 -0.039 (0) H[13C][18O]2O- 2.076e-010 1.899e-010 -9.683 -9.721 -0.039 (0) H[13C]O[18O]2- 2.076e-010 1.899e-010 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.856e-010 1.300e-010 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.337 -136.337 0.001 (0) [14C](4) 2.826e-015 H[14C]O3- 2.283e-015 2.088e-015 -14.642 -14.680 -0.039 (0) [14C]O2 4.750e-016 4.758e-016 -15.323 -15.323 0.001 (0) CaH[14C]O3+ 4.821e-017 4.422e-017 -16.317 -16.354 -0.037 (0) H[14C][18O]O2- 4.555e-018 4.167e-018 -17.342 -17.380 -0.039 (0) H[14C]O[18O]O- 4.555e-018 4.167e-018 -17.342 -17.380 -0.039 (0) H[14C]O2[18O]- 4.555e-018 4.167e-018 -17.342 -17.380 -0.039 (0) Ca[14C]O3 2.643e-018 2.647e-018 -17.578 -17.577 0.001 (0) [14C]O[18O] 1.975e-018 1.978e-018 -17.704 -17.704 0.001 (0) [14C]O3-2 1.356e-018 9.497e-019 -17.868 -18.022 -0.155 (0) CaH[14C]O2[18O]+ 9.618e-020 8.823e-020 -19.017 -19.054 -0.037 (0) CaH[14C][18O]O2+ 9.618e-020 8.823e-020 -19.017 -19.054 -0.037 (0) CaH[14C]O[18O]O+ 9.618e-020 8.823e-020 -19.017 -19.054 -0.037 (0) Ca[14C]O2[18O] 1.582e-020 1.584e-020 -19.801 -19.800 0.001 (0) H[14C][18O]O[18O]- 9.087e-021 8.314e-021 -20.042 -20.080 -0.039 (0) H[14C]O[18O]2- 9.087e-021 8.314e-021 -20.042 -20.080 -0.039 (0) H[14C][18O]2O- 9.087e-021 8.314e-021 -20.042 -20.080 -0.039 (0) [14C]O2[18O]-2 8.114e-021 5.684e-021 -20.091 -20.245 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.669e-016 O[18O] 1.666e-016 1.669e-016 -15.778 -15.778 0.001 (0) [18O]2 1.662e-019 1.665e-019 -18.779 -18.779 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.11 -125.97 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.22 -20.72 -1.50 [14C][18O]2 [14C]H4(g) -133.48 -136.34 -2.86 [14C]H4 [14C]O2(g) -13.85 -15.32 -1.47 [14C]O2 [14C]O[18O](g) -16.24 -18.02 -1.79 [14C]O[18O] [18O]2(g) -16.49 -18.78 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.38 -12.23 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.53 -6.83 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.32 -4.13 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.22 -9.53 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.16 -124.02 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.35 -39.50 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.49 -13.38 -2.89 O2 O[18O](g) -13.19 -16.08 -2.89 O[18O] Reaction step 11. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 11 5.5000e-003 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.06e-003 Calcite 3.00e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 1.85e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 3.80e-008 6.21e-009 1.24e-005 CaC[18O]3(s) 2.60e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.34e-005 5.47e-006 1.09e-002 Ca[13C]O2[18O](s) 2.06e-007 3.37e-008 6.73e-005 Ca[13C]O[18O]2(s) 4.22e-010 6.92e-011 1.38e-007 Ca[13C][18O]3(s) 2.89e-013 4.73e-014 9.45e-011 Ca[14C]O3(s) 1.38e-015 1.57e-016 4.52e-013 Ca[14C]O2[18O](s) 8.51e-018 9.68e-019 2.78e-015 Ca[14C]O[18O]2(s) 1.75e-020 1.99e-021 5.71e-018 Ca[14C][18O]3(s) 1.19e-023 1.36e-024 3.91e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9947 permil R(13C) 1.10737e-002 -9.5264 permil R(14C) 4.56704e-013 38.839 pmc R(18O) H2O(l) 1.99518e-003 -4.9962 permil R(18O) OH- 1.92122e-003 -41.883 permil R(18O) H3O+ 2.04132e-003 18.012 permil R(18O) O2(aq) 1.99518e-003 -4.9962 permil R(13C) CO2(aq) 1.09944e-002 -16.615 permil R(14C) CO2(aq) 4.50186e-013 38.285 pmc R(18O) CO2(aq) 2.07915e-003 36.878 permil R(18O) HCO3- 1.99518e-003 -4.9962 permil R(13C) HCO3- 1.10901e-002 -8.0594 permil R(14C) HCO3- 4.58053e-013 38.954 pmc R(18O) CO3-2 1.99518e-003 -4.9962 permil R(13C) CO3-2 1.10742e-002 -9.4829 permil R(14C) CO3-2 4.56739e-013 38.842 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11121e-002 -6.0947 permil R(14C) Calcite 4.59869e-013 39.108 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7165e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.467e-005 6.448e-005 [14C] 2.667e-015 2.660e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.192 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.785e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.047 -124.047 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.048e-008 6.058e-008 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.179e-040 H2 3.089e-040 3.094e-040 -39.510 -39.509 0.001 (0) O(0) 8.692e-014 O2 4.329e-014 4.336e-014 -13.364 -13.363 0.001 (0) O[18O] 1.727e-016 1.730e-016 -15.763 -15.762 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.006 -126.006 0.001 (0) [13C](4) 6.467e-005 H[13C]O3- 5.217e-005 4.773e-005 -4.283 -4.321 -0.039 (0) [13C]O2 1.095e-005 1.097e-005 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) H[13C][18O]O2- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) H[13C]O[18O]O- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) H[13C]O2[18O]- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) Ca[13C]O3 6.048e-008 6.058e-008 -7.218 -7.218 0.001 (0) [13C]O[18O] 4.553e-008 4.560e-008 -7.342 -7.341 0.001 (0) [13C]O3-2 3.102e-008 2.173e-008 -7.508 -7.663 -0.155 (0) CaH[13C][18O]O2+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.620e-010 3.626e-010 -9.441 -9.441 0.001 (0) H[13C][18O]O[18O]- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) H[13C][18O]2O- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) H[13C]O[18O]2- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.857e-010 1.301e-010 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.394 -136.393 0.001 (0) [14C](4) 2.667e-015 H[14C]O3- 2.155e-015 1.971e-015 -14.667 -14.705 -0.039 (0) [14C]O2 4.483e-016 4.491e-016 -15.348 -15.348 0.001 (0) CaH[14C]O3+ 4.550e-017 4.174e-017 -16.342 -16.379 -0.037 (0) H[14C][18O]O2- 4.299e-018 3.933e-018 -17.367 -17.405 -0.039 (0) H[14C]O[18O]O- 4.299e-018 3.933e-018 -17.367 -17.405 -0.039 (0) H[14C]O2[18O]- 4.299e-018 3.933e-018 -17.367 -17.405 -0.039 (0) Ca[14C]O3 2.494e-018 2.498e-018 -17.603 -17.602 0.001 (0) [14C]O[18O] 1.864e-018 1.867e-018 -17.729 -17.729 0.001 (0) [14C]O3-2 1.280e-018 8.964e-019 -17.893 -18.048 -0.155 (0) CaH[14C]O2[18O]+ 9.078e-020 8.327e-020 -19.042 -19.079 -0.037 (0) CaH[14C][18O]O2+ 9.078e-020 8.327e-020 -19.042 -19.079 -0.037 (0) CaH[14C]O[18O]O+ 9.078e-020 8.327e-020 -19.042 -19.079 -0.037 (0) Ca[14C]O2[18O] 1.493e-020 1.495e-020 -19.826 -19.825 0.001 (0) H[14C]O[18O]2- 8.577e-021 7.847e-021 -20.067 -20.105 -0.039 (0) H[14C][18O]2O- 8.577e-021 7.847e-021 -20.067 -20.105 -0.039 (0) H[14C][18O]O[18O]- 8.577e-021 7.847e-021 -20.067 -20.105 -0.039 (0) [14C]O2[18O]-2 7.659e-021 5.365e-021 -20.116 -20.270 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.731e-016 O[18O] 1.727e-016 1.730e-016 -15.763 -15.762 0.001 (0) [18O]2 1.723e-019 1.726e-019 -18.764 -18.763 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.15 -126.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 [14C]H4(g) -133.53 -136.39 -2.86 [14C]H4 [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] [18O]2(g) -16.47 -18.76 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.41 -12.25 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.56 -6.85 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.34 -4.15 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.24 -9.55 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.19 -124.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.36 -39.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.47 -13.36 -2.89 O2 O[18O](g) -13.17 -16.06 -2.89 O[18O] Reaction step 12. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 12 6.0000e-003 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.56e-003 Calcite 3.50e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 2.15e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 4.42e-008 6.21e-009 1.24e-005 CaC[18O]3(s) 3.02e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.89e-005 5.48e-006 1.09e-002 Ca[13C]O2[18O](s) 2.39e-007 3.37e-008 6.73e-005 Ca[13C]O[18O]2(s) 4.91e-010 6.92e-011 1.38e-007 Ca[13C][18O]3(s) 3.36e-013 4.74e-014 9.45e-011 Ca[14C]O3(s) 1.52e-015 1.41e-016 4.28e-013 Ca[14C]O2[18O](s) 9.37e-018 8.65e-019 2.64e-015 Ca[14C]O[18O]2(s) 1.92e-020 1.78e-021 5.41e-018 Ca[14C][18O]3(s) 1.32e-023 1.22e-024 3.70e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9946 permil R(13C) 1.10785e-002 -9.0946 permil R(14C) 4.32422e-013 36.774 pmc R(18O) H2O(l) 1.99518e-003 -4.9961 permil R(18O) OH- 1.92122e-003 -41.883 permil R(18O) H3O+ 2.04132e-003 18.012 permil R(18O) O2(aq) 1.99518e-003 -4.9961 permil R(13C) CO2(aq) 1.09992e-002 -16.186 permil R(14C) CO2(aq) 4.26250e-013 36.249 pmc R(18O) CO2(aq) 2.07915e-003 36.878 permil R(18O) HCO3- 1.99518e-003 -4.9961 permil R(13C) HCO3- 1.10949e-002 -7.627 permil R(14C) HCO3- 4.33699e-013 36.883 pmc R(18O) CO3-2 1.99518e-003 -4.9961 permil R(13C) CO3-2 1.10790e-002 -9.0512 permil R(14C) CO3-2 4.32455e-013 36.777 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11169e-002 -5.6615 permil R(14C) Calcite 4.35419e-013 37.029 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2462e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6473e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.470e-005 6.451e-005 [14C] 2.525e-015 2.518e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.198 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.780e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.092 -124.091 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.050e-008 6.060e-008 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.022e-040 H2 3.011e-040 3.016e-040 -39.521 -39.521 0.001 (0) O(0) 9.151e-014 O2 4.557e-014 4.565e-014 -13.341 -13.341 0.001 (0) O[18O] 1.819e-016 1.822e-016 -15.740 -15.740 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.051 -126.050 0.001 (0) [13C](4) 6.470e-005 H[13C]O3- 5.219e-005 4.775e-005 -4.282 -4.321 -0.039 (0) [13C]O2 1.095e-005 1.097e-005 -4.960 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) H[13C]O[18O]O- 1.041e-007 9.526e-008 -6.982 -7.021 -0.039 (0) H[13C]O2[18O]- 1.041e-007 9.526e-008 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.041e-007 9.526e-008 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.050e-008 6.060e-008 -7.218 -7.218 0.001 (0) [13C]O[18O] 4.555e-008 4.562e-008 -7.342 -7.341 0.001 (0) [13C]O3-2 3.104e-008 2.174e-008 -7.508 -7.663 -0.155 (0) CaH[13C]O2[18O]+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.621e-010 3.627e-010 -9.441 -9.440 0.001 (0) H[13C][18O]O[18O]- 2.077e-010 1.901e-010 -9.682 -9.721 -0.039 (0) H[13C][18O]2O- 2.077e-010 1.901e-010 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.077e-010 1.901e-010 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-010 1.301e-010 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.462 -136.462 0.001 (0) [14C](4) 2.525e-015 H[14C]O3- 2.040e-015 1.866e-015 -14.690 -14.729 -0.039 (0) [14C]O2 4.245e-016 4.252e-016 -15.372 -15.371 0.001 (0) CaH[14C]O3+ 4.308e-017 3.952e-017 -16.366 -16.403 -0.037 (0) H[14C][18O]O2- 4.070e-018 3.724e-018 -17.390 -17.429 -0.039 (0) H[14C]O[18O]O- 4.070e-018 3.724e-018 -17.390 -17.429 -0.039 (0) H[14C]O2[18O]- 4.070e-018 3.724e-018 -17.390 -17.429 -0.039 (0) Ca[14C]O3 2.362e-018 2.365e-018 -17.627 -17.626 0.001 (0) [14C]O[18O] 1.765e-018 1.768e-018 -17.753 -17.753 0.001 (0) [14C]O3-2 1.211e-018 8.487e-019 -17.917 -18.071 -0.155 (0) CaH[14C]O2[18O]+ 8.595e-020 7.885e-020 -19.066 -19.103 -0.037 (0) CaH[14C][18O]O2+ 8.595e-020 7.885e-020 -19.066 -19.103 -0.037 (0) CaH[14C]O[18O]O+ 8.595e-020 7.885e-020 -19.066 -19.103 -0.037 (0) Ca[14C]O2[18O] 1.414e-020 1.416e-020 -19.850 -19.849 0.001 (0) H[14C][18O]2O- 8.121e-021 7.430e-021 -20.090 -20.129 -0.039 (0) H[14C][18O]O[18O]- 8.121e-021 7.430e-021 -20.090 -20.129 -0.039 (0) H[14C]O[18O]2- 8.121e-021 7.430e-021 -20.090 -20.129 -0.039 (0) [14C]O2[18O]-2 7.251e-021 5.080e-021 -20.140 -20.294 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.822e-016 O[18O] 1.819e-016 1.822e-016 -15.740 -15.740 0.001 (0) [18O]2 1.814e-019 1.817e-019 -18.741 -18.741 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.19 -126.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.27 -20.77 -1.50 [14C][18O]2 [14C]H4(g) -133.60 -136.46 -2.86 [14C]H4 [14C]O2(g) -13.90 -15.37 -1.47 [14C]O2 [14C]O[18O](g) -16.28 -18.07 -1.79 [14C]O[18O] [18O]2(g) -16.45 -18.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.43 -12.28 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.58 -6.88 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.37 -4.18 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.27 -9.58 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.23 -124.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.37 -39.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.45 -13.34 -2.89 O2 O[18O](g) -13.15 -16.04 -2.89 O[18O] Reaction step 13. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 13 6.5000e-003 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 4.06e-003 Calcite 3.99e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 2.46e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 5.04e-008 6.21e-009 1.24e-005 CaC[18O]3(s) 3.45e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.43e-005 5.48e-006 1.09e-002 Ca[13C]O2[18O](s) 2.73e-007 3.38e-008 6.73e-005 Ca[13C]O[18O]2(s) 5.60e-010 6.93e-011 1.38e-007 Ca[13C][18O]3(s) 3.83e-013 4.74e-014 9.45e-011 Ca[14C]O3(s) 1.65e-015 1.26e-016 4.06e-013 Ca[14C]O2[18O](s) 1.01e-017 7.78e-019 2.50e-015 Ca[14C]O[18O]2(s) 2.08e-020 1.60e-021 5.14e-018 Ca[14C][18O]3(s) 1.43e-023 1.09e-024 3.51e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9944 permil R(13C) 1.10829e-002 -8.7063 permil R(14C) 4.10592e-013 34.918 pmc R(18O) H2O(l) 1.99518e-003 -4.9959 permil R(18O) OH- 1.92122e-003 -41.883 permil R(18O) H3O+ 2.04132e-003 18.012 permil R(18O) O2(aq) 1.99518e-003 -4.9959 permil R(13C) CO2(aq) 1.10035e-002 -15.801 permil R(14C) CO2(aq) 4.04732e-013 34.419 pmc R(18O) CO2(aq) 2.07915e-003 36.878 permil R(18O) HCO3- 1.99518e-003 -4.9959 permil R(13C) HCO3- 1.10993e-002 -7.2382 permil R(14C) HCO3- 4.11805e-013 35.021 pmc R(18O) CO3-2 1.99518e-003 -4.9959 permil R(13C) CO3-2 1.10833e-002 -8.6629 permil R(14C) CO3-2 4.10624e-013 34.92 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11213e-002 -5.2719 permil R(14C) Calcite 4.13438e-013 35.16 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2595e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7596e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.473e-005 6.454e-005 [14C] 2.398e-015 2.391e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.232 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.790e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.366 -124.366 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.053e-008 6.062e-008 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.142e-040 H2 2.571e-040 2.575e-040 -39.590 -39.589 0.001 (0) O(0) 1.255e-013 O2 6.249e-014 6.259e-014 -13.204 -13.203 0.001 (0) O[18O] 2.494e-016 2.498e-016 -15.603 -15.602 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.325 -126.324 0.001 (0) [13C](4) 6.473e-005 H[13C]O3- 5.221e-005 4.776e-005 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-005 1.098e-005 -4.960 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) H[13C]O2[18O]- 1.042e-007 9.530e-008 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.042e-007 9.530e-008 -6.982 -7.021 -0.039 (0) H[13C]O[18O]O- 1.042e-007 9.530e-008 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.053e-008 6.062e-008 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.557e-008 4.564e-008 -7.341 -7.341 0.001 (0) [13C]O3-2 3.105e-008 2.175e-008 -7.508 -7.663 -0.155 (0) CaH[13C]O[18O]O+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.623e-010 3.629e-010 -9.441 -9.440 0.001 (0) H[13C][18O]O[18O]- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) H[13C][18O]2O- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-010 1.302e-010 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.759 -136.758 0.001 (0) [14C](4) 2.398e-015 H[14C]O3- 1.937e-015 1.772e-015 -14.713 -14.752 -0.039 (0) [14C]O2 4.031e-016 4.037e-016 -15.395 -15.394 0.001 (0) CaH[14C]O3+ 4.090e-017 3.752e-017 -16.388 -16.426 -0.037 (0) H[14C][18O]O2- 3.865e-018 3.536e-018 -17.413 -17.452 -0.039 (0) H[14C]O[18O]O- 3.865e-018 3.536e-018 -17.413 -17.452 -0.039 (0) H[14C]O2[18O]- 3.865e-018 3.536e-018 -17.413 -17.452 -0.039 (0) Ca[14C]O3 2.242e-018 2.246e-018 -17.649 -17.649 0.001 (0) [14C]O[18O] 1.676e-018 1.679e-018 -17.776 -17.775 0.001 (0) [14C]O3-2 1.150e-018 8.058e-019 -17.939 -18.094 -0.155 (0) CaH[14C]O2[18O]+ 8.161e-020 7.486e-020 -19.088 -19.126 -0.037 (0) CaH[14C][18O]O2+ 8.161e-020 7.486e-020 -19.088 -19.126 -0.037 (0) CaH[14C]O[18O]O+ 8.161e-020 7.486e-020 -19.088 -19.126 -0.037 (0) Ca[14C]O2[18O] 1.342e-020 1.344e-020 -19.872 -19.871 0.001 (0) H[14C][18O]O[18O]- 7.711e-021 7.054e-021 -20.113 -20.152 -0.039 (0) H[14C]O[18O]2- 7.711e-021 7.054e-021 -20.113 -20.152 -0.039 (0) H[14C][18O]2O- 7.711e-021 7.054e-021 -20.113 -20.152 -0.039 (0) [14C]O2[18O]-2 6.885e-021 4.823e-021 -20.162 -20.317 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.499e-016 O[18O] 2.494e-016 2.498e-016 -15.603 -15.602 0.001 (0) [18O]2 2.488e-019 2.492e-019 -18.604 -18.604 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.29 -20.79 -1.50 [14C][18O]2 [14C]H4(g) -133.90 -136.76 -2.86 [14C]H4 [14C]O2(g) -13.93 -15.39 -1.47 [14C]O2 [14C]O[18O](g) -16.31 -18.09 -1.79 [14C]O[18O] [18O]2(g) -16.31 -18.60 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.45 -12.30 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.60 -6.90 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.39 -4.20 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.29 -9.60 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.51 -124.37 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.44 -39.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.31 -13.20 -2.89 O2 O[18O](g) -13.01 -15.90 -2.89 O[18O] Reaction step 14. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 14 7.0000e-003 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 4.56e-003 Calcite 4.48e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 2.76e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 5.66e-008 6.21e-009 1.24e-005 CaC[18O]3(s) 3.87e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.98e-005 5.48e-006 1.09e-002 Ca[13C]O2[18O](s) 3.07e-007 3.38e-008 6.73e-005 Ca[13C]O[18O]2(s) 6.30e-010 6.93e-011 1.38e-007 Ca[13C][18O]3(s) 4.31e-013 4.74e-014 9.46e-011 Ca[14C]O3(s) 1.76e-015 1.14e-016 3.87e-013 Ca[14C]O2[18O](s) 1.09e-017 7.03e-019 2.38e-015 Ca[14C]O[18O]2(s) 2.23e-020 1.44e-021 4.89e-018 Ca[14C][18O]3(s) 1.52e-023 9.88e-025 3.35e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9943 permil R(13C) 1.10868e-002 -8.3553 permil R(14C) 3.90860e-013 33.24 pmc R(18O) H2O(l) 1.99518e-003 -4.9958 permil R(18O) OH- 1.92122e-003 -41.883 permil R(18O) H3O+ 2.04132e-003 18.012 permil R(18O) O2(aq) 1.99518e-003 -4.9958 permil R(13C) CO2(aq) 1.10074e-002 -15.452 permil R(14C) CO2(aq) 3.85281e-013 32.765 pmc R(18O) CO2(aq) 2.07915e-003 36.878 permil R(18O) HCO3- 1.99518e-003 -4.9958 permil R(13C) HCO3- 1.11032e-002 -6.8866 permil R(14C) HCO3- 3.92014e-013 33.338 pmc R(18O) CO3-2 1.99518e-003 -4.9958 permil R(13C) CO3-2 1.10873e-002 -8.3119 permil R(14C) CO3-2 3.90890e-013 33.242 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11252e-002 -4.9196 permil R(14C) Calcite 3.93569e-013 33.47 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2895e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6314e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.475e-005 6.456e-005 [14C] 2.283e-015 2.276e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.225 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.784e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.312 -124.311 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.307e-040 H2 2.653e-040 2.658e-040 -39.576 -39.575 0.001 (0) O(0) 1.178e-013 O2 5.868e-014 5.878e-014 -13.231 -13.231 0.001 (0) O[18O] 2.342e-016 2.346e-016 -15.630 -15.630 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.270 -126.269 0.001 (0) [13C](4) 6.475e-005 H[13C]O3- 5.223e-005 4.778e-005 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-005 1.098e-005 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) H[13C][18O]O2- 1.042e-007 9.533e-008 -6.982 -7.021 -0.039 (0) H[13C]O[18O]O- 1.042e-007 9.533e-008 -6.982 -7.021 -0.039 (0) H[13C]O2[18O]- 1.042e-007 9.533e-008 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.558e-008 4.566e-008 -7.341 -7.340 0.001 (0) [13C]O3-2 3.106e-008 2.176e-008 -7.508 -7.662 -0.155 (0) CaH[13C][18O]O2+ 2.200e-009 2.019e-009 -8.657 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.200e-009 2.019e-009 -8.657 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.200e-009 2.019e-009 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.624e-010 3.630e-010 -9.441 -9.440 0.001 (0) H[13C][18O]O[18O]- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) H[13C][18O]2O- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.859e-010 1.302e-010 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.726 -136.725 0.001 (0) [14C](4) 2.283e-015 H[14C]O3- 1.844e-015 1.687e-015 -14.734 -14.773 -0.039 (0) [14C]O2 3.837e-016 3.843e-016 -15.416 -15.415 0.001 (0) CaH[14C]O3+ 3.894e-017 3.572e-017 -16.410 -16.447 -0.037 (0) H[14C][18O]O2- 3.679e-018 3.366e-018 -17.434 -17.473 -0.039 (0) H[14C]O[18O]O- 3.679e-018 3.366e-018 -17.434 -17.473 -0.039 (0) H[14C]O2[18O]- 3.679e-018 3.366e-018 -17.434 -17.473 -0.039 (0) Ca[14C]O3 2.135e-018 2.138e-018 -17.671 -17.670 0.001 (0) [14C]O[18O] 1.595e-018 1.598e-018 -17.797 -17.796 0.001 (0) [14C]O3-2 1.095e-018 7.671e-019 -17.961 -18.115 -0.155 (0) CaH[14C]O2[18O]+ 7.769e-020 7.127e-020 -19.110 -19.147 -0.037 (0) CaH[14C][18O]O2+ 7.769e-020 7.127e-020 -19.110 -19.147 -0.037 (0) CaH[14C]O[18O]O+ 7.769e-020 7.127e-020 -19.110 -19.147 -0.037 (0) Ca[14C]O2[18O] 1.278e-020 1.280e-020 -19.894 -19.893 0.001 (0) H[14C]O[18O]2- 7.340e-021 6.715e-021 -20.134 -20.173 -0.039 (0) H[14C][18O]2O- 7.340e-021 6.715e-021 -20.134 -20.173 -0.039 (0) H[14C][18O]O[18O]- 7.340e-021 6.715e-021 -20.134 -20.173 -0.039 (0) [14C]O2[18O]-2 6.554e-021 4.592e-021 -20.183 -20.338 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.346e-016 O[18O] 2.342e-016 2.346e-016 -15.630 -15.630 0.001 (0) [18O]2 2.336e-019 2.340e-019 -18.632 -18.631 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.41 -126.27 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.31 -20.82 -1.50 [14C][18O]2 [14C]H4(g) -133.87 -136.73 -2.86 [14C]H4 [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] [18O]2(g) -16.34 -18.63 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.48 -12.32 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.62 -6.92 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.41 -4.22 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.31 -9.62 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.45 -124.31 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.43 -39.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.34 -13.23 -2.89 O2 O[18O](g) -13.04 -15.93 -2.89 O[18O] Reaction step 15. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 15 7.5000e-003 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.06e-003 Calcite 4.97e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 3.06e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.28e-008 6.21e-009 1.24e-005 CaC[18O]3(s) 4.30e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.53e-005 5.49e-006 1.09e-002 Ca[13C]O2[18O](s) 3.41e-007 3.38e-008 6.74e-005 Ca[13C]O[18O]2(s) 6.99e-010 6.93e-011 1.38e-007 Ca[13C][18O]3(s) 4.78e-013 4.74e-014 9.46e-011 Ca[14C]O3(s) 1.87e-015 1.04e-016 3.69e-013 Ca[14C]O2[18O](s) 1.15e-017 6.39e-019 2.27e-015 Ca[14C]O[18O]2(s) 2.36e-020 1.31e-021 4.67e-018 Ca[14C][18O]3(s) 1.61e-023 8.97e-025 3.19e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9941 permil R(13C) 1.10904e-002 -8.0364 permil R(14C) 3.72937e-013 31.715 pmc R(18O) H2O(l) 1.99518e-003 -4.9957 permil R(18O) OH- 1.92122e-003 -41.883 permil R(18O) H3O+ 2.04132e-003 18.012 permil R(18O) O2(aq) 1.99518e-003 -4.9957 permil R(13C) CO2(aq) 1.10110e-002 -15.135 permil R(14C) CO2(aq) 3.67615e-013 31.263 pmc R(18O) CO2(aq) 2.07915e-003 36.878 permil R(18O) HCO3- 1.99518e-003 -4.9957 permil R(13C) HCO3- 1.11068e-002 -6.5673 permil R(14C) HCO3- 3.74039e-013 31.809 pmc R(18O) CO3-2 1.99518e-003 -4.9957 permil R(13C) CO3-2 1.10908e-002 -7.993 permil R(14C) CO3-2 3.72966e-013 31.718 pmc R(18O) Calcite 2.05262e-003 23.651 permil R(13C) Calcite 1.11288e-002 -4.5996 permil R(14C) Calcite 3.75522e-013 31.935 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2761e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6998e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.477e-005 6.458e-005 [14C] 2.178e-015 2.172e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.183 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.800e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.976 -123.975 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.057e-008 6.067e-008 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.438e-040 H2 3.219e-040 3.224e-040 -39.492 -39.492 0.001 (0) O(0) 8.006e-014 O2 3.987e-014 3.994e-014 -13.399 -13.399 0.001 (0) O[18O] 1.591e-016 1.594e-016 -15.798 -15.798 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.934 -125.934 0.001 (0) [13C](4) 6.477e-005 H[13C]O3- 5.224e-005 4.780e-005 -4.282 -4.321 -0.039 (0) [13C]O2 1.097e-005 1.098e-005 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) H[13C]O[18O]O- 1.042e-007 9.536e-008 -6.982 -7.021 -0.039 (0) H[13C]O2[18O]- 1.042e-007 9.536e-008 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.042e-007 9.536e-008 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.057e-008 6.067e-008 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.560e-008 4.567e-008 -7.341 -7.340 0.001 (0) [13C]O3-2 3.107e-008 2.177e-008 -7.508 -7.662 -0.155 (0) CaH[13C]O2[18O]+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.625e-010 3.631e-010 -9.441 -9.440 0.001 (0) H[13C][18O]O[18O]- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) H[13C][18O]2O- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.860e-010 1.303e-010 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.411 -136.410 0.001 (0) [14C](4) 2.178e-015 H[14C]O3- 1.759e-015 1.610e-015 -14.755 -14.793 -0.039 (0) [14C]O2 3.661e-016 3.667e-016 -15.436 -15.436 0.001 (0) CaH[14C]O3+ 3.715e-017 3.408e-017 -16.430 -16.467 -0.037 (0) H[14C][18O]O2- 3.510e-018 3.211e-018 -17.455 -17.493 -0.039 (0) H[14C]O[18O]O- 3.510e-018 3.211e-018 -17.455 -17.493 -0.039 (0) H[14C]O2[18O]- 3.510e-018 3.211e-018 -17.455 -17.493 -0.039 (0) Ca[14C]O3 2.037e-018 2.040e-018 -17.691 -17.690 0.001 (0) [14C]O[18O] 1.522e-018 1.525e-018 -17.817 -17.817 0.001 (0) [14C]O3-2 1.045e-018 7.319e-019 -17.981 -18.136 -0.155 (0) CaH[14C]O2[18O]+ 7.413e-020 6.800e-020 -19.130 -19.168 -0.037 (0) CaH[14C][18O]O2+ 7.413e-020 6.800e-020 -19.130 -19.168 -0.037 (0) CaH[14C]O[18O]O+ 7.413e-020 6.800e-020 -19.130 -19.168 -0.037 (0) Ca[14C]O2[18O] 1.219e-020 1.221e-020 -19.914 -19.913 0.001 (0) H[14C][18O]2O- 7.004e-021 6.407e-021 -20.155 -20.193 -0.039 (0) H[14C][18O]O[18O]- 7.004e-021 6.407e-021 -20.155 -20.193 -0.039 (0) H[14C]O[18O]2- 7.004e-021 6.407e-021 -20.155 -20.193 -0.039 (0) [14C]O2[18O]-2 6.254e-021 4.381e-021 -20.204 -20.358 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.594e-016 O[18O] 1.591e-016 1.594e-016 -15.798 -15.798 0.001 (0) [18O]2 1.587e-019 1.590e-019 -18.799 -18.799 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.33 -20.84 -1.50 [14C][18O]2 [14C]H4(g) -133.55 -136.41 -2.86 [14C]H4 [14C]O2(g) -13.97 -15.44 -1.47 [14C]O2 [14C]O[18O](g) -16.35 -18.14 -1.79 [14C]O[18O] [18O]2(g) -16.51 -18.80 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.50 -12.34 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.64 -6.94 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.43 -4.24 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.33 -9.64 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.12 -123.98 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.34 -39.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.51 -13.40 -2.89 O2 O[18O](g) -13.21 -16.10 -2.89 O[18O] Reaction step 16. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 16 8.0000e-003 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 5.56e-003 Calcite 5.46e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 3.36e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 6.90e-008 6.21e-009 1.24e-005 CaC[18O]3(s) 4.72e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 6.08e-005 5.49e-006 1.09e-002 Ca[13C]O2[18O](s) 3.74e-007 3.38e-008 6.74e-005 Ca[13C]O[18O]2(s) 7.68e-010 6.94e-011 1.38e-007 Ca[13C][18O]3(s) 5.26e-013 4.75e-014 9.46e-011 Ca[14C]O3(s) 1.96e-015 9.46e-017 3.53e-013 Ca[14C]O2[18O](s) 1.21e-017 5.83e-019 2.17e-015 Ca[14C]O[18O]2(s) 2.48e-020 1.20e-021 4.46e-018 Ca[14C][18O]3(s) 1.70e-023 8.18e-025 3.05e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.994 permil R(13C) 1.10936e-002 -7.7455 permil R(14C) 3.56587e-013 30.325 pmc R(18O) H2O(l) 1.99518e-003 -4.9955 permil R(18O) OH- 1.92122e-003 -41.883 permil R(18O) H3O+ 2.04132e-003 18.012 permil R(18O) O2(aq) 1.99518e-003 -4.9955 permil R(13C) CO2(aq) 1.10142e-002 -14.847 permil R(14C) CO2(aq) 3.51497e-013 29.892 pmc R(18O) CO2(aq) 2.07915e-003 36.878 permil R(18O) HCO3- 1.99518e-003 -4.9955 permil R(13C) HCO3- 1.11100e-002 -6.2759 permil R(14C) HCO3- 3.57640e-013 30.414 pmc R(18O) CO3-2 1.99518e-003 -4.9955 permil R(13C) CO3-2 1.10941e-002 -7.702 permil R(14C) CO3-2 3.56614e-013 30.327 pmc R(18O) Calcite 2.05262e-003 23.651 permil R(13C) Calcite 1.11320e-002 -4.3077 permil R(14C) Calcite 3.59058e-013 30.535 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2491e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 1.1102e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6652e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.479e-005 6.460e-005 [14C] 2.083e-015 2.076e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.227 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.815e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.327 -124.326 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-006 1.012e-006 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.260e-040 H2 2.630e-040 2.634e-040 -39.580 -39.579 0.001 (0) O(0) 1.199e-013 O2 5.974e-014 5.983e-014 -13.224 -13.223 0.001 (0) O[18O] 2.384e-016 2.388e-016 -15.623 -15.622 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.285 -126.285 0.001 (0) [13C](4) 6.479e-005 H[13C]O3- 5.226e-005 4.781e-005 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-006 1.012e-006 -5.957 -5.995 -0.037 (0) H[13C]O2[18O]- 1.043e-007 9.539e-008 -6.982 -7.020 -0.039 (0) H[13C][18O]O2- 1.043e-007 9.539e-008 -6.982 -7.020 -0.039 (0) H[13C]O[18O]O- 1.043e-007 9.539e-008 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.561e-008 4.569e-008 -7.341 -7.340 0.001 (0) [13C]O3-2 3.108e-008 2.177e-008 -7.508 -7.662 -0.155 (0) CaH[13C]O[18O]O+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.626e-010 3.632e-010 -9.441 -9.440 0.001 (0) H[13C][18O]O[18O]- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) H[13C][18O]2O- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.860e-010 1.303e-010 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.781 -136.781 0.001 (0) [14C](4) 2.083e-015 H[14C]O3- 1.682e-015 1.539e-015 -14.774 -14.813 -0.039 (0) [14C]O2 3.500e-016 3.506e-016 -15.456 -15.455 0.001 (0) CaH[14C]O3+ 3.552e-017 3.259e-017 -16.449 -16.487 -0.037 (0) H[14C][18O]O2- 3.356e-018 3.071e-018 -17.474 -17.513 -0.039 (0) H[14C]O[18O]O- 3.356e-018 3.071e-018 -17.474 -17.513 -0.039 (0) H[14C]O2[18O]- 3.356e-018 3.071e-018 -17.474 -17.513 -0.039 (0) Ca[14C]O3 1.947e-018 1.951e-018 -17.711 -17.710 0.001 (0) [14C]O[18O] 1.456e-018 1.458e-018 -17.837 -17.836 0.001 (0) [14C]O3-2 9.990e-019 6.998e-019 -18.000 -18.155 -0.155 (0) CaH[14C]O2[18O]+ 7.088e-020 6.502e-020 -19.150 -19.187 -0.037 (0) CaH[14C][18O]O2+ 7.088e-020 6.502e-020 -19.150 -19.187 -0.037 (0) CaH[14C]O[18O]O+ 7.088e-020 6.502e-020 -19.150 -19.187 -0.037 (0) Ca[14C]O2[18O] 1.166e-020 1.168e-020 -19.933 -19.933 0.001 (0) H[14C][18O]O[18O]- 6.697e-021 6.127e-021 -20.174 -20.213 -0.039 (0) H[14C]O[18O]2- 6.697e-021 6.127e-021 -20.174 -20.213 -0.039 (0) H[14C][18O]2O- 6.697e-021 6.127e-021 -20.174 -20.213 -0.039 (0) [14C]O2[18O]-2 5.980e-021 4.189e-021 -20.223 -20.378 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.388e-016 O[18O] 2.384e-016 2.388e-016 -15.623 -15.622 0.001 (0) [18O]2 2.378e-019 2.382e-019 -18.624 -18.623 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.42 -126.28 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.35 -20.86 -1.50 [14C][18O]2 [14C]H4(g) -133.92 -136.78 -2.86 [14C]H4 [14C]O2(g) -13.99 -15.46 -1.47 [14C]O2 [14C]O[18O](g) -16.37 -18.16 -1.79 [14C]O[18O] [18O]2(g) -16.33 -18.62 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.52 -12.36 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.66 -6.96 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.45 -4.26 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.35 -9.66 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.47 -124.33 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.43 -39.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.33 -13.22 -2.89 O2 O[18O](g) -13.03 -15.92 -2.89 O[18O] Reaction step 17. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 17 8.5000e-003 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 6.06e-003 Calcite 5.95e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 3.67e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 7.52e-008 6.21e-009 1.24e-005 CaC[18O]3(s) 5.15e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 6.63e-005 5.49e-006 1.09e-002 Ca[13C]O2[18O](s) 4.08e-007 3.38e-008 6.74e-005 Ca[13C]O[18O]2(s) 8.38e-010 6.94e-011 1.38e-007 Ca[13C][18O]3(s) 5.73e-013 4.75e-014 9.47e-011 Ca[14C]O3(s) 2.05e-015 8.67e-017 3.38e-013 Ca[14C]O2[18O](s) 1.26e-017 5.34e-019 2.08e-015 Ca[14C]O[18O]2(s) 2.59e-020 1.10e-021 4.27e-018 Ca[14C][18O]3(s) 1.77e-023 7.50e-025 2.92e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9939 permil R(13C) 1.10966e-002 -7.4789 permil R(14C) 3.41609e-013 29.051 pmc R(18O) H2O(l) 1.99518e-003 -4.9954 permil R(18O) OH- 1.92122e-003 -41.883 permil R(18O) H3O+ 2.04132e-003 18.012 permil R(18O) O2(aq) 1.99518e-003 -4.9954 permil R(13C) CO2(aq) 1.10172e-002 -14.582 permil R(14C) CO2(aq) 3.36734e-013 28.637 pmc R(18O) CO2(aq) 2.07915e-003 36.878 permil R(18O) HCO3- 1.99518e-003 -4.9954 permil R(13C) HCO3- 1.11130e-002 -6.0089 permil R(14C) HCO3- 3.42618e-013 29.137 pmc R(18O) CO3-2 1.99518e-003 -4.9954 permil R(13C) CO3-2 1.10971e-002 -7.4354 permil R(14C) CO3-2 3.41636e-013 29.053 pmc R(18O) Calcite 2.05262e-003 23.651 permil R(13C) Calcite 1.11350e-002 -4.0402 permil R(14C) Calcite 3.43977e-013 29.253 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2423e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7072e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.481e-005 6.462e-005 [14C] 1.995e-015 1.989e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.230 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.822e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.354 -124.353 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.060e-008 6.070e-008 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.180e-040 H2 2.590e-040 2.594e-040 -39.587 -39.586 0.001 (0) O(0) 1.237e-013 O2 6.158e-014 6.168e-014 -13.211 -13.210 0.001 (0) O[18O] 2.457e-016 2.461e-016 -15.610 -15.609 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.312 -126.311 0.001 (0) [13C](4) 6.481e-005 H[13C]O3- 5.227e-005 4.782e-005 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.995 -0.037 (0) H[13C][18O]O2- 1.043e-007 9.541e-008 -6.982 -7.020 -0.039 (0) H[13C]O[18O]O- 1.043e-007 9.541e-008 -6.982 -7.020 -0.039 (0) H[13C]O2[18O]- 1.043e-007 9.541e-008 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.060e-008 6.070e-008 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.562e-008 4.570e-008 -7.341 -7.340 0.001 (0) [13C]O3-2 3.109e-008 2.178e-008 -7.507 -7.662 -0.155 (0) CaH[13C][18O]O2+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.627e-010 3.633e-010 -9.440 -9.440 0.001 (0) H[13C][18O]O[18O]- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) H[13C][18O]2O- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) H[13C]O[18O]2- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-010 1.304e-010 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.826 -136.826 0.001 (0) [14C](4) 1.995e-015 H[14C]O3- 1.612e-015 1.474e-015 -14.793 -14.831 -0.039 (0) [14C]O2 3.353e-016 3.359e-016 -15.475 -15.474 0.001 (0) CaH[14C]O3+ 3.403e-017 3.122e-017 -16.468 -16.506 -0.037 (0) H[14C][18O]O2- 3.215e-018 2.942e-018 -17.493 -17.531 -0.039 (0) H[14C]O[18O]O- 3.215e-018 2.942e-018 -17.493 -17.531 -0.039 (0) H[14C]O2[18O]- 3.215e-018 2.942e-018 -17.493 -17.531 -0.039 (0) Ca[14C]O3 1.866e-018 1.869e-018 -17.729 -17.728 0.001 (0) [14C]O[18O] 1.394e-018 1.397e-018 -17.856 -17.855 0.001 (0) [14C]O3-2 9.570e-019 6.704e-019 -18.019 -18.174 -0.155 (0) CaH[14C]O2[18O]+ 6.790e-020 6.229e-020 -19.168 -19.206 -0.037 (0) CaH[14C][18O]O2+ 6.790e-020 6.229e-020 -19.168 -19.206 -0.037 (0) CaH[14C]O[18O]O+ 6.790e-020 6.229e-020 -19.168 -19.206 -0.037 (0) Ca[14C]O2[18O] 1.117e-020 1.119e-020 -19.952 -19.951 0.001 (0) H[14C]O[18O]2- 6.415e-021 5.869e-021 -20.193 -20.231 -0.039 (0) H[14C][18O]2O- 6.415e-021 5.869e-021 -20.193 -20.231 -0.039 (0) H[14C][18O]O[18O]- 6.415e-021 5.869e-021 -20.193 -20.231 -0.039 (0) [14C]O2[18O]-2 5.728e-021 4.013e-021 -20.242 -20.397 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.462e-016 O[18O] 2.457e-016 2.461e-016 -15.610 -15.609 0.001 (0) [18O]2 2.451e-019 2.455e-019 -18.611 -18.610 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.45 -126.31 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.37 -20.87 -1.50 [14C][18O]2 [14C]H4(g) -133.97 -136.83 -2.86 [14C]H4 [14C]O2(g) -14.01 -15.47 -1.47 [14C]O2 [14C]O[18O](g) -16.39 -18.17 -1.79 [14C]O[18O] [18O]2(g) -16.32 -18.61 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.53 -12.38 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.68 -6.98 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.47 -4.28 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.37 -9.68 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.49 -124.35 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.44 -39.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.32 -13.21 -2.89 O2 O[18O](g) -13.02 -15.91 -2.89 O[18O] Reaction step 18. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 18 9.0000e-003 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 6.56e-003 Calcite 6.44e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 3.97e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 8.15e-008 6.21e-009 1.24e-005 CaC[18O]3(s) 5.57e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 7.18e-005 5.49e-006 1.09e-002 Ca[13C]O2[18O](s) 4.42e-007 3.38e-008 6.74e-005 Ca[13C]O[18O]2(s) 9.07e-010 6.94e-011 1.38e-007 Ca[13C][18O]3(s) 6.21e-013 4.75e-014 9.47e-011 Ca[14C]O3(s) 2.13e-015 7.97e-017 3.24e-013 Ca[14C]O2[18O](s) 1.31e-017 4.91e-019 2.00e-015 Ca[14C]O[18O]2(s) 2.69e-020 1.01e-021 4.10e-018 Ca[14C][18O]3(s) 1.84e-023 6.89e-025 2.81e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9937 permil R(13C) 1.10993e-002 -7.2338 permil R(14C) 3.27839e-013 27.88 pmc R(18O) H2O(l) 1.99518e-003 -4.9952 permil R(18O) OH- 1.92122e-003 -41.882 permil R(18O) H3O+ 2.04132e-003 18.013 permil R(18O) O2(aq) 1.99518e-003 -4.9952 permil R(13C) CO2(aq) 1.10199e-002 -14.339 permil R(14C) CO2(aq) 3.23160e-013 27.482 pmc R(18O) CO2(aq) 2.07915e-003 36.879 permil R(18O) HCO3- 1.99518e-003 -4.9952 permil R(13C) HCO3- 1.11158e-002 -5.7634 permil R(14C) HCO3- 3.28808e-013 27.963 pmc R(18O) CO3-2 1.99518e-003 -4.9952 permil R(13C) CO3-2 1.10998e-002 -7.1903 permil R(14C) CO3-2 3.27865e-013 27.882 pmc R(18O) Calcite 2.05262e-003 23.651 permil R(13C) Calcite 1.11378e-002 -3.7942 permil R(14C) Calcite 3.30111e-013 28.073 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -8.8818e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6039e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.482e-005 6.463e-005 [14C] 1.915e-015 1.909e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.241 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.839e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.438 -124.437 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.935e-040 H2 2.467e-040 2.472e-040 -39.608 -39.607 0.001 (0) O(0) 1.363e-013 O2 6.786e-014 6.797e-014 -13.168 -13.168 0.001 (0) O[18O] 2.708e-016 2.712e-016 -15.567 -15.567 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.396 -126.395 0.001 (0) [13C](4) 6.482e-005 H[13C]O3- 5.229e-005 4.783e-005 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) H[13C]O[18O]O- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) H[13C]O2[18O]- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) H[13C][18O]O2- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.563e-008 4.571e-008 -7.341 -7.340 0.001 (0) [13C]O3-2 3.109e-008 2.178e-008 -7.507 -7.662 -0.155 (0) CaH[13C]O2[18O]+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.628e-010 3.634e-010 -9.440 -9.440 0.001 (0) H[13C][18O]O[18O]- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) H[13C][18O]2O- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) H[13C]O[18O]2- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-010 1.304e-010 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.929 -136.928 0.001 (0) [14C](4) 1.915e-015 H[14C]O3- 1.547e-015 1.415e-015 -14.811 -14.849 -0.039 (0) [14C]O2 3.218e-016 3.223e-016 -15.492 -15.492 0.001 (0) CaH[14C]O3+ 3.266e-017 2.996e-017 -16.486 -16.523 -0.037 (0) H[14C][18O]O2- 3.086e-018 2.823e-018 -17.511 -17.549 -0.039 (0) H[14C]O[18O]O- 3.086e-018 2.823e-018 -17.511 -17.549 -0.039 (0) H[14C]O2[18O]- 3.086e-018 2.823e-018 -17.511 -17.549 -0.039 (0) Ca[14C]O3 1.790e-018 1.793e-018 -17.747 -17.746 0.001 (0) [14C]O[18O] 1.338e-018 1.340e-018 -17.873 -17.873 0.001 (0) [14C]O3-2 9.185e-019 6.434e-019 -18.037 -18.192 -0.155 (0) CaH[14C]O2[18O]+ 6.516e-020 5.977e-020 -19.186 -19.223 -0.037 (0) CaH[14C][18O]O2+ 6.516e-020 5.977e-020 -19.186 -19.223 -0.037 (0) CaH[14C]O[18O]O+ 6.516e-020 5.977e-020 -19.186 -19.223 -0.037 (0) Ca[14C]O2[18O] 1.072e-020 1.073e-020 -19.970 -19.969 0.001 (0) H[14C][18O]2O- 6.157e-021 5.633e-021 -20.211 -20.249 -0.039 (0) H[14C][18O]O[18O]- 6.157e-021 5.633e-021 -20.211 -20.249 -0.039 (0) H[14C]O[18O]2- 6.157e-021 5.633e-021 -20.211 -20.249 -0.039 (0) [14C]O2[18O]-2 5.497e-021 3.851e-021 -20.260 -20.414 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.713e-016 O[18O] 2.708e-016 2.712e-016 -15.567 -15.567 0.001 (0) [18O]2 2.701e-019 2.706e-019 -18.568 -18.568 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 [14C]H4(g) -134.07 -136.93 -2.86 [14C]H4 [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] [18O]2(g) -16.28 -18.57 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.55 -12.40 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.70 -7.00 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.49 -4.30 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.39 -9.70 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.58 -124.44 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.46 -39.61 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.28 -13.17 -2.89 O2 O[18O](g) -12.98 -15.87 -2.89 O[18O] Reaction step 19. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 19 9.5000e-003 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 7.06e-003 Calcite 6.94e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 4.27e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 8.77e-008 6.21e-009 1.24e-005 CaC[18O]3(s) 6.00e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 7.73e-005 5.49e-006 1.10e-002 Ca[13C]O2[18O](s) 4.76e-007 3.38e-008 6.74e-005 Ca[13C]O[18O]2(s) 9.77e-010 6.94e-011 1.38e-007 Ca[13C][18O]3(s) 6.68e-013 4.75e-014 9.47e-011 Ca[14C]O3(s) 2.20e-015 7.35e-017 3.12e-013 Ca[14C]O2[18O](s) 1.36e-017 4.53e-019 1.92e-015 Ca[14C]O[18O]2(s) 2.78e-020 9.29e-022 3.94e-018 Ca[14C][18O]3(s) 1.90e-023 6.36e-025 2.70e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9936 permil R(13C) 1.11019e-002 -7.0076 permil R(14C) 3.15136e-013 26.8 pmc R(18O) H2O(l) 1.99518e-003 -4.9951 permil R(18O) OH- 1.92122e-003 -41.882 permil R(18O) H3O+ 2.04132e-003 18.013 permil R(18O) O2(aq) 1.99518e-003 -4.9951 permil R(13C) CO2(aq) 1.10224e-002 -14.114 permil R(14C) CO2(aq) 3.10639e-013 26.417 pmc R(18O) CO2(aq) 2.07915e-003 36.879 permil R(18O) HCO3- 1.99518e-003 -4.9951 permil R(13C) HCO3- 1.11183e-002 -5.537 permil R(14C) HCO3- 3.16067e-013 26.879 pmc R(18O) CO3-2 1.99518e-003 -4.9951 permil R(13C) CO3-2 1.11023e-002 -6.9641 permil R(14C) CO3-2 3.15161e-013 26.802 pmc R(18O) Calcite 2.05263e-003 23.651 permil R(13C) Calcite 1.11403e-002 -3.5673 permil R(14C) Calcite 3.17321e-013 26.986 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2337e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 0 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7356e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.484e-005 6.465e-005 [14C] 1.840e-015 1.835e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.254 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.835e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.542 -124.542 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.063e-008 6.073e-008 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.647e-040 H2 2.323e-040 2.327e-040 -39.634 -39.633 0.001 (0) O(0) 1.537e-013 O2 7.653e-014 7.666e-014 -13.116 -13.115 0.001 (0) O[18O] 3.054e-016 3.059e-016 -15.515 -15.514 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.500 -126.499 0.001 (0) [13C](4) 6.484e-005 H[13C]O3- 5.230e-005 4.785e-005 -4.282 -4.320 -0.039 (0) [13C]O2 1.098e-005 1.099e-005 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) H[13C]O2[18O]- 1.043e-007 9.546e-008 -6.982 -7.020 -0.039 (0) H[13C][18O]O2- 1.043e-007 9.546e-008 -6.982 -7.020 -0.039 (0) H[13C]O[18O]O- 1.043e-007 9.546e-008 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.063e-008 6.073e-008 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.564e-008 4.572e-008 -7.341 -7.340 0.001 (0) [13C]O3-2 3.110e-008 2.179e-008 -7.507 -7.662 -0.155 (0) CaH[13C]O[18O]O+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.629e-010 3.635e-010 -9.440 -9.440 0.001 (0) H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 (0) H[13C][18O]2O- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 (0) H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-010 1.304e-010 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.050 -137.049 0.001 (0) [14C](4) 1.840e-015 H[14C]O3- 1.487e-015 1.360e-015 -14.828 -14.866 -0.039 (0) [14C]O2 3.093e-016 3.099e-016 -15.510 -15.509 0.001 (0) CaH[14C]O3+ 3.139e-017 2.880e-017 -16.503 -16.541 -0.037 (0) H[14C][18O]O2- 2.966e-018 2.714e-018 -17.528 -17.566 -0.039 (0) H[14C]O[18O]O- 2.966e-018 2.714e-018 -17.528 -17.566 -0.039 (0) H[14C]O2[18O]- 2.966e-018 2.714e-018 -17.528 -17.566 -0.039 (0) Ca[14C]O3 1.721e-018 1.724e-018 -17.764 -17.763 0.001 (0) [14C]O[18O] 1.286e-018 1.288e-018 -17.891 -17.890 0.001 (0) [14C]O3-2 8.829e-019 6.185e-019 -18.054 -18.209 -0.155 (0) CaH[14C]O2[18O]+ 6.264e-020 5.746e-020 -19.203 -19.241 -0.037 (0) CaH[14C][18O]O2+ 6.264e-020 5.746e-020 -19.203 -19.241 -0.037 (0) CaH[14C]O[18O]O+ 6.264e-020 5.746e-020 -19.203 -19.241 -0.037 (0) Ca[14C]O2[18O] 1.030e-020 1.032e-020 -19.987 -19.986 0.001 (0) H[14C][18O]O[18O]- 5.918e-021 5.414e-021 -20.228 -20.266 -0.039 (0) H[14C]O[18O]2- 5.918e-021 5.414e-021 -20.228 -20.266 -0.039 (0) H[14C][18O]2O- 5.918e-021 5.414e-021 -20.228 -20.266 -0.039 (0) [14C]O2[18O]-2 5.284e-021 3.702e-021 -20.277 -20.432 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 3.060e-016 O[18O] 3.054e-016 3.059e-016 -15.515 -15.514 0.001 (0) [18O]2 3.047e-019 3.052e-019 -18.516 -18.515 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.64 -126.50 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.41 -20.91 -1.50 [14C][18O]2 [14C]H4(g) -134.19 -137.05 -2.86 [14C]H4 [14C]O2(g) -14.04 -15.51 -1.47 [14C]O2 [14C]O[18O](g) -16.42 -18.21 -1.79 [14C]O[18O] [18O]2(g) -16.23 -18.52 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.57 -12.41 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.72 -7.01 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.51 -4.31 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.40 -9.71 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.68 -124.54 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.48 -39.63 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.22 -13.12 -2.89 O2 O[18O](g) -12.92 -15.82 -2.89 O[18O] Reaction step 20. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 20 1.0000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 7.56e-003 Calcite 7.43e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 4.57e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 9.39e-008 6.21e-009 1.24e-005 CaC[18O]3(s) 6.42e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 8.28e-005 5.49e-006 1.10e-002 Ca[13C]O2[18O](s) 5.10e-007 3.38e-008 6.74e-005 Ca[13C]O[18O]2(s) 1.05e-009 6.94e-011 1.38e-007 Ca[13C][18O]3(s) 7.16e-013 4.75e-014 9.47e-011 Ca[14C]O3(s) 2.27e-015 6.80e-017 3.00e-013 Ca[14C]O2[18O](s) 1.40e-017 4.19e-019 1.85e-015 Ca[14C]O[18O]2(s) 2.87e-020 8.60e-022 3.80e-018 Ca[14C][18O]3(s) 1.96e-023 5.88e-025 2.60e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9934 permil R(13C) 1.11042e-002 -6.7983 permil R(14C) 3.03381e-013 25.8 pmc R(18O) H2O(l) 1.99518e-003 -4.995 permil R(18O) OH- 1.92122e-003 -41.882 permil R(18O) H3O+ 2.04132e-003 18.013 permil R(18O) O2(aq) 1.99518e-003 -4.995 permil R(13C) CO2(aq) 1.10247e-002 -13.906 permil R(14C) CO2(aq) 2.99051e-013 25.432 pmc R(18O) CO2(aq) 2.07915e-003 36.879 permil R(18O) HCO3- 1.99518e-003 -4.995 permil R(13C) HCO3- 1.11206e-002 -5.3273 permil R(14C) HCO3- 3.04277e-013 25.876 pmc R(18O) CO3-2 1.99518e-003 -4.995 permil R(13C) CO3-2 1.11047e-002 -6.7548 permil R(14C) CO3-2 3.03405e-013 25.802 pmc R(18O) Calcite 2.05263e-003 23.651 permil R(13C) Calcite 1.11427e-002 -3.3572 permil R(14C) Calcite 3.05484e-013 25.979 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2654e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7041e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.485e-005 6.466e-005 [14C] 1.772e-015 1.767e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.277 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.849e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.730 -124.729 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.171e-040 H2 2.086e-040 2.089e-040 -39.681 -39.680 0.001 (0) O(0) 1.907e-013 O2 9.497e-014 9.513e-014 -13.022 -13.022 0.001 (0) O[18O] 3.790e-016 3.796e-016 -15.421 -15.421 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.688 -126.687 0.001 (0) [13C](4) 6.485e-005 H[13C]O3- 5.231e-005 4.786e-005 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) H[13C][18O]O2- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.565e-008 4.573e-008 -7.341 -7.340 0.001 (0) [13C]O3-2 3.111e-008 2.179e-008 -7.507 -7.662 -0.155 (0) CaH[13C][18O]O2+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.630e-010 3.636e-010 -9.440 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) H[13C][18O]2O- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-010 1.304e-010 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.254 -137.253 0.001 (0) [14C](4) 1.772e-015 H[14C]O3- 1.431e-015 1.309e-015 -14.844 -14.883 -0.039 (0) [14C]O2 2.978e-016 2.983e-016 -15.526 -15.525 0.001 (0) CaH[14C]O3+ 3.022e-017 2.772e-017 -16.520 -16.557 -0.037 (0) H[14C][18O]O2- 2.856e-018 2.612e-018 -17.544 -17.583 -0.039 (0) H[14C]O[18O]O- 2.856e-018 2.612e-018 -17.544 -17.583 -0.039 (0) H[14C]O2[18O]- 2.856e-018 2.612e-018 -17.544 -17.583 -0.039 (0) Ca[14C]O3 1.657e-018 1.660e-018 -17.781 -17.780 0.001 (0) [14C]O[18O] 1.238e-018 1.240e-018 -17.907 -17.906 0.001 (0) [14C]O3-2 8.499e-019 5.954e-019 -18.071 -18.225 -0.155 (0) CaH[14C]O2[18O]+ 6.030e-020 5.532e-020 -19.220 -19.257 -0.037 (0) CaH[14C][18O]O2+ 6.030e-020 5.532e-020 -19.220 -19.257 -0.037 (0) CaH[14C]O[18O]O+ 6.030e-020 5.532e-020 -19.220 -19.257 -0.037 (0) Ca[14C]O2[18O] 9.917e-021 9.933e-021 -20.004 -20.003 0.001 (0) H[14C]O[18O]2- 5.697e-021 5.212e-021 -20.244 -20.283 -0.039 (0) H[14C][18O]2O- 5.697e-021 5.212e-021 -20.244 -20.283 -0.039 (0) H[14C][18O]O[18O]- 5.697e-021 5.212e-021 -20.244 -20.283 -0.039 (0) [14C]O2[18O]-2 5.087e-021 3.564e-021 -20.294 -20.448 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 3.797e-016 O[18O] 3.790e-016 3.796e-016 -15.421 -15.421 0.001 (0) [18O]2 3.781e-019 3.787e-019 -18.422 -18.422 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.83 -126.69 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 [14C]H4(g) -134.39 -137.25 -2.86 [14C]H4 [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] [18O]2(g) -16.13 -18.42 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.59 -12.43 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.87 -124.73 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.53 -39.68 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.13 -13.02 -2.89 O2 O[18O](g) -12.83 -15.72 -2.89 O[18O] Reaction step 21. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 21 1.0500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 8.06e-003 Calcite 7.92e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 4.88e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.00e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 6.85e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 8.82e-005 5.49e-006 1.10e-002 Ca[13C]O2[18O](s) 5.43e-007 3.38e-008 6.75e-005 Ca[13C]O[18O]2(s) 1.12e-009 6.94e-011 1.38e-007 Ca[13C][18O]3(s) 7.63e-013 4.75e-014 9.47e-011 Ca[14C]O3(s) 2.33e-015 6.31e-017 2.89e-013 Ca[14C]O2[18O](s) 1.44e-017 3.89e-019 1.78e-015 Ca[14C]O[18O]2(s) 2.95e-020 7.98e-022 3.66e-018 Ca[14C][18O]3(s) 2.02e-023 5.46e-025 2.50e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9933 permil R(13C) 1.11064e-002 -6.604 permil R(14C) 2.92472e-013 24.872 pmc R(18O) H2O(l) 1.99518e-003 -4.9948 permil R(18O) OH- 1.92122e-003 -41.882 permil R(18O) H3O+ 2.04132e-003 18.013 permil R(18O) O2(aq) 1.99518e-003 -4.9948 permil R(13C) CO2(aq) 1.10269e-002 -13.713 permil R(14C) CO2(aq) 2.88297e-013 24.517 pmc R(18O) CO2(aq) 2.07915e-003 36.879 permil R(18O) HCO3- 1.99518e-003 -4.9948 permil R(13C) HCO3- 1.11228e-002 -5.1328 permil R(14C) HCO3- 2.93335e-013 24.946 pmc R(18O) CO3-2 1.99518e-003 -4.9948 permil R(13C) CO3-2 1.11069e-002 -6.5605 permil R(14C) CO3-2 2.92494e-013 24.874 pmc R(18O) Calcite 2.05263e-003 23.651 permil R(13C) Calcite 1.11448e-002 -3.1623 permil R(14C) Calcite 2.94499e-013 25.045 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2571e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.72e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.486e-005 6.467e-005 [14C] 1.708e-015 1.703e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.266 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.842e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.638 -124.637 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.065e-008 6.075e-008 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.399e-040 H2 2.200e-040 2.203e-040 -39.658 -39.657 0.001 (0) O(0) 1.715e-013 O2 8.539e-014 8.553e-014 -13.069 -13.068 0.001 (0) O[18O] 3.408e-016 3.413e-016 -15.468 -15.467 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.595 -126.594 0.001 (0) [13C](4) 6.486e-005 H[13C]O3- 5.232e-005 4.786e-005 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) H[13C]O[18O]O- 1.044e-007 9.550e-008 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.044e-007 9.550e-008 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-007 9.550e-008 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.065e-008 6.075e-008 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.566e-008 4.574e-008 -7.340 -7.340 0.001 (0) [13C]O3-2 3.111e-008 2.180e-008 -7.507 -7.662 -0.155 (0) CaH[13C]O2[18O]+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.630e-010 3.636e-010 -9.440 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.083e-010 1.905e-010 -9.681 -9.720 -0.039 (0) H[13C][18O]2O- 2.083e-010 1.905e-010 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.083e-010 1.905e-010 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-010 1.305e-010 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.178 -137.177 0.001 (0) [14C](4) 1.708e-015 H[14C]O3- 1.380e-015 1.262e-015 -14.860 -14.899 -0.039 (0) [14C]O2 2.871e-016 2.876e-016 -15.542 -15.541 0.001 (0) CaH[14C]O3+ 2.914e-017 2.673e-017 -16.536 -16.573 -0.037 (0) H[14C][18O]O2- 2.753e-018 2.519e-018 -17.560 -17.599 -0.039 (0) H[14C]O[18O]O- 2.753e-018 2.519e-018 -17.560 -17.599 -0.039 (0) H[14C]O2[18O]- 2.753e-018 2.519e-018 -17.560 -17.599 -0.039 (0) Ca[14C]O3 1.597e-018 1.600e-018 -17.797 -17.796 0.001 (0) [14C]O[18O] 1.194e-018 1.196e-018 -17.923 -17.922 0.001 (0) [14C]O3-2 8.194e-019 5.740e-019 -18.087 -18.241 -0.155 (0) CaH[14C]O2[18O]+ 5.813e-020 5.333e-020 -19.236 -19.273 -0.037 (0) CaH[14C][18O]O2+ 5.813e-020 5.333e-020 -19.236 -19.273 -0.037 (0) CaH[14C]O[18O]O+ 5.813e-020 5.333e-020 -19.236 -19.273 -0.037 (0) Ca[14C]O2[18O] 9.560e-021 9.576e-021 -20.020 -20.019 0.001 (0) H[14C][18O]2O- 5.492e-021 5.025e-021 -20.260 -20.299 -0.039 (0) H[14C][18O]O[18O]- 5.492e-021 5.025e-021 -20.260 -20.299 -0.039 (0) H[14C]O[18O]2- 5.492e-021 5.025e-021 -20.260 -20.299 -0.039 (0) [14C]O2[18O]-2 4.904e-021 3.436e-021 -20.309 -20.464 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 3.414e-016 O[18O] 3.408e-016 3.413e-016 -15.468 -15.467 0.001 (0) [18O]2 3.399e-019 3.405e-019 -18.469 -18.468 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.73 -126.59 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.44 -20.94 -1.50 [14C][18O]2 [14C]H4(g) -134.32 -137.18 -2.86 [14C]H4 [14C]O2(g) -14.07 -15.54 -1.47 [14C]O2 [14C]O[18O](g) -16.45 -18.24 -1.79 [14C]O[18O] [18O]2(g) -16.18 -18.47 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.60 -12.45 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.75 -7.05 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.54 -4.35 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.44 -9.75 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.78 -124.64 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.51 -39.66 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.18 -13.07 -2.89 O2 O[18O](g) -12.88 -15.77 -2.89 O[18O] Reaction step 22. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 22 1.1000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 8.56e-003 Calcite 8.41e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 5.18e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.06e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 7.27e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 9.37e-005 5.49e-006 1.10e-002 Ca[13C]O2[18O](s) 5.77e-007 3.38e-008 6.75e-005 Ca[13C]O[18O]2(s) 1.18e-009 6.94e-011 1.38e-007 Ca[13C][18O]3(s) 8.11e-013 4.75e-014 9.48e-011 Ca[14C]O3(s) 2.39e-015 5.88e-017 2.79e-013 Ca[14C]O2[18O](s) 1.47e-017 3.62e-019 1.72e-015 Ca[14C]O[18O]2(s) 3.02e-020 7.43e-022 3.53e-018 Ca[14C][18O]3(s) 2.07e-023 5.08e-025 2.42e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9932 permil R(13C) 1.11084e-002 -6.4232 permil R(14C) 2.82319e-013 24.009 pmc R(18O) H2O(l) 1.99518e-003 -4.9947 permil R(18O) OH- 1.92122e-003 -41.882 permil R(18O) H3O+ 2.04132e-003 18.013 permil R(18O) O2(aq) 1.99518e-003 -4.9947 permil R(13C) CO2(aq) 1.10289e-002 -13.534 permil R(14C) CO2(aq) 2.78290e-013 23.666 pmc R(18O) CO2(aq) 2.07915e-003 36.879 permil R(18O) HCO3- 1.99518e-003 -4.9947 permil R(13C) HCO3- 1.11248e-002 -4.9517 permil R(14C) HCO3- 2.83153e-013 24.08 pmc R(18O) CO3-2 1.99518e-003 -4.9947 permil R(13C) CO3-2 1.11089e-002 -6.3797 permil R(14C) CO3-2 2.82341e-013 24.011 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11469e-002 -2.9809 permil R(14C) Calcite 2.84276e-013 24.175 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2738e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.663e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.487e-005 6.468e-005 [14C] 1.649e-015 1.644e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.279 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.851e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.746 -124.746 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.066e-008 6.076e-008 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.132e-040 H2 2.066e-040 2.069e-040 -39.685 -39.684 0.001 (0) O(0) 1.944e-013 O2 9.679e-014 9.695e-014 -13.014 -13.013 0.001 (0) O[18O] 3.862e-016 3.869e-016 -15.413 -15.412 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.704 -126.703 0.001 (0) [13C](4) 6.487e-005 H[13C]O3- 5.233e-005 4.787e-005 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) H[13C]O2[18O]- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.066e-008 6.076e-008 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.567e-008 4.575e-008 -7.340 -7.340 0.001 (0) [13C]O3-2 3.112e-008 2.180e-008 -7.507 -7.662 -0.155 (0) CaH[13C]O[18O]O+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.631e-010 3.637e-010 -9.440 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.302 -137.301 0.001 (0) [14C](4) 1.649e-015 H[14C]O3- 1.332e-015 1.218e-015 -14.876 -14.914 -0.039 (0) [14C]O2 2.771e-016 2.776e-016 -15.557 -15.557 0.001 (0) CaH[14C]O3+ 2.812e-017 2.580e-017 -16.551 -16.588 -0.037 (0) H[14C][18O]O2- 2.657e-018 2.431e-018 -17.576 -17.614 -0.039 (0) H[14C]O[18O]O- 2.657e-018 2.431e-018 -17.576 -17.614 -0.039 (0) H[14C]O2[18O]- 2.657e-018 2.431e-018 -17.576 -17.614 -0.039 (0) Ca[14C]O3 1.542e-018 1.544e-018 -17.812 -17.811 0.001 (0) [14C]O[18O] 1.152e-018 1.154e-018 -17.938 -17.938 0.001 (0) [14C]O3-2 7.909e-019 5.541e-019 -18.102 -18.256 -0.155 (0) CaH[14C]O2[18O]+ 5.611e-020 5.147e-020 -19.251 -19.288 -0.037 (0) CaH[14C][18O]O2+ 5.611e-020 5.147e-020 -19.251 -19.288 -0.037 (0) CaH[14C]O[18O]O+ 5.611e-020 5.147e-020 -19.251 -19.288 -0.037 (0) Ca[14C]O2[18O] 9.229e-021 9.244e-021 -20.035 -20.034 0.001 (0) H[14C][18O]O[18O]- 5.302e-021 4.850e-021 -20.276 -20.314 -0.039 (0) H[14C]O[18O]2- 5.302e-021 4.850e-021 -20.276 -20.314 -0.039 (0) H[14C][18O]2O- 5.302e-021 4.850e-021 -20.276 -20.314 -0.039 (0) [14C]O2[18O]-2 4.734e-021 3.316e-021 -20.325 -20.479 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 3.870e-016 O[18O] 3.862e-016 3.869e-016 -15.413 -15.412 0.001 (0) [18O]2 3.853e-019 3.859e-019 -18.414 -18.413 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.84 -126.70 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.45 -20.96 -1.50 [14C][18O]2 [14C]H4(g) -134.44 -137.30 -2.86 [14C]H4 [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] [18O]2(g) -16.12 -18.41 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.62 -12.46 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.76 -7.06 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.55 -4.36 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.45 -9.76 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.89 -124.75 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.53 -39.68 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.12 -13.01 -2.89 O2 O[18O](g) -12.82 -15.71 -2.89 O[18O] Reaction step 23. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 23 1.1500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 9.06e-003 Calcite 8.90e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 5.48e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.13e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 7.70e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 9.92e-005 5.49e-006 1.10e-002 Ca[13C]O2[18O](s) 6.11e-007 3.38e-008 6.75e-005 Ca[13C]O[18O]2(s) 1.25e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 8.58e-013 4.75e-014 9.48e-011 Ca[14C]O3(s) 2.45e-015 5.48e-017 2.70e-013 Ca[14C]O2[18O](s) 1.51e-017 3.38e-019 1.66e-015 Ca[14C]O[18O]2(s) 3.09e-020 6.93e-022 3.41e-018 Ca[14C][18O]3(s) 2.11e-023 4.74e-025 2.34e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.993 permil R(13C) 1.11103e-002 -6.2545 permil R(14C) 2.72848e-013 23.204 pmc R(18O) H2O(l) 1.99518e-003 -4.9945 permil R(18O) OH- 1.92122e-003 -41.882 permil R(18O) H3O+ 2.04132e-003 18.013 permil R(18O) O2(aq) 1.99518e-003 -4.9945 permil R(13C) CO2(aq) 1.10308e-002 -13.366 permil R(14C) CO2(aq) 2.68954e-013 22.872 pmc R(18O) CO2(aq) 2.07915e-003 36.879 permil R(18O) HCO3- 1.99518e-003 -4.9945 permil R(13C) HCO3- 1.11267e-002 -4.7828 permil R(14C) HCO3- 2.73654e-013 23.272 pmc R(18O) CO3-2 1.99518e-003 -4.9945 permil R(13C) CO3-2 1.11108e-002 -6.211 permil R(14C) CO3-2 2.72869e-013 23.205 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11488e-002 -2.8116 permil R(14C) Calcite 2.74739e-013 23.364 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2832e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.729e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.489e-005 6.470e-005 [14C] 1.593e-015 1.589e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.296 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.853e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.880 -124.879 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.826e-040 H2 1.913e-040 1.916e-040 -39.718 -39.718 0.001 (0) O(0) 2.266e-013 O2 1.129e-013 1.131e-013 -12.947 -12.947 0.001 (0) O[18O] 4.504e-016 4.511e-016 -15.346 -15.346 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.837 -126.837 0.001 (0) [13C](4) 6.489e-005 H[13C]O3- 5.234e-005 4.788e-005 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-005 1.100e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) H[13C][18O]O2- 1.044e-007 9.553e-008 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.044e-007 9.553e-008 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.044e-007 9.553e-008 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.568e-008 4.575e-008 -7.340 -7.340 0.001 (0) [13C]O3-2 3.112e-008 2.180e-008 -7.507 -7.661 -0.155 (0) CaH[13C][18O]O2+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.632e-010 3.638e-010 -9.440 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.450 -137.450 0.001 (0) [14C](4) 1.593e-015 H[14C]O3- 1.287e-015 1.178e-015 -14.890 -14.929 -0.039 (0) [14C]O2 2.678e-016 2.683e-016 -15.572 -15.571 0.001 (0) CaH[14C]O3+ 2.718e-017 2.493e-017 -16.566 -16.603 -0.037 (0) H[14C][18O]O2- 2.568e-018 2.350e-018 -17.590 -17.629 -0.039 (0) H[14C]O[18O]O- 2.568e-018 2.350e-018 -17.590 -17.629 -0.039 (0) H[14C]O2[18O]- 2.568e-018 2.350e-018 -17.590 -17.629 -0.039 (0) Ca[14C]O3 1.490e-018 1.493e-018 -17.827 -17.826 0.001 (0) [14C]O[18O] 1.114e-018 1.116e-018 -17.953 -17.953 0.001 (0) [14C]O3-2 7.644e-019 5.355e-019 -18.117 -18.271 -0.155 (0) CaH[14C]O2[18O]+ 5.423e-020 4.975e-020 -19.266 -19.303 -0.037 (0) CaH[14C][18O]O2+ 5.423e-020 4.975e-020 -19.266 -19.303 -0.037 (0) CaH[14C]O[18O]O+ 5.423e-020 4.975e-020 -19.266 -19.303 -0.037 (0) Ca[14C]O2[18O] 8.919e-021 8.934e-021 -20.050 -20.049 0.001 (0) H[14C]O[18O]2- 5.124e-021 4.688e-021 -20.290 -20.329 -0.039 (0) H[14C][18O]2O- 5.124e-021 4.688e-021 -20.290 -20.329 -0.039 (0) H[14C][18O]O[18O]- 5.124e-021 4.688e-021 -20.290 -20.329 -0.039 (0) [14C]O2[18O]-2 4.575e-021 3.205e-021 -20.340 -20.494 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 4.513e-016 O[18O] 4.504e-016 4.511e-016 -15.346 -15.346 0.001 (0) [18O]2 4.493e-019 4.501e-019 -18.347 -18.347 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.98 -126.84 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.47 -20.97 -1.50 [14C][18O]2 [14C]H4(g) -134.59 -137.45 -2.86 [14C]H4 [14C]O2(g) -14.10 -15.57 -1.47 [14C]O2 [14C]O[18O](g) -16.48 -18.27 -1.79 [14C]O[18O] [18O]2(g) -16.06 -18.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.63 -12.48 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.78 -7.08 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.57 -4.38 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.47 -9.78 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -122.02 -124.88 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.57 -39.72 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.05 -12.95 -2.89 O2 O[18O](g) -12.75 -15.65 -2.89 O[18O] Reaction step 24. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 24 1.2000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 9.56e-003 Calcite 9.39e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 5.78e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.19e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 8.12e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.05e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 6.45e-007 3.38e-008 6.75e-005 Ca[13C]O[18O]2(s) 1.32e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 9.06e-013 4.75e-014 9.48e-011 Ca[14C]O3(s) 2.50e-015 5.13e-017 2.61e-013 Ca[14C]O2[18O](s) 1.54e-017 3.16e-019 1.61e-015 Ca[14C]O[18O]2(s) 3.16e-020 6.48e-022 3.30e-018 Ca[14C][18O]3(s) 2.16e-023 4.43e-025 2.26e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9929 permil R(13C) 1.11120e-002 -6.0968 permil R(14C) 2.63992e-013 22.45 pmc R(18O) H2O(l) 1.99519e-003 -4.9944 permil R(18O) OH- 1.92122e-003 -41.882 permil R(18O) H3O+ 2.04132e-003 18.013 permil R(18O) O2(aq) 1.99519e-003 -4.9944 permil R(13C) CO2(aq) 1.10325e-002 -13.21 permil R(14C) CO2(aq) 2.60224e-013 22.13 pmc R(18O) CO2(aq) 2.07915e-003 36.879 permil R(18O) HCO3- 1.99519e-003 -4.9944 permil R(13C) HCO3- 1.11285e-002 -4.6248 permil R(14C) HCO3- 2.64772e-013 22.517 pmc R(18O) CO3-2 1.99519e-003 -4.9944 permil R(13C) CO3-2 1.11125e-002 -6.0532 permil R(14C) CO3-2 2.64012e-013 22.452 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11505e-002 -2.6533 permil R(14C) Calcite 2.65822e-013 22.606 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.255e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.652e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.490e-005 6.471e-005 [14C] 1.542e-015 1.537e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.294 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.854e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.862 -124.861 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.068e-008 6.078e-008 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.866e-040 H2 1.933e-040 1.936e-040 -39.714 -39.713 0.001 (0) O(0) 2.220e-013 O2 1.106e-013 1.108e-013 -12.956 -12.956 0.001 (0) O[18O] 4.412e-016 4.419e-016 -15.355 -15.355 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.819 -126.819 0.001 (0) [13C](4) 6.490e-005 H[13C]O3- 5.234e-005 4.789e-005 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-005 1.100e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) H[13C]O[18O]O- 1.044e-007 9.555e-008 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.044e-007 9.555e-008 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-007 9.555e-008 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.068e-008 6.078e-008 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.569e-008 4.576e-008 -7.340 -7.340 0.001 (0) [13C]O3-2 3.113e-008 2.181e-008 -7.507 -7.661 -0.155 (0) CaH[13C]O2[18O]+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.632e-010 3.638e-010 -9.440 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.084e-010 1.906e-010 -9.681 -9.720 -0.039 (0) H[13C][18O]2O- 2.084e-010 1.906e-010 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.084e-010 1.906e-010 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.447 -137.446 0.001 (0) [14C](4) 1.542e-015 H[14C]O3- 1.245e-015 1.139e-015 -14.905 -14.943 -0.039 (0) [14C]O2 2.591e-016 2.596e-016 -15.586 -15.586 0.001 (0) CaH[14C]O3+ 2.630e-017 2.412e-017 -16.580 -16.618 -0.037 (0) H[14C][18O]O2- 2.485e-018 2.273e-018 -17.605 -17.643 -0.039 (0) H[14C]O[18O]O- 2.485e-018 2.273e-018 -17.605 -17.643 -0.039 (0) H[14C]O2[18O]- 2.485e-018 2.273e-018 -17.605 -17.643 -0.039 (0) Ca[14C]O3 1.442e-018 1.444e-018 -17.841 -17.840 0.001 (0) [14C]O[18O] 1.078e-018 1.079e-018 -17.968 -17.967 0.001 (0) [14C]O3-2 7.396e-019 5.181e-019 -18.131 -18.286 -0.155 (0) CaH[14C]O2[18O]+ 5.247e-020 4.813e-020 -19.280 -19.318 -0.037 (0) CaH[14C][18O]O2+ 5.247e-020 4.813e-020 -19.280 -19.318 -0.037 (0) CaH[14C]O[18O]O+ 5.247e-020 4.813e-020 -19.280 -19.318 -0.037 (0) Ca[14C]O2[18O] 8.629e-021 8.644e-021 -20.064 -20.063 0.001 (0) H[14C][18O]2O- 4.958e-021 4.536e-021 -20.305 -20.343 -0.039 (0) H[14C][18O]O[18O]- 4.958e-021 4.536e-021 -20.305 -20.343 -0.039 (0) H[14C]O[18O]2- 4.958e-021 4.536e-021 -20.305 -20.343 -0.039 (0) [14C]O2[18O]-2 4.427e-021 3.101e-021 -20.354 -20.508 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 4.421e-016 O[18O] 4.412e-016 4.419e-016 -15.355 -15.355 0.001 (0) [18O]2 4.401e-019 4.409e-019 -18.356 -18.356 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.96 -126.82 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.48 -20.99 -1.50 [14C][18O]2 [14C]H4(g) -134.59 -137.45 -2.86 [14C]H4 [14C]O2(g) -14.12 -15.59 -1.47 [14C]O2 [14C]O[18O](g) -16.50 -18.29 -1.79 [14C]O[18O] [18O]2(g) -16.07 -18.36 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.65 -12.49 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.79 -7.09 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.58 -4.39 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.48 -9.79 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -122.00 -124.86 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.56 -39.71 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.06 -12.96 -2.89 O2 O[18O](g) -12.76 -15.66 -2.89 O[18O] Reaction step 25. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 25 1.2500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.01e-002 Calcite 9.88e-003 4.91e-004 9.83e-001 CaCO2[18O](s) 6.09e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.25e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 8.55e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.10e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 6.79e-007 3.38e-008 6.75e-005 Ca[13C]O[18O]2(s) 1.39e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 9.53e-013 4.75e-014 9.48e-011 Ca[14C]O3(s) 2.54e-015 4.80e-017 2.53e-013 Ca[14C]O2[18O](s) 1.57e-017 2.96e-019 1.56e-015 Ca[14C]O[18O]2(s) 3.22e-020 6.07e-022 3.20e-018 Ca[14C][18O]3(s) 2.20e-023 4.15e-025 2.19e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9927 permil R(13C) 1.11137e-002 -5.9489 permil R(14C) 2.55692e-013 21.745 pmc R(18O) H2O(l) 1.99519e-003 -4.9943 permil R(18O) OH- 1.92122e-003 -41.881 permil R(18O) H3O+ 2.04132e-003 18.014 permil R(18O) O2(aq) 1.99519e-003 -4.9943 permil R(13C) CO2(aq) 1.10342e-002 -13.063 permil R(14C) CO2(aq) 2.52043e-013 21.434 pmc R(18O) CO2(aq) 2.07915e-003 36.88 permil R(18O) HCO3- 1.99519e-003 -4.9943 permil R(13C) HCO3- 1.11301e-002 -4.4767 permil R(14C) HCO3- 2.56448e-013 21.809 pmc R(18O) CO3-2 1.99519e-003 -4.9943 permil R(13C) CO3-2 1.11142e-002 -5.9054 permil R(14C) CO3-2 2.55712e-013 21.746 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11522e-002 -2.5049 permil R(14C) Calcite 2.57465e-013 21.895 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2539e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -7.6605e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6398e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.490e-005 6.472e-005 [14C] 1.493e-015 1.489e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.301 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.858e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.919 -124.918 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.741e-040 H2 1.871e-040 1.874e-040 -39.728 -39.727 0.001 (0) O(0) 2.371e-013 O2 1.181e-013 1.183e-013 -12.928 -12.927 0.001 (0) O[18O] 4.712e-016 4.719e-016 -15.327 -15.326 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.876 -126.876 0.001 (0) [13C](4) 6.490e-005 H[13C]O3- 5.235e-005 4.790e-005 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) H[13C]O2[18O]- 1.045e-007 9.556e-008 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.045e-007 9.556e-008 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.045e-007 9.556e-008 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.569e-008 4.577e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.113e-008 2.181e-008 -7.507 -7.661 -0.155 (0) CaH[13C]O[18O]O+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.633e-010 3.639e-010 -9.440 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-010 1.305e-010 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.518 -137.517 0.001 (0) [14C](4) 1.493e-015 H[14C]O3- 1.206e-015 1.104e-015 -14.919 -14.957 -0.039 (0) [14C]O2 2.510e-016 2.514e-016 -15.600 -15.600 0.001 (0) CaH[14C]O3+ 2.547e-017 2.337e-017 -16.594 -16.631 -0.037 (0) H[14C][18O]O2- 2.407e-018 2.202e-018 -17.619 -17.657 -0.039 (0) H[14C]O[18O]O- 2.407e-018 2.202e-018 -17.619 -17.657 -0.039 (0) H[14C]O2[18O]- 2.407e-018 2.202e-018 -17.619 -17.657 -0.039 (0) Ca[14C]O3 1.396e-018 1.399e-018 -17.855 -17.854 0.001 (0) [14C]O[18O] 1.044e-018 1.045e-018 -17.981 -17.981 0.001 (0) [14C]O3-2 7.163e-019 5.018e-019 -18.145 -18.299 -0.155 (0) CaH[14C]O2[18O]+ 5.082e-020 4.662e-020 -19.294 -19.331 -0.037 (0) CaH[14C][18O]O2+ 5.082e-020 4.662e-020 -19.294 -19.331 -0.037 (0) CaH[14C]O[18O]O+ 5.082e-020 4.662e-020 -19.294 -19.331 -0.037 (0) Ca[14C]O2[18O] 8.358e-021 8.372e-021 -20.078 -20.077 0.001 (0) H[14C][18O]O[18O]- 4.802e-021 4.393e-021 -20.319 -20.357 -0.039 (0) H[14C]O[18O]2- 4.802e-021 4.393e-021 -20.319 -20.357 -0.039 (0) H[14C][18O]2O- 4.802e-021 4.393e-021 -20.319 -20.357 -0.039 (0) [14C]O2[18O]-2 4.288e-021 3.004e-021 -20.368 -20.522 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 4.721e-016 O[18O] 4.712e-016 4.719e-016 -15.327 -15.326 0.001 (0) [18O]2 4.700e-019 4.708e-019 -18.328 -18.327 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.02 -126.88 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.50 -21.00 -1.50 [14C][18O]2 [14C]H4(g) -134.66 -137.52 -2.86 [14C]H4 [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] [18O]2(g) -16.04 -18.33 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.66 -12.51 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.81 -7.11 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.60 -4.41 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.50 -9.81 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -122.06 -124.92 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.58 -39.73 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.03 -12.93 -2.89 O2 O[18O](g) -12.73 -15.63 -2.89 O[18O] Reaction step 26. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 26 1.3000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.06e-002 Calcite 1.04e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 6.39e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.31e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 8.97e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.16e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 7.13e-007 3.38e-008 6.75e-005 Ca[13C]O[18O]2(s) 1.46e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.00e-012 4.75e-014 9.48e-011 Ca[14C]O3(s) 2.59e-015 4.51e-017 2.45e-013 Ca[14C]O2[18O](s) 1.59e-017 2.78e-019 1.51e-015 Ca[14C]O[18O]2(s) 3.27e-020 5.70e-022 3.10e-018 Ca[14C][18O]3(s) 2.24e-023 3.90e-025 2.12e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9926 permil R(13C) 1.11152e-002 -5.8101 permil R(14C) 2.47899e-013 21.082 pmc R(18O) H2O(l) 1.99519e-003 -4.9941 permil R(18O) OH- 1.92122e-003 -41.881 permil R(18O) H3O+ 2.04132e-003 18.014 permil R(18O) O2(aq) 1.99519e-003 -4.9941 permil R(13C) CO2(aq) 1.10357e-002 -12.925 permil R(14C) CO2(aq) 2.44361e-013 20.781 pmc R(18O) CO2(aq) 2.07915e-003 36.88 permil R(18O) HCO3- 1.99519e-003 -4.9941 permil R(13C) HCO3- 1.11317e-002 -4.3377 permil R(14C) HCO3- 2.48631e-013 21.144 pmc R(18O) CO3-2 1.99519e-003 -4.9941 permil R(13C) CO3-2 1.11157e-002 -5.7665 permil R(14C) CO3-2 2.47918e-013 21.083 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11538e-002 -2.3656 permil R(14C) Calcite 2.49617e-013 21.228 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2498e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6596e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.491e-005 6.472e-005 [14C] 1.448e-015 1.444e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.294 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.867e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.866 -124.865 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.070e-008 6.080e-008 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.857e-040 H2 1.929e-040 1.932e-040 -39.715 -39.714 0.001 (0) O(0) 2.231e-013 O2 1.111e-013 1.113e-013 -12.954 -12.954 0.001 (0) O[18O] 4.433e-016 4.440e-016 -15.353 -15.353 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.823 -126.823 0.001 (0) [13C](4) 6.491e-005 H[13C]O3- 5.236e-005 4.790e-005 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) H[13C][18O]O2- 1.045e-007 9.557e-008 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.045e-007 9.557e-008 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.045e-007 9.557e-008 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.070e-008 6.080e-008 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.570e-008 4.577e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.114e-008 2.181e-008 -7.507 -7.661 -0.155 (0) CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.633e-010 3.639e-010 -9.440 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.478 -137.477 0.001 (0) [14C](4) 1.448e-015 H[14C]O3- 1.169e-015 1.070e-015 -14.932 -14.971 -0.039 (0) [14C]O2 2.433e-016 2.437e-016 -15.614 -15.613 0.001 (0) CaH[14C]O3+ 2.470e-017 2.265e-017 -16.607 -16.645 -0.037 (0) H[14C][18O]O2- 2.333e-018 2.135e-018 -17.632 -17.671 -0.039 (0) H[14C]O[18O]O- 2.333e-018 2.135e-018 -17.632 -17.671 -0.039 (0) H[14C]O2[18O]- 2.333e-018 2.135e-018 -17.632 -17.671 -0.039 (0) Ca[14C]O3 1.354e-018 1.356e-018 -17.868 -17.868 0.001 (0) [14C]O[18O] 1.012e-018 1.014e-018 -17.995 -17.994 0.001 (0) [14C]O3-2 6.945e-019 4.865e-019 -18.158 -18.313 -0.155 (0) CaH[14C]O2[18O]+ 4.927e-020 4.520e-020 -19.307 -19.345 -0.037 (0) CaH[14C][18O]O2+ 4.927e-020 4.520e-020 -19.307 -19.345 -0.037 (0) CaH[14C]O[18O]O+ 4.927e-020 4.520e-020 -19.307 -19.345 -0.037 (0) Ca[14C]O2[18O] 8.103e-021 8.117e-021 -20.091 -20.091 0.001 (0) H[14C]O[18O]2- 4.655e-021 4.259e-021 -20.332 -20.371 -0.039 (0) H[14C][18O]2O- 4.655e-021 4.259e-021 -20.332 -20.371 -0.039 (0) H[14C][18O]O[18O]- 4.655e-021 4.259e-021 -20.332 -20.371 -0.039 (0) [14C]O2[18O]-2 4.157e-021 2.912e-021 -20.381 -20.536 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 4.442e-016 O[18O] 4.433e-016 4.440e-016 -15.353 -15.353 0.001 (0) [18O]2 4.422e-019 4.429e-019 -18.354 -18.354 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.96 -126.82 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.51 -21.01 -1.50 [14C][18O]2 [14C]H4(g) -134.62 -137.48 -2.86 [14C]H4 [14C]O2(g) -14.14 -15.61 -1.47 [14C]O2 [14C]O[18O](g) -16.53 -18.31 -1.79 [14C]O[18O] [18O]2(g) -16.06 -18.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.67 -12.52 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.82 -7.12 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.61 -4.42 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.51 -9.82 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -122.01 -124.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.56 -39.71 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.06 -12.95 -2.89 O2 O[18O](g) -12.76 -15.65 -2.89 O[18O] Reaction step 27. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 27 1.3500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.11e-002 Calcite 1.09e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 6.69e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.37e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 9.40e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.21e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 7.46e-007 3.39e-008 6.75e-005 Ca[13C]O[18O]2(s) 1.53e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.05e-012 4.75e-014 9.48e-011 Ca[14C]O3(s) 2.63e-015 4.24e-017 2.38e-013 Ca[14C]O2[18O](s) 1.62e-017 2.61e-019 1.47e-015 Ca[14C]O[18O]2(s) 3.33e-020 5.36e-022 3.01e-018 Ca[14C][18O]3(s) 2.28e-023 3.67e-025 2.06e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9925 permil R(13C) 1.11167e-002 -5.6794 permil R(14C) 2.40566e-013 20.458 pmc R(18O) H2O(l) 1.99519e-003 -4.994 permil R(18O) OH- 1.92122e-003 -41.881 permil R(18O) H3O+ 2.04132e-003 18.014 permil R(18O) O2(aq) 1.99519e-003 -4.994 permil R(13C) CO2(aq) 1.10371e-002 -12.795 permil R(14C) CO2(aq) 2.37133e-013 20.166 pmc R(18O) CO2(aq) 2.07915e-003 36.88 permil R(18O) HCO3- 1.99519e-003 -4.994 permil R(13C) HCO3- 1.11332e-002 -4.2068 permil R(14C) HCO3- 2.41277e-013 20.519 pmc R(18O) CO3-2 1.99519e-003 -4.994 permil R(13C) CO3-2 1.11172e-002 -5.6359 permil R(14C) CO3-2 2.40585e-013 20.46 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11552e-002 -2.2345 permil R(14C) Calcite 2.42234e-013 20.6 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2754e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5735e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.492e-005 6.473e-005 [14C] 1.405e-015 1.401e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.290 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.880e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.835 -124.834 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.927e-040 H2 1.963e-040 1.967e-040 -39.707 -39.706 0.001 (0) O(0) 2.152e-013 O2 1.072e-013 1.074e-013 -12.970 -12.969 0.001 (0) O[18O] 4.277e-016 4.284e-016 -15.369 -15.368 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.792 -126.791 0.001 (0) [13C](4) 6.492e-005 H[13C]O3- 5.237e-005 4.791e-005 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) H[13C]O[18O]O- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.570e-008 4.578e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.114e-008 2.182e-008 -7.507 -7.661 -0.155 (0) CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.634e-010 3.640e-010 -9.440 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) H[13C][18O]2O- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.460 -137.459 0.001 (0) [14C](4) 1.405e-015 H[14C]O3- 1.135e-015 1.038e-015 -14.945 -14.984 -0.039 (0) [14C]O2 2.361e-016 2.365e-016 -15.627 -15.626 0.001 (0) CaH[14C]O3+ 2.396e-017 2.198e-017 -16.620 -16.658 -0.037 (0) H[14C][18O]O2- 2.264e-018 2.072e-018 -17.645 -17.684 -0.039 (0) H[14C]O[18O]O- 2.264e-018 2.072e-018 -17.645 -17.684 -0.039 (0) H[14C]O2[18O]- 2.264e-018 2.072e-018 -17.645 -17.684 -0.039 (0) Ca[14C]O3 1.314e-018 1.316e-018 -17.881 -17.881 0.001 (0) [14C]O[18O] 9.820e-019 9.836e-019 -18.008 -18.007 0.001 (0) [14C]O3-2 6.739e-019 4.721e-019 -18.171 -18.326 -0.155 (0) CaH[14C]O2[18O]+ 4.781e-020 4.386e-020 -19.320 -19.358 -0.037 (0) CaH[14C][18O]O2+ 4.781e-020 4.386e-020 -19.320 -19.358 -0.037 (0) CaH[14C]O[18O]O+ 4.781e-020 4.386e-020 -19.320 -19.358 -0.037 (0) Ca[14C]O2[18O] 7.864e-021 7.877e-021 -20.104 -20.104 0.001 (0) H[14C][18O]2O- 4.518e-021 4.133e-021 -20.345 -20.384 -0.039 (0) H[14C][18O]O[18O]- 4.518e-021 4.133e-021 -20.345 -20.384 -0.039 (0) H[14C]O[18O]2- 4.518e-021 4.133e-021 -20.345 -20.384 -0.039 (0) [14C]O2[18O]-2 4.034e-021 2.826e-021 -20.394 -20.549 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 4.286e-016 O[18O] 4.277e-016 4.284e-016 -15.369 -15.368 0.001 (0) [18O]2 4.267e-019 4.274e-019 -18.370 -18.369 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.93 -126.79 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.52 -21.03 -1.50 [14C][18O]2 [14C]H4(g) -134.60 -137.46 -2.86 [14C]H4 [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 [14C]O[18O](g) -16.54 -18.33 -1.79 [14C]O[18O] [18O]2(g) -16.08 -18.37 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.69 -12.53 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.83 -7.13 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.62 -4.43 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.52 -9.83 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.97 -124.83 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.56 -39.71 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.08 -12.97 -2.89 O2 O[18O](g) -12.78 -15.67 -2.89 O[18O] Reaction step 28. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 28 1.4000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.16e-002 Calcite 1.14e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 6.99e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.44e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 9.82e-011 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.27e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 7.80e-007 3.39e-008 6.75e-005 Ca[13C]O[18O]2(s) 1.60e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.10e-012 4.75e-014 9.48e-011 Ca[14C]O3(s) 2.67e-015 4.00e-017 2.31e-013 Ca[14C]O2[18O](s) 1.65e-017 2.46e-019 1.42e-015 Ca[14C]O[18O]2(s) 3.38e-020 5.06e-022 2.92e-018 Ca[14C][18O]3(s) 2.31e-023 3.46e-025 2.00e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9923 permil R(13C) 1.11181e-002 -5.5563 permil R(14C) 2.33655e-013 19.871 pmc R(18O) H2O(l) 1.99519e-003 -4.9939 permil R(18O) OH- 1.92122e-003 -41.881 permil R(18O) H3O+ 2.04132e-003 18.014 permil R(18O) O2(aq) 1.99519e-003 -4.9939 permil R(13C) CO2(aq) 1.10385e-002 -12.673 permil R(14C) CO2(aq) 2.30320e-013 19.587 pmc R(18O) CO2(aq) 2.07915e-003 36.88 permil R(18O) HCO3- 1.99519e-003 -4.9939 permil R(13C) HCO3- 1.11345e-002 -4.0835 permil R(14C) HCO3- 2.34345e-013 19.929 pmc R(18O) CO3-2 1.99519e-003 -4.9939 permil R(13C) CO3-2 1.11186e-002 -5.5127 permil R(14C) CO3-2 2.33673e-013 19.872 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11566e-002 -2.1109 permil R(14C) Calcite 2.35275e-013 20.008 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.266e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5883e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.493e-005 6.474e-005 [14C] 1.365e-015 1.361e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.280 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.878e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.752 -124.751 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.120e-040 H2 2.060e-040 2.063e-040 -39.686 -39.685 0.001 (0) O(0) 1.955e-013 O2 9.738e-014 9.754e-014 -13.012 -13.011 0.001 (0) O[18O] 3.886e-016 3.892e-016 -15.411 -15.410 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.709 -126.708 0.001 (0) [13C](4) 6.493e-005 H[13C]O3- 5.237e-005 4.791e-005 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) H[13C]O2[18O]- 1.045e-007 9.560e-008 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.045e-007 9.560e-008 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.045e-007 9.560e-008 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.571e-008 4.579e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.115e-008 2.182e-008 -7.507 -7.661 -0.155 (0) CaH[13C]O[18O]O+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.634e-010 3.640e-010 -9.440 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) H[13C][18O]2O- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.389 -137.389 0.001 (0) [14C](4) 1.365e-015 H[14C]O3- 1.102e-015 1.008e-015 -14.958 -14.996 -0.039 (0) [14C]O2 2.294e-016 2.297e-016 -15.639 -15.639 0.001 (0) CaH[14C]O3+ 2.328e-017 2.135e-017 -16.633 -16.671 -0.037 (0) H[14C][18O]O2- 2.199e-018 2.012e-018 -17.658 -17.696 -0.039 (0) H[14C]O[18O]O- 2.199e-018 2.012e-018 -17.658 -17.696 -0.039 (0) H[14C]O2[18O]- 2.199e-018 2.012e-018 -17.658 -17.696 -0.039 (0) Ca[14C]O3 1.276e-018 1.278e-018 -17.894 -17.893 0.001 (0) [14C]O[18O] 9.537e-019 9.553e-019 -18.021 -18.020 0.001 (0) [14C]O3-2 6.546e-019 4.586e-019 -18.184 -18.339 -0.155 (0) CaH[14C]O2[18O]+ 4.644e-020 4.260e-020 -19.333 -19.371 -0.037 (0) CaH[14C][18O]O2+ 4.644e-020 4.260e-020 -19.333 -19.371 -0.037 (0) CaH[14C]O[18O]O+ 4.644e-020 4.260e-020 -19.333 -19.371 -0.037 (0) Ca[14C]O2[18O] 7.638e-021 7.650e-021 -20.117 -20.116 0.001 (0) H[14C][18O]O[18O]- 4.388e-021 4.014e-021 -20.358 -20.396 -0.039 (0) H[14C]O[18O]2- 4.388e-021 4.014e-021 -20.358 -20.396 -0.039 (0) H[14C][18O]2O- 4.388e-021 4.014e-021 -20.358 -20.396 -0.039 (0) [14C]O2[18O]-2 3.918e-021 2.745e-021 -20.407 -20.561 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 3.893e-016 O[18O] 3.886e-016 3.892e-016 -15.411 -15.410 0.001 (0) [18O]2 3.876e-019 3.883e-019 -18.412 -18.411 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.85 -126.71 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.54 -21.04 -1.50 [14C][18O]2 [14C]H4(g) -134.53 -137.39 -2.86 [14C]H4 [14C]O2(g) -14.17 -15.64 -1.47 [14C]O2 [14C]O[18O](g) -16.55 -18.34 -1.79 [14C]O[18O] [18O]2(g) -16.12 -18.41 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.70 -12.54 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.85 -7.14 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.64 -4.44 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.53 -9.84 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.89 -124.75 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.54 -39.69 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.12 -13.01 -2.89 O2 O[18O](g) -12.82 -15.71 -2.89 O[18O] Reaction step 29. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 29 1.4500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.21e-002 Calcite 1.18e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 7.30e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.50e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.02e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.32e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 8.14e-007 3.39e-008 6.75e-005 Ca[13C]O[18O]2(s) 1.67e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.14e-012 4.76e-014 9.48e-011 Ca[14C]O3(s) 2.71e-015 3.78e-017 2.25e-013 Ca[14C]O2[18O](s) 1.67e-017 2.33e-019 1.38e-015 Ca[14C]O[18O]2(s) 3.43e-020 4.77e-022 2.84e-018 Ca[14C][18O]3(s) 2.34e-023 3.27e-025 1.94e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9922 permil R(13C) 1.11194e-002 -5.44 permil R(14C) 2.27130e-013 19.316 pmc R(18O) H2O(l) 1.99519e-003 -4.9937 permil R(18O) OH- 1.92122e-003 -41.881 permil R(18O) H3O+ 2.04132e-003 18.014 permil R(18O) O2(aq) 1.99519e-003 -4.9937 permil R(13C) CO2(aq) 1.10398e-002 -12.558 permil R(14C) CO2(aq) 2.23888e-013 19.04 pmc R(18O) CO2(aq) 2.07915e-003 36.88 permil R(18O) HCO3- 1.99519e-003 -4.9937 permil R(13C) HCO3- 1.11358e-002 -3.967 permil R(14C) HCO3- 2.27801e-013 19.373 pmc R(18O) CO3-2 1.99519e-003 -4.9937 permil R(13C) CO3-2 1.11199e-002 -5.3964 permil R(14C) CO3-2 2.27148e-013 19.317 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11579e-002 -1.9942 permil R(14C) Calcite 2.28704e-013 19.45 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2552e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7109e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.494e-005 6.475e-005 [14C] 1.326e-015 1.323e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.274 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.861e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 8 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.700 -124.700 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.243e-040 H2 2.121e-040 2.125e-040 -39.673 -39.673 0.001 (0) O(0) 1.843e-013 O2 9.180e-014 9.195e-014 -13.037 -13.036 0.001 (0) O[18O] 3.663e-016 3.669e-016 -15.436 -15.435 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.657 -126.657 0.001 (0) [13C](4) 6.494e-005 H[13C]O3- 5.238e-005 4.792e-005 -4.281 -4.319 -0.039 (0) [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) H[13C][18O]O2- 1.045e-007 9.561e-008 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.045e-007 9.561e-008 -6.981 -7.020 -0.039 (0) H[13C]O2[18O]- 1.045e-007 9.561e-008 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.572e-008 4.579e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.115e-008 2.182e-008 -7.507 -7.661 -0.155 (0) CaH[13C][18O]O2+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.440 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.720 -0.039 (0) H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.350 -137.350 0.001 (0) [14C](4) 1.326e-015 H[14C]O3- 1.071e-015 9.803e-016 -14.970 -15.009 -0.039 (0) [14C]O2 2.230e-016 2.233e-016 -15.652 -15.651 0.001 (0) CaH[14C]O3+ 2.263e-017 2.076e-017 -16.645 -16.683 -0.037 (0) H[14C][18O]O2- 2.138e-018 1.956e-018 -17.670 -17.709 -0.039 (0) H[14C]O[18O]O- 2.138e-018 1.956e-018 -17.670 -17.709 -0.039 (0) H[14C]O2[18O]- 2.138e-018 1.956e-018 -17.670 -17.709 -0.039 (0) Ca[14C]O3 1.240e-018 1.242e-018 -17.906 -17.906 0.001 (0) [14C]O[18O] 9.271e-019 9.286e-019 -18.033 -18.032 0.001 (0) [14C]O3-2 6.363e-019 4.458e-019 -18.196 -18.351 -0.155 (0) CaH[14C]O2[18O]+ 4.514e-020 4.141e-020 -19.345 -19.383 -0.037 (0) CaH[14C][18O]O2+ 4.514e-020 4.141e-020 -19.345 -19.383 -0.037 (0) CaH[14C]O[18O]O+ 4.514e-020 4.141e-020 -19.345 -19.383 -0.037 (0) Ca[14C]O2[18O] 7.424e-021 7.437e-021 -20.129 -20.129 0.001 (0) H[14C]O[18O]2- 4.265e-021 3.902e-021 -20.370 -20.409 -0.039 (0) H[14C][18O]2O- 4.265e-021 3.902e-021 -20.370 -20.409 -0.039 (0) H[14C][18O]O[18O]- 4.265e-021 3.902e-021 -20.370 -20.409 -0.039 (0) [14C]O2[18O]-2 3.809e-021 2.668e-021 -20.419 -20.574 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 3.670e-016 O[18O] 3.663e-016 3.669e-016 -15.436 -15.435 0.001 (0) [18O]2 3.654e-019 3.660e-019 -18.437 -18.436 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.80 -126.66 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.55 -21.05 -1.50 [14C][18O]2 [14C]H4(g) -134.49 -137.35 -2.86 [14C]H4 [14C]O2(g) -14.18 -15.65 -1.47 [14C]O2 [14C]O[18O](g) -16.56 -18.35 -1.79 [14C]O[18O] [18O]2(g) -16.15 -18.44 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.71 -12.56 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.86 -7.16 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.65 -4.46 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.55 -9.86 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.84 -124.70 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.52 -39.67 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.14 -13.04 -2.89 O2 O[18O](g) -12.84 -15.74 -2.89 O[18O] Reaction step 30. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 30 1.5000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.26e-002 Calcite 1.23e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 7.60e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.56e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.07e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.38e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 8.48e-007 3.39e-008 6.75e-005 Ca[13C]O[18O]2(s) 1.74e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.19e-012 4.76e-014 9.49e-011 Ca[14C]O3(s) 2.75e-015 3.57e-017 2.19e-013 Ca[14C]O2[18O](s) 1.69e-017 2.20e-019 1.35e-015 Ca[14C]O[18O]2(s) 3.47e-020 4.51e-022 2.76e-018 Ca[14C][18O]3(s) 2.37e-023 3.09e-025 1.89e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9921 permil R(13C) 1.11206e-002 -5.3301 permil R(14C) 2.20960e-013 18.791 pmc R(18O) H2O(l) 1.99519e-003 -4.9936 permil R(18O) OH- 1.92122e-003 -41.881 permil R(18O) H3O+ 2.04132e-003 18.014 permil R(18O) O2(aq) 1.99519e-003 -4.9936 permil R(13C) CO2(aq) 1.10410e-002 -12.448 permil R(14C) CO2(aq) 2.17806e-013 18.523 pmc R(18O) CO2(aq) 2.07915e-003 36.88 permil R(18O) HCO3- 1.99519e-003 -4.9936 permil R(13C) HCO3- 1.11371e-002 -3.8569 permil R(14C) HCO3- 2.21612e-013 18.846 pmc R(18O) CO3-2 1.99519e-003 -4.9936 permil R(13C) CO3-2 1.11211e-002 -5.2865 permil R(14C) CO3-2 2.20977e-013 18.792 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11591e-002 -1.8839 permil R(14C) Calcite 2.22491e-013 18.921 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2408e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5933e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.494e-005 6.476e-005 [14C] 1.290e-015 1.287e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.267 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.858e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.647 -124.646 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.375e-040 H2 2.188e-040 2.191e-040 -39.660 -39.659 0.001 (0) O(0) 1.733e-013 O2 8.633e-014 8.647e-014 -13.064 -13.063 0.001 (0) O[18O] 3.445e-016 3.450e-016 -15.463 -15.462 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.604 -126.603 0.001 (0) [13C](4) 6.494e-005 H[13C]O3- 5.238e-005 4.793e-005 -4.281 -4.319 -0.039 (0) [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) H[13C]O[18O]O- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) H[13C]O2[18O]- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.572e-008 4.580e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.115e-008 2.182e-008 -7.507 -7.661 -0.155 (0) CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.439 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-010 1.306e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.309 -137.308 0.001 (0) [14C](4) 1.290e-015 H[14C]O3- 1.042e-015 9.536e-016 -14.982 -15.021 -0.039 (0) [14C]O2 2.169e-016 2.173e-016 -15.664 -15.663 0.001 (0) CaH[14C]O3+ 2.201e-017 2.019e-017 -16.657 -16.695 -0.037 (0) H[14C][18O]O2- 2.080e-018 1.903e-018 -17.682 -17.721 -0.039 (0) H[14C]O[18O]O- 2.080e-018 1.903e-018 -17.682 -17.721 -0.039 (0) H[14C]O2[18O]- 2.080e-018 1.903e-018 -17.682 -17.721 -0.039 (0) Ca[14C]O3 1.207e-018 1.209e-018 -17.918 -17.918 0.001 (0) [14C]O[18O] 9.019e-019 9.034e-019 -18.045 -18.044 0.001 (0) [14C]O3-2 6.190e-019 4.336e-019 -18.208 -18.363 -0.155 (0) CaH[14C]O2[18O]+ 4.392e-020 4.029e-020 -19.357 -19.395 -0.037 (0) CaH[14C][18O]O2+ 4.392e-020 4.029e-020 -19.357 -19.395 -0.037 (0) CaH[14C]O[18O]O+ 4.392e-020 4.029e-020 -19.357 -19.395 -0.037 (0) Ca[14C]O2[18O] 7.223e-021 7.235e-021 -20.141 -20.141 0.001 (0) H[14C][18O]2O- 4.149e-021 3.796e-021 -20.382 -20.421 -0.039 (0) H[14C][18O]O[18O]- 4.149e-021 3.796e-021 -20.382 -20.421 -0.039 (0) H[14C]O[18O]2- 4.149e-021 3.796e-021 -20.382 -20.421 -0.039 (0) [14C]O2[18O]-2 3.705e-021 2.596e-021 -20.431 -20.586 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 3.452e-016 O[18O] 3.445e-016 3.450e-016 -15.463 -15.462 0.001 (0) [18O]2 3.436e-019 3.442e-019 -18.464 -18.463 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.74 -126.60 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.56 -21.06 -1.50 [14C][18O]2 [14C]H4(g) -134.45 -137.31 -2.86 [14C]H4 [14C]O2(g) -14.19 -15.66 -1.47 [14C]O2 [14C]O[18O](g) -16.58 -18.36 -1.79 [14C]O[18O] [18O]2(g) -16.17 -18.46 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.72 -12.57 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.87 -7.17 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.66 -4.47 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.56 -9.87 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.79 -124.65 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.51 -39.66 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.17 -13.06 -2.89 O2 O[18O](g) -12.87 -15.76 -2.89 O[18O] Reaction step 31. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 31 1.5500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.31e-002 Calcite 1.28e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 7.90e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.62e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.11e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.43e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 8.82e-007 3.39e-008 6.75e-005 Ca[13C]O[18O]2(s) 1.81e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.24e-012 4.76e-014 9.49e-011 Ca[14C]O3(s) 2.78e-015 3.38e-017 2.13e-013 Ca[14C]O2[18O](s) 1.71e-017 2.08e-019 1.31e-015 Ca[14C]O[18O]2(s) 3.51e-020 4.28e-022 2.69e-018 Ca[14C][18O]3(s) 2.40e-023 2.93e-025 1.84e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9919 permil R(13C) 1.11218e-002 -5.2259 permil R(14C) 2.15115e-013 18.294 pmc R(18O) H2O(l) 1.99519e-003 -4.9934 permil R(18O) OH- 1.92122e-003 -41.881 permil R(18O) H3O+ 2.04132e-003 18.014 permil R(18O) O2(aq) 1.99519e-003 -4.9934 permil R(13C) CO2(aq) 1.10422e-002 -12.345 permil R(14C) CO2(aq) 2.12045e-013 18.033 pmc R(18O) CO2(aq) 2.07915e-003 36.88 permil R(18O) HCO3- 1.99519e-003 -4.9934 permil R(13C) HCO3- 1.11382e-002 -3.7526 permil R(14C) HCO3- 2.15751e-013 18.348 pmc R(18O) CO3-2 1.99519e-003 -4.9934 permil R(13C) CO3-2 1.11223e-002 -5.1823 permil R(14C) CO3-2 2.15132e-013 18.295 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11603e-002 -1.7794 permil R(14C) Calcite 2.16606e-013 18.421 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2619e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7621e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.495e-005 6.476e-005 [14C] 1.256e-015 1.253e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.245 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.847e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.470 -124.470 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.844e-040 H2 2.422e-040 2.426e-040 -39.616 -39.615 0.001 (0) O(0) 1.414e-013 O2 7.043e-014 7.055e-014 -13.152 -13.152 0.001 (0) O[18O] 2.811e-016 2.815e-016 -15.551 -15.551 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.427 -126.426 0.001 (0) [13C](4) 6.495e-005 H[13C]O3- 5.239e-005 4.793e-005 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-005 1.101e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) H[13C]O2[18O]- 1.045e-007 9.563e-008 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.045e-007 9.563e-008 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.045e-007 9.563e-008 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.573e-008 4.580e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.439 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-010 1.306e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.144 -137.143 0.001 (0) [14C](4) 1.256e-015 H[14C]O3- 1.015e-015 9.284e-016 -14.994 -15.032 -0.039 (0) [14C]O2 2.112e-016 2.115e-016 -15.675 -15.675 0.001 (0) CaH[14C]O3+ 2.143e-017 1.966e-017 -16.669 -16.706 -0.037 (0) H[14C][18O]O2- 2.025e-018 1.852e-018 -17.694 -17.732 -0.039 (0) H[14C]O[18O]O- 2.025e-018 1.852e-018 -17.694 -17.732 -0.039 (0) H[14C]O2[18O]- 2.025e-018 1.852e-018 -17.694 -17.732 -0.039 (0) Ca[14C]O3 1.175e-018 1.177e-018 -17.930 -17.929 0.001 (0) [14C]O[18O] 8.781e-019 8.795e-019 -18.056 -18.056 0.001 (0) [14C]O3-2 6.026e-019 4.222e-019 -18.220 -18.375 -0.155 (0) CaH[14C]O2[18O]+ 4.276e-020 3.922e-020 -19.369 -19.406 -0.037 (0) CaH[14C][18O]O2+ 4.276e-020 3.922e-020 -19.369 -19.406 -0.037 (0) CaH[14C]O[18O]O+ 4.276e-020 3.922e-020 -19.369 -19.406 -0.037 (0) Ca[14C]O2[18O] 7.032e-021 7.043e-021 -20.153 -20.152 0.001 (0) H[14C][18O]O[18O]- 4.040e-021 3.696e-021 -20.394 -20.432 -0.039 (0) H[14C]O[18O]2- 4.040e-021 3.696e-021 -20.394 -20.432 -0.039 (0) H[14C][18O]2O- 4.040e-021 3.696e-021 -20.394 -20.432 -0.039 (0) [14C]O2[18O]-2 3.607e-021 2.527e-021 -20.443 -20.597 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.816e-016 O[18O] 2.811e-016 2.815e-016 -15.551 -15.551 0.001 (0) [18O]2 2.804e-019 2.808e-019 -18.552 -18.552 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.57 -126.43 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.57 -21.07 -1.50 [14C][18O]2 [14C]H4(g) -134.28 -137.14 -2.86 [14C]H4 [14C]O2(g) -14.21 -15.67 -1.47 [14C]O2 [14C]O[18O](g) -16.59 -18.37 -1.79 [14C]O[18O] [18O]2(g) -16.26 -18.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.73 -12.58 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.88 -7.18 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.67 -4.48 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.57 -9.88 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.61 -124.47 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.47 -39.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.26 -13.15 -2.89 O2 O[18O](g) -12.96 -15.85 -2.89 O[18O] Reaction step 32. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 32 1.6000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.36e-002 Calcite 1.33e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 8.20e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.68e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.15e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.49e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 9.16e-007 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 1.88e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.29e-012 4.76e-014 9.49e-011 Ca[14C]O3(s) 2.81e-015 3.21e-017 2.07e-013 Ca[14C]O2[18O](s) 1.73e-017 1.98e-019 1.28e-015 Ca[14C]O[18O]2(s) 3.55e-020 4.05e-022 2.62e-018 Ca[14C][18O]3(s) 2.43e-023 2.77e-025 1.79e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9918 permil R(13C) 1.11229e-002 -5.1271 permil R(14C) 2.09572e-013 17.822 pmc R(18O) H2O(l) 1.99519e-003 -4.9933 permil R(18O) OH- 1.92122e-003 -41.881 permil R(18O) H3O+ 2.04132e-003 18.015 permil R(18O) O2(aq) 1.99519e-003 -4.9933 permil R(13C) CO2(aq) 1.10433e-002 -12.247 permil R(14C) CO2(aq) 2.06581e-013 17.568 pmc R(18O) CO2(aq) 2.07915e-003 36.881 permil R(18O) HCO3- 1.99519e-003 -4.9933 permil R(13C) HCO3- 1.11394e-002 -3.6537 permil R(14C) HCO3- 2.10191e-013 17.875 pmc R(18O) CO3-2 1.99519e-003 -4.9933 permil R(13C) CO3-2 1.11234e-002 -5.0835 permil R(14C) CO3-2 2.09588e-013 17.824 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11614e-002 -1.6802 permil R(14C) Calcite 2.11025e-013 17.946 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2816e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7646e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.496e-005 6.477e-005 [14C] 1.224e-015 1.220e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.235 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.833e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.394 -124.394 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.060e-040 H2 2.530e-040 2.534e-040 -39.597 -39.596 0.001 (0) O(0) 1.296e-013 O2 6.454e-014 6.465e-014 -13.190 -13.189 0.001 (0) O[18O] 2.575e-016 2.580e-016 -15.589 -15.588 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.351 -126.351 0.001 (0) [13C](4) 6.496e-005 H[13C]O3- 5.240e-005 4.793e-005 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) H[13C][18O]O2- 1.045e-007 9.564e-008 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.045e-007 9.564e-008 -6.981 -7.019 -0.039 (0) H[13C]O2[18O]- 1.045e-007 9.564e-008 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.573e-008 4.580e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.079 -137.079 0.001 (0) [14C](4) 1.224e-015 H[14C]O3- 9.887e-016 9.045e-016 -15.005 -15.044 -0.039 (0) [14C]O2 2.057e-016 2.061e-016 -15.687 -15.686 0.001 (0) CaH[14C]O3+ 2.088e-017 1.915e-017 -16.680 -16.718 -0.037 (0) H[14C][18O]O2- 1.973e-018 1.805e-018 -17.705 -17.744 -0.039 (0) H[14C]O[18O]O- 1.973e-018 1.805e-018 -17.705 -17.744 -0.039 (0) H[14C]O2[18O]- 1.973e-018 1.805e-018 -17.705 -17.744 -0.039 (0) Ca[14C]O3 1.144e-018 1.146e-018 -17.941 -17.941 0.001 (0) [14C]O[18O] 8.554e-019 8.568e-019 -18.068 -18.067 0.001 (0) [14C]O3-2 5.871e-019 4.113e-019 -18.231 -18.386 -0.155 (0) CaH[14C]O2[18O]+ 4.165e-020 3.821e-020 -19.380 -19.418 -0.037 (0) CaH[14C][18O]O2+ 4.165e-020 3.821e-020 -19.380 -19.418 -0.037 (0) CaH[14C]O[18O]O+ 4.165e-020 3.821e-020 -19.380 -19.418 -0.037 (0) Ca[14C]O2[18O] 6.850e-021 6.862e-021 -20.164 -20.164 0.001 (0) H[14C]O[18O]2- 3.936e-021 3.601e-021 -20.405 -20.444 -0.039 (0) H[14C][18O]2O- 3.936e-021 3.601e-021 -20.405 -20.444 -0.039 (0) H[14C][18O]O[18O]- 3.936e-021 3.601e-021 -20.405 -20.444 -0.039 (0) [14C]O2[18O]-2 3.514e-021 2.462e-021 -20.454 -20.609 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.581e-016 O[18O] 2.575e-016 2.580e-016 -15.589 -15.588 0.001 (0) [18O]2 2.569e-019 2.573e-019 -18.590 -18.589 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.49 -126.35 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.58 -21.09 -1.50 [14C][18O]2 [14C]H4(g) -134.22 -137.08 -2.86 [14C]H4 [14C]O2(g) -14.22 -15.69 -1.47 [14C]O2 [14C]O[18O](g) -16.60 -18.39 -1.79 [14C]O[18O] [18O]2(g) -16.30 -18.59 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.75 -12.59 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.89 -7.19 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.68 -4.49 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.58 -9.89 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.53 -124.39 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.45 -39.60 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.30 -13.19 -2.89 O2 O[18O](g) -13.00 -15.89 -2.89 O[18O] Reaction step 33. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 33 1.6500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.41e-002 Calcite 1.38e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 8.51e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.75e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.19e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.54e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 9.50e-007 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 1.95e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.33e-012 4.76e-014 9.49e-011 Ca[14C]O3(s) 2.84e-015 3.05e-017 2.02e-013 Ca[14C]O2[18O](s) 1.75e-017 1.88e-019 1.25e-015 Ca[14C]O[18O]2(s) 3.59e-020 3.85e-022 2.56e-018 Ca[14C][18O]3(s) 2.46e-023 2.64e-025 1.75e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9916 permil R(13C) 1.11239e-002 -5.0333 permil R(14C) 2.04308e-013 17.375 pmc R(18O) H2O(l) 1.99519e-003 -4.9932 permil R(18O) OH- 1.92122e-003 -41.88 permil R(18O) H3O+ 2.04132e-003 18.015 permil R(18O) O2(aq) 1.99519e-003 -4.9932 permil R(13C) CO2(aq) 1.10443e-002 -12.154 permil R(14C) CO2(aq) 2.01392e-013 17.127 pmc R(18O) CO2(aq) 2.07915e-003 36.881 permil R(18O) HCO3- 1.99519e-003 -4.9932 permil R(13C) HCO3- 1.11404e-002 -3.5597 permil R(14C) HCO3- 2.04911e-013 17.426 pmc R(18O) CO3-2 1.99519e-003 -4.9932 permil R(13C) CO3-2 1.11244e-002 -4.9897 permil R(14C) CO3-2 2.04324e-013 17.376 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11625e-002 -1.5861 permil R(14C) Calcite 2.05724e-013 17.495 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2391e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6591e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.496e-005 6.477e-005 [14C] 1.193e-015 1.190e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.227 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.816e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.329 -124.328 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.254e-040 H2 2.627e-040 2.632e-040 -39.581 -39.580 0.001 (0) O(0) 1.202e-013 O2 5.986e-014 5.995e-014 -13.223 -13.222 0.001 (0) O[18O] 2.388e-016 2.392e-016 -15.622 -15.621 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.286 -126.285 0.001 (0) [13C](4) 6.496e-005 H[13C]O3- 5.240e-005 4.794e-005 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.994 -0.037 (0) H[13C]O[18O]O- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 (0) H[13C]O2[18O]- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.573e-008 4.581e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.025 -137.024 0.001 (0) [14C](4) 1.193e-015 H[14C]O3- 9.638e-016 8.818e-016 -15.016 -15.055 -0.039 (0) [14C]O2 2.006e-016 2.009e-016 -15.698 -15.697 0.001 (0) CaH[14C]O3+ 2.035e-017 1.867e-017 -16.691 -16.729 -0.037 (0) H[14C][18O]O2- 1.923e-018 1.759e-018 -17.716 -17.755 -0.039 (0) H[14C]O[18O]O- 1.923e-018 1.759e-018 -17.716 -17.755 -0.039 (0) H[14C]O2[18O]- 1.923e-018 1.759e-018 -17.716 -17.755 -0.039 (0) Ca[14C]O3 1.116e-018 1.118e-018 -17.952 -17.952 0.001 (0) [14C]O[18O] 8.340e-019 8.353e-019 -18.079 -18.078 0.001 (0) [14C]O3-2 5.724e-019 4.010e-019 -18.242 -18.397 -0.155 (0) CaH[14C]O2[18O]+ 4.061e-020 3.725e-020 -19.391 -19.429 -0.037 (0) CaH[14C][18O]O2+ 4.061e-020 3.725e-020 -19.391 -19.429 -0.037 (0) CaH[14C]O[18O]O+ 4.061e-020 3.725e-020 -19.391 -19.429 -0.037 (0) Ca[14C]O2[18O] 6.678e-021 6.689e-021 -20.175 -20.175 0.001 (0) H[14C][18O]2O- 3.837e-021 3.510e-021 -20.416 -20.455 -0.039 (0) H[14C][18O]O[18O]- 3.837e-021 3.510e-021 -20.416 -20.455 -0.039 (0) H[14C]O[18O]2- 3.837e-021 3.510e-021 -20.416 -20.455 -0.039 (0) [14C]O2[18O]-2 3.426e-021 2.400e-021 -20.465 -20.620 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.393e-016 O[18O] 2.388e-016 2.392e-016 -15.622 -15.621 0.001 (0) [18O]2 2.383e-019 2.387e-019 -18.623 -18.622 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.43 -126.29 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.59 -21.10 -1.50 [14C][18O]2 [14C]H4(g) -134.16 -137.02 -2.86 [14C]H4 [14C]O2(g) -14.23 -15.70 -1.47 [14C]O2 [14C]O[18O](g) -16.61 -18.40 -1.79 [14C]O[18O] [18O]2(g) -16.33 -18.62 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.76 -12.60 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.90 -7.20 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.69 -4.50 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.59 -9.90 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.47 -124.33 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.43 -39.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.33 -13.22 -2.89 O2 O[18O](g) -13.03 -15.92 -2.89 O[18O] Reaction step 34. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 34 1.7000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.46e-002 Calcite 1.43e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 8.81e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.81e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.24e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.60e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 9.84e-007 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 2.02e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.38e-012 4.76e-014 9.49e-011 Ca[14C]O3(s) 2.87e-015 2.90e-017 1.97e-013 Ca[14C]O2[18O](s) 1.77e-017 1.78e-019 1.21e-015 Ca[14C]O[18O]2(s) 3.63e-020 3.66e-022 2.49e-018 Ca[14C][18O]3(s) 2.48e-023 2.51e-025 1.71e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9915 permil R(13C) 1.11249e-002 -4.944 permil R(14C) 1.99301e-013 16.949 pmc R(18O) H2O(l) 1.99519e-003 -4.993 permil R(18O) OH- 1.92122e-003 -41.88 permil R(18O) H3O+ 2.04132e-003 18.015 permil R(18O) O2(aq) 1.99519e-003 -4.993 permil R(13C) CO2(aq) 1.10453e-002 -12.065 permil R(14C) CO2(aq) 1.96457e-013 16.707 pmc R(18O) CO2(aq) 2.07915e-003 36.881 permil R(18O) HCO3- 1.99519e-003 -4.993 permil R(13C) HCO3- 1.11414e-002 -3.4703 permil R(14C) HCO3- 1.99890e-013 16.999 pmc R(18O) CO3-2 1.99519e-003 -4.993 permil R(13C) CO3-2 1.11254e-002 -4.9004 permil R(14C) CO3-2 1.99317e-013 16.95 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11635e-002 -1.4965 permil R(14C) Calcite 2.00683e-013 17.066 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2625e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6798e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.497e-005 6.478e-005 [14C] 1.164e-015 1.161e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.200 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.802e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.108 -124.107 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.968e-040 H2 2.984e-040 2.989e-040 -39.525 -39.524 0.001 (0) O(0) 9.317e-014 O2 4.640e-014 4.648e-014 -13.333 -13.333 0.001 (0) O[18O] 1.852e-016 1.855e-016 -15.732 -15.732 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.065 -126.064 0.001 (0) [13C](4) 6.497e-005 H[13C]O3- 5.240e-005 4.794e-005 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.574e-008 4.581e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.814 -136.814 0.001 (0) [14C](4) 1.164e-015 H[14C]O3- 9.402e-016 8.602e-016 -15.027 -15.065 -0.039 (0) [14C]O2 1.956e-016 1.960e-016 -15.709 -15.708 0.001 (0) CaH[14C]O3+ 1.985e-017 1.821e-017 -16.702 -16.740 -0.037 (0) H[14C][18O]O2- 1.876e-018 1.716e-018 -17.727 -17.765 -0.039 (0) H[14C]O[18O]O- 1.876e-018 1.716e-018 -17.727 -17.765 -0.039 (0) H[14C]O2[18O]- 1.876e-018 1.716e-018 -17.727 -17.765 -0.039 (0) Ca[14C]O3 1.088e-018 1.090e-018 -17.963 -17.962 0.001 (0) [14C]O[18O] 8.135e-019 8.149e-019 -18.090 -18.089 0.001 (0) [14C]O3-2 5.583e-019 3.911e-019 -18.253 -18.408 -0.155 (0) CaH[14C]O2[18O]+ 3.961e-020 3.634e-020 -19.402 -19.440 -0.037 (0) CaH[14C][18O]O2+ 3.961e-020 3.634e-020 -19.402 -19.440 -0.037 (0) CaH[14C]O[18O]O+ 3.961e-020 3.634e-020 -19.402 -19.440 -0.037 (0) Ca[14C]O2[18O] 6.515e-021 6.525e-021 -20.186 -20.185 0.001 (0) H[14C][18O]O[18O]- 3.743e-021 3.424e-021 -20.427 -20.465 -0.039 (0) H[14C]O[18O]2- 3.743e-021 3.424e-021 -20.427 -20.465 -0.039 (0) H[14C][18O]2O- 3.743e-021 3.424e-021 -20.427 -20.465 -0.039 (0) [14C]O2[18O]-2 3.342e-021 2.341e-021 -20.476 -20.631 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.855e-016 O[18O] 1.852e-016 1.855e-016 -15.732 -15.732 0.001 (0) [18O]2 1.847e-019 1.850e-019 -18.734 -18.733 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.20 -126.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.60 -21.11 -1.50 [14C][18O]2 [14C]H4(g) -133.95 -136.81 -2.86 [14C]H4 [14C]O2(g) -14.24 -15.71 -1.47 [14C]O2 [14C]O[18O](g) -16.62 -18.41 -1.79 [14C]O[18O] [18O]2(g) -16.44 -18.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.77 -12.61 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.92 -7.21 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.70 -4.51 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.60 -9.91 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.25 -124.11 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.37 -39.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.44 -13.33 -2.89 O2 O[18O](g) -13.14 -16.03 -2.89 O[18O] Reaction step 35. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 35 1.7500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.51e-002 Calcite 1.48e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 9.11e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.87e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.28e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.65e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.02e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 2.09e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.43e-012 4.76e-014 9.49e-011 Ca[14C]O3(s) 2.90e-015 2.76e-017 1.93e-013 Ca[14C]O2[18O](s) 1.79e-017 1.70e-019 1.19e-015 Ca[14C]O[18O]2(s) 3.66e-020 3.49e-022 2.43e-018 Ca[14C][18O]3(s) 2.51e-023 2.39e-025 1.67e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9914 permil R(13C) 1.11259e-002 -4.8591 permil R(14C) 1.94534e-013 16.544 pmc R(18O) H2O(l) 1.99519e-003 -4.9929 permil R(18O) OH- 1.92122e-003 -41.88 permil R(18O) H3O+ 2.04132e-003 18.015 permil R(18O) O2(aq) 1.99519e-003 -4.9929 permil R(13C) CO2(aq) 1.10463e-002 -11.981 permil R(14C) CO2(aq) 1.91758e-013 16.307 pmc R(18O) CO2(aq) 2.07915e-003 36.881 permil R(18O) HCO3- 1.99519e-003 -4.9929 permil R(13C) HCO3- 1.11424e-002 -3.3852 permil R(14C) HCO3- 1.95109e-013 16.592 pmc R(18O) CO3-2 1.99519e-003 -4.9929 permil R(13C) CO3-2 1.11264e-002 -4.8155 permil R(14C) CO3-2 1.94549e-013 16.545 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11644e-002 -1.4113 permil R(14C) Calcite 1.95883e-013 16.658 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2562e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.745e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.498e-005 6.479e-005 [14C] 1.136e-015 1.133e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.203 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.808e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.138 -124.138 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.864e-040 H2 2.932e-040 2.937e-040 -39.533 -39.532 0.001 (0) O(0) 9.650e-014 O2 4.806e-014 4.814e-014 -13.318 -13.318 0.001 (0) O[18O] 1.918e-016 1.921e-016 -15.717 -15.717 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.095 -126.094 0.001 (0) [13C](4) 6.498e-005 H[13C]O3- 5.241e-005 4.795e-005 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) H[13C][18O]O2- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.574e-008 4.582e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.117e-008 2.183e-008 -7.506 -7.661 -0.155 (0) CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.856 -136.855 0.001 (0) [14C](4) 1.136e-015 H[14C]O3- 9.177e-016 8.396e-016 -15.037 -15.076 -0.039 (0) [14C]O2 1.910e-016 1.913e-016 -15.719 -15.718 0.001 (0) CaH[14C]O3+ 1.938e-017 1.778e-017 -16.713 -16.750 -0.037 (0) H[14C][18O]O2- 1.831e-018 1.675e-018 -17.737 -17.776 -0.039 (0) H[14C]O[18O]O- 1.831e-018 1.675e-018 -17.737 -17.776 -0.039 (0) H[14C]O2[18O]- 1.831e-018 1.675e-018 -17.737 -17.776 -0.039 (0) Ca[14C]O3 1.062e-018 1.064e-018 -17.974 -17.973 0.001 (0) [14C]O[18O] 7.941e-019 7.954e-019 -18.100 -18.099 0.001 (0) [14C]O3-2 5.450e-019 3.818e-019 -18.264 -18.418 -0.155 (0) CaH[14C]O2[18O]+ 3.866e-020 3.547e-020 -19.413 -19.450 -0.037 (0) CaH[14C][18O]O2+ 3.866e-020 3.547e-020 -19.413 -19.450 -0.037 (0) CaH[14C]O[18O]O+ 3.866e-020 3.547e-020 -19.413 -19.450 -0.037 (0) Ca[14C]O2[18O] 6.359e-021 6.369e-021 -20.197 -20.196 0.001 (0) H[14C]O[18O]2- 3.653e-021 3.342e-021 -20.437 -20.476 -0.039 (0) H[14C][18O]2O- 3.653e-021 3.342e-021 -20.437 -20.476 -0.039 (0) H[14C][18O]O[18O]- 3.653e-021 3.342e-021 -20.437 -20.476 -0.039 (0) [14C]O2[18O]-2 3.262e-021 2.285e-021 -20.487 -20.641 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.922e-016 O[18O] 1.918e-016 1.921e-016 -15.717 -15.717 0.001 (0) [18O]2 1.913e-019 1.916e-019 -18.718 -18.718 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.23 -126.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.61 -21.12 -1.50 [14C][18O]2 [14C]H4(g) -133.99 -136.85 -2.86 [14C]H4 [14C]O2(g) -14.25 -15.72 -1.47 [14C]O2 [14C]O[18O](g) -16.63 -18.42 -1.79 [14C]O[18O] [18O]2(g) -16.43 -18.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.78 -12.62 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.93 -7.22 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.72 -4.52 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.61 -9.92 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.28 -124.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.38 -39.53 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.43 -13.32 -2.89 O2 O[18O](g) -13.13 -16.02 -2.89 O[18O] Reaction step 36. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 36 1.8000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.56e-002 Calcite 1.53e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 9.42e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.93e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.32e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.71e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.05e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 2.16e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.48e-012 4.76e-014 9.49e-011 Ca[14C]O3(s) 2.93e-015 2.63e-017 1.88e-013 Ca[14C]O2[18O](s) 1.80e-017 1.62e-019 1.16e-015 Ca[14C]O[18O]2(s) 3.70e-020 3.32e-022 2.38e-018 Ca[14C][18O]3(s) 2.53e-023 2.27e-025 1.63e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9912 permil R(13C) 1.11268e-002 -4.7781 permil R(14C) 1.89990e-013 16.157 pmc R(18O) H2O(l) 1.99519e-003 -4.9927 permil R(18O) OH- 1.92122e-003 -41.88 permil R(18O) H3O+ 2.04132e-003 18.015 permil R(18O) O2(aq) 1.99519e-003 -4.9927 permil R(13C) CO2(aq) 1.10472e-002 -11.9 permil R(14C) CO2(aq) 1.87278e-013 15.927 pmc R(18O) CO2(aq) 2.07915e-003 36.881 permil R(18O) HCO3- 1.99519e-003 -4.9927 permil R(13C) HCO3- 1.11433e-002 -3.3041 permil R(14C) HCO3- 1.90551e-013 16.205 pmc R(18O) CO3-2 1.99519e-003 -4.9927 permil R(13C) CO3-2 1.11273e-002 -4.7344 permil R(14C) CO3-2 1.90005e-013 16.158 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11653e-002 -1.33 permil R(14C) Calcite 1.91307e-013 16.269 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2214e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6727e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.498e-005 6.479e-005 [14C] 1.110e-015 1.106e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.176 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.795e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.921 -123.920 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.646e-040 H2 3.323e-040 3.328e-040 -39.478 -39.478 0.001 (0) O(0) 7.513e-014 O2 3.742e-014 3.748e-014 -13.427 -13.426 0.001 (0) O[18O] 1.493e-016 1.496e-016 -15.826 -15.825 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.878 -125.877 0.001 (0) [13C](4) 6.498e-005 H[13C]O3- 5.241e-005 4.795e-005 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) H[13C]O[18O]O- 1.046e-007 9.567e-008 -6.981 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-007 9.567e-008 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-007 9.567e-008 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.575e-008 4.582e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.117e-008 2.184e-008 -7.506 -7.661 -0.155 (0) CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.648 -136.648 0.001 (0) [14C](4) 1.110e-015 H[14C]O3- 8.963e-016 8.200e-016 -15.048 -15.086 -0.039 (0) [14C]O2 1.865e-016 1.868e-016 -15.729 -15.729 0.001 (0) CaH[14C]O3+ 1.893e-017 1.736e-017 -16.723 -16.760 -0.037 (0) H[14C][18O]O2- 1.788e-018 1.636e-018 -17.748 -17.786 -0.039 (0) H[14C]O[18O]O- 1.788e-018 1.636e-018 -17.748 -17.786 -0.039 (0) H[14C]O2[18O]- 1.788e-018 1.636e-018 -17.748 -17.786 -0.039 (0) Ca[14C]O3 1.038e-018 1.039e-018 -17.984 -17.983 0.001 (0) [14C]O[18O] 7.755e-019 7.768e-019 -18.110 -18.110 0.001 (0) [14C]O3-2 5.322e-019 3.729e-019 -18.274 -18.428 -0.155 (0) CaH[14C]O2[18O]+ 3.776e-020 3.464e-020 -19.423 -19.460 -0.037 (0) CaH[14C][18O]O2+ 3.776e-020 3.464e-020 -19.423 -19.460 -0.037 (0) CaH[14C]O[18O]O+ 3.776e-020 3.464e-020 -19.423 -19.460 -0.037 (0) Ca[14C]O2[18O] 6.210e-021 6.221e-021 -20.207 -20.206 0.001 (0) H[14C][18O]2O- 3.568e-021 3.264e-021 -20.448 -20.486 -0.039 (0) H[14C][18O]O[18O]- 3.568e-021 3.264e-021 -20.448 -20.486 -0.039 (0) H[14C]O[18O]2- 3.568e-021 3.264e-021 -20.448 -20.486 -0.039 (0) [14C]O2[18O]-2 3.186e-021 2.232e-021 -20.497 -20.651 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.496e-016 O[18O] 1.493e-016 1.496e-016 -15.826 -15.825 0.001 (0) [18O]2 1.490e-019 1.492e-019 -18.827 -18.826 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.02 -125.88 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.63 -21.13 -1.50 [14C][18O]2 [14C]H4(g) -133.79 -136.65 -2.86 [14C]H4 [14C]O2(g) -14.26 -15.73 -1.47 [14C]O2 [14C]O[18O](g) -16.64 -18.43 -1.79 [14C]O[18O] [18O]2(g) -16.54 -18.83 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.79 -12.63 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.94 -7.23 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.73 -4.53 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.62 -9.93 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.06 -123.92 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.33 -39.48 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.53 -13.43 -2.89 O2 O[18O](g) -13.23 -16.13 -2.89 O[18O] Reaction step 37. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 37 1.8500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.61e-002 Calcite 1.58e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 9.72e-005 3.03e-006 6.05e-003 CaCO[18O]2(s) 1.99e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.36e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.76e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.09e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 2.23e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.52e-012 4.76e-014 9.49e-011 Ca[14C]O3(s) 2.95e-015 2.51e-017 1.84e-013 Ca[14C]O2[18O](s) 1.82e-017 1.55e-019 1.13e-015 Ca[14C]O[18O]2(s) 3.73e-020 3.17e-022 2.32e-018 Ca[14C][18O]3(s) 2.55e-023 2.17e-025 1.59e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9911 permil R(13C) 1.11276e-002 -4.7007 permil R(14C) 1.85653e-013 15.788 pmc R(18O) H2O(l) 1.99519e-003 -4.9926 permil R(18O) OH- 1.92122e-003 -41.88 permil R(18O) H3O+ 2.04132e-003 18.015 permil R(18O) O2(aq) 1.99519e-003 -4.9926 permil R(13C) CO2(aq) 1.10480e-002 -11.824 permil R(14C) CO2(aq) 1.83003e-013 15.563 pmc R(18O) CO2(aq) 2.07915e-003 36.881 permil R(18O) HCO3- 1.99519e-003 -4.9926 permil R(13C) HCO3- 1.11441e-002 -3.2267 permil R(14C) HCO3- 1.86202e-013 15.835 pmc R(18O) CO3-2 1.99519e-003 -4.9926 permil R(13C) CO3-2 1.11281e-002 -4.6571 permil R(14C) CO3-2 1.85667e-013 15.79 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11662e-002 -1.2524 permil R(14C) Calcite 1.86940e-013 15.898 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2548e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7013e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.499e-005 6.480e-005 [14C] 1.084e-015 1.081e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.205 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.783e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.152 -124.151 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.818e-040 H2 2.909e-040 2.914e-040 -39.536 -39.536 0.001 (0) O(0) 9.803e-014 O2 4.882e-014 4.890e-014 -13.311 -13.311 0.001 (0) O[18O] 1.948e-016 1.951e-016 -15.710 -15.710 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.109 -126.108 0.001 (0) [13C](4) 6.499e-005 H[13C]O3- 5.242e-005 4.796e-005 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.575e-008 4.582e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.117e-008 2.184e-008 -7.506 -7.661 -0.155 (0) CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 (0) H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) H[13C][18O]2O- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.889 -136.889 0.001 (0) [14C](4) 1.084e-015 H[14C]O3- 8.758e-016 8.013e-016 -15.058 -15.096 -0.039 (0) [14C]O2 1.822e-016 1.825e-016 -15.739 -15.739 0.001 (0) CaH[14C]O3+ 1.849e-017 1.697e-017 -16.733 -16.770 -0.037 (0) H[14C][18O]O2- 1.747e-018 1.599e-018 -17.758 -17.796 -0.039 (0) H[14C]O[18O]O- 1.747e-018 1.599e-018 -17.758 -17.796 -0.039 (0) H[14C]O2[18O]- 1.747e-018 1.599e-018 -17.758 -17.796 -0.039 (0) Ca[14C]O3 1.014e-018 1.016e-018 -17.994 -17.993 0.001 (0) [14C]O[18O] 7.578e-019 7.591e-019 -18.120 -18.120 0.001 (0) [14C]O3-2 5.201e-019 3.644e-019 -18.284 -18.438 -0.155 (0) CaH[14C]O2[18O]+ 3.690e-020 3.385e-020 -19.433 -19.470 -0.037 (0) CaH[14C][18O]O2+ 3.690e-020 3.385e-020 -19.433 -19.470 -0.037 (0) CaH[14C]O[18O]O+ 3.690e-020 3.385e-020 -19.433 -19.470 -0.037 (0) Ca[14C]O2[18O] 6.069e-021 6.079e-021 -20.217 -20.216 0.001 (0) H[14C][18O]O[18O]- 3.486e-021 3.190e-021 -20.458 -20.496 -0.039 (0) H[14C]O[18O]2- 3.486e-021 3.190e-021 -20.458 -20.496 -0.039 (0) H[14C][18O]2O- 3.486e-021 3.190e-021 -20.458 -20.496 -0.039 (0) [14C]O2[18O]-2 3.113e-021 2.181e-021 -20.507 -20.661 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.952e-016 O[18O] 1.948e-016 1.951e-016 -15.710 -15.710 0.001 (0) [18O]2 1.943e-019 1.947e-019 -18.711 -18.711 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.25 -126.11 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 [14C]H4(g) -134.03 -136.89 -2.86 [14C]H4 [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] [18O]2(g) -16.42 -18.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.80 -12.64 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.95 -7.24 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.74 -4.54 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.63 -9.94 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.29 -124.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.39 -39.54 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.42 -13.31 -2.89 O2 O[18O](g) -13.12 -16.01 -2.89 O[18O] Reaction step 38. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 38 1.9000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.66e-002 Calcite 1.63e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.00e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 2.06e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.41e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.82e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.12e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 2.30e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.57e-012 4.76e-014 9.49e-011 Ca[14C]O3(s) 2.97e-015 2.40e-017 1.80e-013 Ca[14C]O2[18O](s) 1.83e-017 1.48e-019 1.11e-015 Ca[14C]O[18O]2(s) 3.76e-020 3.03e-022 2.27e-018 Ca[14C][18O]3(s) 2.57e-023 2.07e-025 1.55e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9909 permil R(13C) 1.11285e-002 -4.6269 permil R(14C) 1.81510e-013 15.436 pmc R(18O) H2O(l) 1.99519e-003 -4.9925 permil R(18O) OH- 1.92122e-003 -41.88 permil R(18O) H3O+ 2.04132e-003 18.015 permil R(18O) O2(aq) 1.99519e-003 -4.9925 permil R(13C) CO2(aq) 1.10488e-002 -11.75 permil R(14C) CO2(aq) 1.78919e-013 15.216 pmc R(18O) CO2(aq) 2.07915e-003 36.881 permil R(18O) HCO3- 1.99519e-003 -4.9925 permil R(13C) HCO3- 1.11450e-002 -3.1527 permil R(14C) HCO3- 1.82046e-013 15.482 pmc R(18O) CO3-2 1.99519e-003 -4.9925 permil R(13C) CO3-2 1.11290e-002 -4.5833 permil R(14C) CO3-2 1.81524e-013 15.437 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11670e-002 -1.1783 permil R(14C) Calcite 1.82768e-013 15.543 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.261e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.8243e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.499e-005 6.480e-005 [14C] 1.060e-015 1.057e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.242 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.768e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.446 -124.445 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.913e-040 H2 2.457e-040 2.461e-040 -39.610 -39.609 0.001 (0) O(0) 1.375e-013 O2 6.845e-014 6.857e-014 -13.165 -13.164 0.001 (0) O[18O] 2.732e-016 2.736e-016 -15.564 -15.563 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.402 -126.401 0.001 (0) [13C](4) 6.499e-005 H[13C]O3- 5.242e-005 4.796e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) H[13C][18O]O2- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.575e-008 4.583e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.117e-008 2.184e-008 -7.506 -7.661 -0.155 (0) CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) H[13C][18O]2O- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.193 -137.192 0.001 (0) [14C](4) 1.060e-015 H[14C]O3- 8.563e-016 7.834e-016 -15.067 -15.106 -0.039 (0) [14C]O2 1.782e-016 1.785e-016 -15.749 -15.748 0.001 (0) CaH[14C]O3+ 1.808e-017 1.659e-017 -16.743 -16.780 -0.037 (0) H[14C][18O]O2- 1.708e-018 1.563e-018 -17.767 -17.806 -0.039 (0) H[14C]O[18O]O- 1.708e-018 1.563e-018 -17.767 -17.806 -0.039 (0) H[14C]O2[18O]- 1.708e-018 1.563e-018 -17.767 -17.806 -0.039 (0) Ca[14C]O3 9.912e-019 9.929e-019 -18.004 -18.003 0.001 (0) [14C]O[18O] 7.409e-019 7.421e-019 -18.130 -18.130 0.001 (0) [14C]O3-2 5.085e-019 3.562e-019 -18.294 -18.448 -0.155 (0) CaH[14C]O2[18O]+ 3.608e-020 3.309e-020 -19.443 -19.480 -0.037 (0) CaH[14C][18O]O2+ 3.608e-020 3.309e-020 -19.443 -19.480 -0.037 (0) CaH[14C]O[18O]O+ 3.608e-020 3.309e-020 -19.443 -19.480 -0.037 (0) Ca[14C]O2[18O] 5.933e-021 5.943e-021 -20.227 -20.226 0.001 (0) H[14C]O[18O]2- 3.409e-021 3.118e-021 -20.467 -20.506 -0.039 (0) H[14C][18O]2O- 3.409e-021 3.118e-021 -20.467 -20.506 -0.039 (0) H[14C][18O]O[18O]- 3.409e-021 3.118e-021 -20.467 -20.506 -0.039 (0) [14C]O2[18O]-2 3.044e-021 2.132e-021 -20.517 -20.671 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.737e-016 O[18O] 2.732e-016 2.736e-016 -15.564 -15.563 0.001 (0) [18O]2 2.725e-019 2.729e-019 -18.565 -18.564 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.64 -21.15 -1.50 [14C][18O]2 [14C]H4(g) -134.33 -137.19 -2.86 [14C]H4 [14C]O2(g) -14.28 -15.75 -1.47 [14C]O2 [14C]O[18O](g) -16.66 -18.45 -1.79 [14C]O[18O] [18O]2(g) -16.27 -18.56 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.81 -12.65 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.96 -7.25 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.75 -4.55 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.64 -9.95 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.58 -124.44 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.46 -39.61 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.27 -13.16 -2.89 O2 O[18O](g) -12.97 -15.86 -2.89 O[18O] Reaction step 39. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 39 1.9500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.71e-002 Calcite 1.68e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.03e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 2.12e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.45e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.87e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.15e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 2.37e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.62e-012 4.76e-014 9.49e-011 Ca[14C]O3(s) 3.00e-015 2.29e-017 1.76e-013 Ca[14C]O2[18O](s) 1.85e-017 1.41e-019 1.08e-015 Ca[14C]O[18O]2(s) 3.79e-020 2.90e-022 2.22e-018 Ca[14C][18O]3(s) 2.59e-023 1.98e-025 1.52e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9908 permil R(13C) 1.11293e-002 -4.5562 permil R(14C) 1.77548e-013 15.099 pmc R(18O) H2O(l) 1.99519e-003 -4.9923 permil R(18O) OH- 1.92122e-003 -41.88 permil R(18O) H3O+ 2.04132e-003 18.016 permil R(18O) O2(aq) 1.99519e-003 -4.9923 permil R(13C) CO2(aq) 1.10496e-002 -11.68 permil R(14C) CO2(aq) 1.75013e-013 14.884 pmc R(18O) CO2(aq) 2.07916e-003 36.882 permil R(18O) HCO3- 1.99519e-003 -4.9923 permil R(13C) HCO3- 1.11457e-002 -3.0819 permil R(14C) HCO3- 1.78072e-013 15.144 pmc R(18O) CO3-2 1.99519e-003 -4.9923 permil R(13C) CO3-2 1.11297e-002 -4.5126 permil R(14C) CO3-2 1.77561e-013 15.1 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11678e-002 -1.1074 permil R(14C) Calcite 1.78778e-013 15.204 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.3027e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7083e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.499e-005 6.480e-005 [14C] 1.037e-015 1.034e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.263 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.777e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.619 -124.618 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.446e-040 H2 2.223e-040 2.227e-040 -39.653 -39.652 0.001 (0) O(0) 1.679e-013 O2 8.360e-014 8.374e-014 -13.078 -13.077 0.001 (0) O[18O] 3.336e-016 3.342e-016 -15.477 -15.476 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.576 -126.575 0.001 (0) [13C](4) 6.499e-005 H[13C]O3- 5.242e-005 4.796e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) H[13C]O[18O]O- 1.046e-007 9.569e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-007 9.569e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-007 9.569e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.576e-008 4.583e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.118e-008 2.184e-008 -7.506 -7.661 -0.155 (0) CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.376 -137.375 0.001 (0) [14C](4) 1.037e-015 H[14C]O3- 8.376e-016 7.663e-016 -15.077 -15.116 -0.039 (0) [14C]O2 1.743e-016 1.746e-016 -15.759 -15.758 0.001 (0) CaH[14C]O3+ 1.769e-017 1.622e-017 -16.752 -16.790 -0.037 (0) H[14C][18O]O2- 1.671e-018 1.529e-018 -17.777 -17.816 -0.039 (0) H[14C]O[18O]O- 1.671e-018 1.529e-018 -17.777 -17.816 -0.039 (0) H[14C]O2[18O]- 1.671e-018 1.529e-018 -17.777 -17.816 -0.039 (0) Ca[14C]O3 9.696e-019 9.712e-019 -18.013 -18.013 0.001 (0) [14C]O[18O] 7.247e-019 7.259e-019 -18.140 -18.139 0.001 (0) [14C]O3-2 4.974e-019 3.484e-019 -18.303 -18.458 -0.155 (0) CaH[14C]O2[18O]+ 3.529e-020 3.237e-020 -19.452 -19.490 -0.037 (0) CaH[14C][18O]O2+ 3.529e-020 3.237e-020 -19.452 -19.490 -0.037 (0) CaH[14C]O[18O]O+ 3.529e-020 3.237e-020 -19.452 -19.490 -0.037 (0) Ca[14C]O2[18O] 5.804e-021 5.813e-021 -20.236 -20.236 0.001 (0) H[14C][18O]2O- 3.334e-021 3.050e-021 -20.477 -20.516 -0.039 (0) H[14C][18O]O[18O]- 3.334e-021 3.050e-021 -20.477 -20.516 -0.039 (0) H[14C]O[18O]2- 3.334e-021 3.050e-021 -20.477 -20.516 -0.039 (0) [14C]O2[18O]-2 2.977e-021 2.086e-021 -20.526 -20.681 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 3.343e-016 O[18O] 3.336e-016 3.342e-016 -15.477 -15.476 0.001 (0) [18O]2 3.328e-019 3.333e-019 -18.478 -18.477 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.72 -126.58 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.65 -21.16 -1.50 [14C][18O]2 [14C]H4(g) -134.52 -137.38 -2.86 [14C]H4 [14C]O2(g) -14.29 -15.76 -1.47 [14C]O2 [14C]O[18O](g) -16.67 -18.46 -1.79 [14C]O[18O] [18O]2(g) -16.19 -18.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.82 -12.66 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.97 -7.26 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.76 -4.56 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.65 -9.96 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.76 -124.62 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.50 -39.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.18 -13.08 -2.89 O2 O[18O](g) -12.88 -15.78 -2.89 O[18O] Reaction step 40. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 40 2.0000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.76e-002 Calcite 1.73e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.06e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 2.18e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.49e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.93e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.19e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 2.44e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.67e-012 4.76e-014 9.49e-011 Ca[14C]O3(s) 3.02e-015 2.20e-017 1.72e-013 Ca[14C]O2[18O](s) 1.86e-017 1.35e-019 1.06e-015 Ca[14C]O[18O]2(s) 3.82e-020 2.77e-022 2.17e-018 Ca[14C][18O]3(s) 2.61e-023 1.90e-025 1.49e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9907 permil R(13C) 1.11300e-002 -4.4886 permil R(14C) 1.73754e-013 14.776 pmc R(18O) H2O(l) 1.99519e-003 -4.9922 permil R(18O) OH- 1.92122e-003 -41.879 permil R(18O) H3O+ 2.04133e-003 18.016 permil R(18O) O2(aq) 1.99519e-003 -4.9922 permil R(13C) CO2(aq) 1.10504e-002 -11.613 permil R(14C) CO2(aq) 1.71275e-013 14.566 pmc R(18O) CO2(aq) 2.07916e-003 36.882 permil R(18O) HCO3- 1.99519e-003 -4.9922 permil R(13C) HCO3- 1.11465e-002 -3.0142 permil R(14C) HCO3- 1.74268e-013 14.82 pmc R(18O) CO3-2 1.99519e-003 -4.9922 permil R(13C) CO3-2 1.11305e-002 -4.445 permil R(14C) CO3-2 1.73768e-013 14.778 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11686e-002 -1.0395 permil R(14C) Calcite 1.74959e-013 14.879 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2521e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7919e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.500e-005 6.481e-005 [14C] 1.015e-015 1.012e-015 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.247 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.770e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.490 -124.489 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.789e-040 H2 2.394e-040 2.398e-040 -39.621 -39.620 0.001 (0) O(0) 1.447e-013 O2 7.206e-014 7.218e-014 -13.142 -13.142 0.001 (0) O[18O] 2.875e-016 2.880e-016 -15.541 -15.541 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.447 -126.446 0.001 (0) [13C](4) 6.500e-005 H[13C]O3- 5.243e-005 4.797e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.576e-008 4.583e-008 -7.340 -7.339 0.001 (0) [13C]O3-2 3.118e-008 2.184e-008 -7.506 -7.661 -0.155 (0) CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.256 -137.256 0.001 (0) [14C](4) 1.015e-015 H[14C]O3- 8.197e-016 7.499e-016 -15.086 -15.125 -0.039 (0) [14C]O2 1.706e-016 1.708e-016 -15.768 -15.767 0.001 (0) CaH[14C]O3+ 1.731e-017 1.588e-017 -16.762 -16.799 -0.037 (0) H[14C][18O]O2- 1.635e-018 1.496e-018 -17.786 -17.825 -0.039 (0) H[14C]O[18O]O- 1.635e-018 1.496e-018 -17.786 -17.825 -0.039 (0) H[14C]O2[18O]- 1.635e-018 1.496e-018 -17.786 -17.825 -0.039 (0) Ca[14C]O3 9.489e-019 9.504e-019 -18.023 -18.022 0.001 (0) [14C]O[18O] 7.092e-019 7.104e-019 -18.149 -18.148 0.001 (0) [14C]O3-2 4.868e-019 3.410e-019 -18.313 -18.467 -0.155 (0) CaH[14C]O2[18O]+ 3.453e-020 3.168e-020 -19.462 -19.499 -0.037 (0) CaH[14C][18O]O2+ 3.453e-020 3.168e-020 -19.462 -19.499 -0.037 (0) CaH[14C]O[18O]O+ 3.453e-020 3.168e-020 -19.462 -19.499 -0.037 (0) Ca[14C]O2[18O] 5.680e-021 5.689e-021 -20.246 -20.245 0.001 (0) H[14C][18O]O[18O]- 3.263e-021 2.985e-021 -20.486 -20.525 -0.039 (0) H[14C]O[18O]2- 3.263e-021 2.985e-021 -20.486 -20.525 -0.039 (0) H[14C][18O]2O- 3.263e-021 2.985e-021 -20.486 -20.525 -0.039 (0) [14C]O2[18O]-2 2.914e-021 2.041e-021 -20.536 -20.690 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.881e-016 O[18O] 2.875e-016 2.880e-016 -15.541 -15.541 0.001 (0) [18O]2 2.868e-019 2.873e-019 -18.542 -18.542 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.59 -126.45 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.66 -21.17 -1.50 [14C][18O]2 [14C]H4(g) -134.40 -137.26 -2.86 [14C]H4 [14C]O2(g) -14.30 -15.77 -1.47 [14C]O2 [14C]O[18O](g) -16.68 -18.47 -1.79 [14C]O[18O] [18O]2(g) -16.25 -18.54 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.83 -12.67 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.98 -7.27 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.76 -4.57 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.66 -9.97 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.63 -124.49 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.47 -39.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.25 -13.14 -2.89 O2 O[18O](g) -12.95 -15.84 -2.89 O[18O] Reaction step 41. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 41 2.0500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.81e-002 Calcite 1.77e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.09e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 2.24e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.53e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 1.98e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.22e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 2.51e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.71e-012 4.76e-014 9.49e-011 Ca[14C]O3(s) 3.04e-015 2.10e-017 1.68e-013 Ca[14C]O2[18O](s) 1.87e-017 1.30e-019 1.04e-015 Ca[14C]O[18O]2(s) 3.84e-020 2.66e-022 2.13e-018 Ca[14C][18O]3(s) 2.63e-023 1.82e-025 1.46e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9905 permil R(13C) 1.11307e-002 -4.4238 permil R(14C) 1.70120e-013 14.467 pmc R(18O) H2O(l) 1.99519e-003 -4.9921 permil R(18O) OH- 1.92122e-003 -41.879 permil R(18O) H3O+ 2.04133e-003 18.016 permil R(18O) O2(aq) 1.99519e-003 -4.9921 permil R(13C) CO2(aq) 1.10511e-002 -11.549 permil R(14C) CO2(aq) 1.67692e-013 14.261 pmc R(18O) CO2(aq) 2.07916e-003 36.882 permil R(18O) HCO3- 1.99519e-003 -4.9921 permil R(13C) HCO3- 1.11472e-002 -2.9493 permil R(14C) HCO3- 1.70623e-013 14.51 pmc R(18O) CO3-2 1.99519e-003 -4.9921 permil R(13C) CO3-2 1.11312e-002 -4.3802 permil R(14C) CO3-2 1.70133e-013 14.468 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11693e-002 -0.9745 permil R(14C) Calcite 1.71299e-013 14.568 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2745e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.6613e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5772e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.500e-005 6.481e-005 [14C] 9.935e-016 9.906e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.259 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.767e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.584 -124.583 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.538e-040 H2 2.269e-040 2.273e-040 -39.644 -39.643 0.001 (0) O(0) 1.611e-013 O2 8.025e-014 8.038e-014 -13.096 -13.095 0.001 (0) O[18O] 3.202e-016 3.207e-016 -15.495 -15.494 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.540 -126.539 0.001 (0) [13C](4) 6.500e-005 H[13C]O3- 5.243e-005 4.797e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) H[13C][18O]O2- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.576e-008 4.584e-008 -7.339 -7.339 0.001 (0) [13C]O3-2 3.118e-008 2.184e-008 -7.506 -7.661 -0.155 (0) CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.359 -137.358 0.001 (0) [14C](4) 9.935e-016 H[14C]O3- 8.025e-016 7.342e-016 -15.096 -15.134 -0.039 (0) [14C]O2 1.670e-016 1.673e-016 -15.777 -15.777 0.001 (0) CaH[14C]O3+ 1.695e-017 1.555e-017 -16.771 -16.808 -0.037 (0) H[14C][18O]O2- 1.601e-018 1.465e-018 -17.796 -17.834 -0.039 (0) H[14C]O[18O]O- 1.601e-018 1.465e-018 -17.796 -17.834 -0.039 (0) H[14C]O2[18O]- 1.601e-018 1.465e-018 -17.796 -17.834 -0.039 (0) Ca[14C]O3 9.290e-019 9.306e-019 -18.032 -18.031 0.001 (0) [14C]O[18O] 6.944e-019 6.955e-019 -18.158 -18.158 0.001 (0) [14C]O3-2 4.766e-019 3.339e-019 -18.322 -18.476 -0.155 (0) CaH[14C]O2[18O]+ 3.381e-020 3.102e-020 -19.471 -19.508 -0.037 (0) CaH[14C][18O]O2+ 3.381e-020 3.102e-020 -19.471 -19.508 -0.037 (0) CaH[14C]O[18O]O+ 3.381e-020 3.102e-020 -19.471 -19.508 -0.037 (0) Ca[14C]O2[18O] 5.561e-021 5.570e-021 -20.255 -20.254 0.001 (0) H[14C]O[18O]2- 3.195e-021 2.923e-021 -20.496 -20.534 -0.039 (0) H[14C][18O]2O- 3.195e-021 2.923e-021 -20.496 -20.534 -0.039 (0) H[14C][18O]O[18O]- 3.195e-021 2.923e-021 -20.496 -20.534 -0.039 (0) [14C]O2[18O]-2 2.853e-021 1.998e-021 -20.545 -20.699 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 3.209e-016 O[18O] 3.202e-016 3.207e-016 -15.495 -15.494 0.001 (0) [18O]2 3.195e-019 3.200e-019 -18.496 -18.495 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.68 -126.54 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 [14C]H4(g) -134.50 -137.36 -2.86 [14C]H4 [14C]O2(g) -14.31 -15.78 -1.47 [14C]O2 [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] [18O]2(g) -16.20 -18.49 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.84 -12.68 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.98 -7.28 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.77 -4.58 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.67 -9.98 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.72 -124.58 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.49 -39.64 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.20 -13.09 -2.89 O2 O[18O](g) -12.90 -15.79 -2.89 O[18O] Reaction step 42. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 42 2.1000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.86e-002 Calcite 1.82e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.12e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 2.31e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.58e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.04e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.25e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 2.58e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.76e-012 4.76e-014 9.49e-011 Ca[14C]O3(s) 3.06e-015 2.02e-017 1.65e-013 Ca[14C]O2[18O](s) 1.88e-017 1.24e-019 1.02e-015 Ca[14C]O[18O]2(s) 3.87e-020 2.55e-022 2.08e-018 Ca[14C][18O]3(s) 2.65e-023 1.74e-025 1.43e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9904 permil R(13C) 1.11314e-002 -4.3617 permil R(14C) 1.66635e-013 14.171 pmc R(18O) H2O(l) 1.99519e-003 -4.9919 permil R(18O) OH- 1.92122e-003 -41.879 permil R(18O) H3O+ 2.04133e-003 18.016 permil R(18O) O2(aq) 1.99519e-003 -4.9919 permil R(13C) CO2(aq) 1.10518e-002 -11.487 permil R(14C) CO2(aq) 1.64256e-013 13.969 pmc R(18O) CO2(aq) 2.07916e-003 36.882 permil R(18O) HCO3- 1.99519e-003 -4.9919 permil R(13C) HCO3- 1.11479e-002 -2.8871 permil R(14C) HCO3- 1.67127e-013 14.213 pmc R(18O) CO3-2 1.99519e-003 -4.9919 permil R(13C) CO3-2 1.11319e-002 -4.318 permil R(14C) CO3-2 1.66647e-013 14.172 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11700e-002 -0.91214 permil R(14C) Calcite 1.67789e-013 14.269 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2712e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7263e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.501e-005 6.482e-005 [14C] 9.731e-016 9.703e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.254 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.757e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.548 -124.547 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.633e-040 H2 2.316e-040 2.320e-040 -39.635 -39.634 0.001 (0) O(0) 1.546e-013 O2 7.699e-014 7.712e-014 -13.114 -13.113 0.001 (0) O[18O] 3.072e-016 3.077e-016 -15.513 -15.512 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.504 -126.503 0.001 (0) [13C](4) 6.501e-005 H[13C]O3- 5.244e-005 4.797e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.102e-005 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) H[13C]O[18O]O- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.576e-008 4.584e-008 -7.339 -7.339 0.001 (0) [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.661 -0.155 (0) CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.332 -137.331 0.001 (0) [14C](4) 9.731e-016 H[14C]O3- 7.861e-016 7.192e-016 -15.105 -15.143 -0.039 (0) [14C]O2 1.636e-016 1.638e-016 -15.786 -15.786 0.001 (0) CaH[14C]O3+ 1.660e-017 1.523e-017 -16.780 -16.817 -0.037 (0) H[14C][18O]O2- 1.568e-018 1.435e-018 -17.805 -17.843 -0.039 (0) H[14C]O[18O]O- 1.568e-018 1.435e-018 -17.805 -17.843 -0.039 (0) H[14C]O2[18O]- 1.568e-018 1.435e-018 -17.805 -17.843 -0.039 (0) Ca[14C]O3 9.100e-019 9.115e-019 -18.041 -18.040 0.001 (0) [14C]O[18O] 6.802e-019 6.813e-019 -18.167 -18.167 0.001 (0) [14C]O3-2 4.668e-019 3.270e-019 -18.331 -18.485 -0.155 (0) CaH[14C]O2[18O]+ 3.312e-020 3.038e-020 -19.480 -19.517 -0.037 (0) CaH[14C][18O]O2+ 3.312e-020 3.038e-020 -19.480 -19.517 -0.037 (0) CaH[14C]O[18O]O+ 3.312e-020 3.038e-020 -19.480 -19.517 -0.037 (0) Ca[14C]O2[18O] 5.447e-021 5.456e-021 -20.264 -20.263 0.001 (0) H[14C][18O]2O- 3.129e-021 2.863e-021 -20.505 -20.543 -0.039 (0) H[14C][18O]O[18O]- 3.129e-021 2.863e-021 -20.505 -20.543 -0.039 (0) H[14C]O[18O]2- 3.129e-021 2.863e-021 -20.505 -20.543 -0.039 (0) [14C]O2[18O]-2 2.794e-021 1.957e-021 -20.554 -20.708 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 3.078e-016 O[18O] 3.072e-016 3.077e-016 -15.513 -15.512 0.001 (0) [18O]2 3.065e-019 3.070e-019 -18.514 -18.513 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.64 -126.50 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.68 -21.19 -1.50 [14C][18O]2 [14C]H4(g) -134.47 -137.33 -2.86 [14C]H4 [14C]O2(g) -14.32 -15.79 -1.47 [14C]O2 [14C]O[18O](g) -16.70 -18.49 -1.79 [14C]O[18O] [18O]2(g) -16.22 -18.51 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.85 -12.69 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.99 -7.29 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.78 -4.59 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.68 -9.99 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.69 -124.55 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.48 -39.63 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.22 -13.11 -2.89 O2 O[18O](g) -12.92 -15.81 -2.89 O[18O] Reaction step 43. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 43 2.1500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.91e-002 Calcite 1.87e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.15e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 2.37e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.62e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.09e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.29e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 2.64e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.81e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.08e-015 1.94e-017 1.62e-013 Ca[14C]O2[18O](s) 1.90e-017 1.19e-019 9.95e-016 Ca[14C]O[18O]2(s) 3.89e-020 2.45e-022 2.04e-018 Ca[14C][18O]3(s) 2.66e-023 1.67e-025 1.40e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9903 permil R(13C) 1.11321e-002 -4.302 permil R(14C) 1.63289e-013 13.886 pmc R(18O) H2O(l) 1.99519e-003 -4.9918 permil R(18O) OH- 1.92122e-003 -41.879 permil R(18O) H3O+ 2.04133e-003 18.016 permil R(18O) O2(aq) 1.99519e-003 -4.9918 permil R(13C) CO2(aq) 1.10524e-002 -11.428 permil R(14C) CO2(aq) 1.60959e-013 13.688 pmc R(18O) CO2(aq) 2.07916e-003 36.882 permil R(18O) HCO3- 1.99519e-003 -4.9918 permil R(13C) HCO3- 1.11486e-002 -2.8273 permil R(14C) HCO3- 1.63771e-013 13.927 pmc R(18O) CO3-2 1.99519e-003 -4.9918 permil R(13C) CO3-2 1.11326e-002 -4.2584 permil R(14C) CO3-2 1.63302e-013 13.888 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11707e-002 -0.85228 permil R(14C) Calcite 1.64421e-013 13.983 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2441e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6983e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.501e-005 6.482e-005 [14C] 9.536e-016 9.508e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.275 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.770e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.708 -124.708 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.224e-040 H2 2.112e-040 2.115e-040 -39.675 -39.675 0.001 (0) O(0) 1.860e-013 O2 9.263e-014 9.278e-014 -13.033 -13.033 0.001 (0) O[18O] 3.696e-016 3.702e-016 -15.432 -15.432 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.665 -126.664 0.001 (0) [13C](4) 6.501e-005 H[13C]O3- 5.244e-005 4.797e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.102e-005 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-008 4.584e-008 -7.339 -7.339 0.001 (0) [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.661 -0.155 (0) CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.502 -137.501 0.001 (0) [14C](4) 9.536e-016 H[14C]O3- 7.703e-016 7.047e-016 -15.113 -15.152 -0.039 (0) [14C]O2 1.603e-016 1.605e-016 -15.795 -15.794 0.001 (0) CaH[14C]O3+ 1.627e-017 1.492e-017 -16.789 -16.826 -0.037 (0) H[14C][18O]O2- 1.537e-018 1.406e-018 -17.813 -17.852 -0.039 (0) H[14C]O[18O]O- 1.537e-018 1.406e-018 -17.813 -17.852 -0.039 (0) H[14C]O2[18O]- 1.537e-018 1.406e-018 -17.813 -17.852 -0.039 (0) Ca[14C]O3 8.917e-019 8.932e-019 -18.050 -18.049 0.001 (0) [14C]O[18O] 6.665e-019 6.676e-019 -18.176 -18.175 0.001 (0) [14C]O3-2 4.574e-019 3.205e-019 -18.340 -18.494 -0.155 (0) CaH[14C]O2[18O]+ 3.245e-020 2.977e-020 -19.489 -19.526 -0.037 (0) CaH[14C][18O]O2+ 3.245e-020 2.977e-020 -19.489 -19.526 -0.037 (0) CaH[14C]O[18O]O+ 3.245e-020 2.977e-020 -19.489 -19.526 -0.037 (0) Ca[14C]O2[18O] 5.338e-021 5.346e-021 -20.273 -20.272 0.001 (0) H[14C][18O]O[18O]- 3.066e-021 2.805e-021 -20.513 -20.552 -0.039 (0) H[14C]O[18O]2- 3.066e-021 2.805e-021 -20.513 -20.552 -0.039 (0) H[14C][18O]2O- 3.066e-021 2.805e-021 -20.513 -20.552 -0.039 (0) [14C]O2[18O]-2 2.738e-021 1.918e-021 -20.563 -20.717 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 3.704e-016 O[18O] 3.696e-016 3.702e-016 -15.432 -15.432 0.001 (0) [18O]2 3.687e-019 3.693e-019 -18.433 -18.433 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.80 -126.66 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.69 -21.19 -1.50 [14C][18O]2 [14C]H4(g) -134.64 -137.50 -2.86 [14C]H4 [14C]O2(g) -14.33 -15.79 -1.47 [14C]O2 [14C]O[18O](g) -16.71 -18.49 -1.79 [14C]O[18O] [18O]2(g) -16.14 -18.43 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.85 -12.70 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.00 -7.30 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.79 -4.60 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.69 -10.00 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.85 -124.71 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.52 -39.67 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.14 -13.03 -2.89 O2 O[18O](g) -12.84 -15.73 -2.89 O[18O] Reaction step 44. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 44 2.2000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 1.96e-002 Calcite 1.92e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.18e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 2.43e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.66e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.15e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.32e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 2.71e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.86e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.10e-015 1.86e-017 1.58e-013 Ca[14C]O2[18O](s) 1.91e-017 1.15e-019 9.76e-016 Ca[14C]O[18O]2(s) 3.92e-020 2.35e-022 2.00e-018 Ca[14C][18O]3(s) 2.68e-023 1.61e-025 1.37e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9901 permil R(13C) 1.11327e-002 -4.2447 permil R(14C) 1.60075e-013 13.613 pmc R(18O) H2O(l) 1.99519e-003 -4.9916 permil R(18O) OH- 1.92122e-003 -41.879 permil R(18O) H3O+ 2.04133e-003 18.016 permil R(18O) O2(aq) 1.99519e-003 -4.9916 permil R(13C) CO2(aq) 1.10531e-002 -11.371 permil R(14C) CO2(aq) 1.57791e-013 13.419 pmc R(18O) CO2(aq) 2.07916e-003 36.882 permil R(18O) HCO3- 1.99519e-003 -4.9916 permil R(13C) HCO3- 1.11492e-002 -2.7699 permil R(14C) HCO3- 1.60548e-013 13.653 pmc R(18O) CO3-2 1.99519e-003 -4.9916 permil R(13C) CO3-2 1.11332e-002 -4.2011 permil R(14C) CO3-2 1.60088e-013 13.614 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11713e-002 -0.79477 permil R(14C) Calcite 1.61185e-013 13.707 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6361e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.501e-005 6.482e-005 [14C] 9.348e-016 9.321e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.268 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.766e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.655 -124.654 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.355e-040 H2 2.177e-040 2.181e-040 -39.662 -39.661 0.001 (0) O(0) 1.750e-013 O2 8.714e-014 8.728e-014 -13.060 -13.059 0.001 (0) O[18O] 3.477e-016 3.483e-016 -15.459 -15.458 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.612 -126.611 0.001 (0) [13C](4) 6.501e-005 H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.102e-005 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) H[13C][18O]O2- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.457 -137.456 0.001 (0) [14C](4) 9.348e-016 H[14C]O3- 7.551e-016 6.909e-016 -15.122 -15.161 -0.039 (0) [14C]O2 1.571e-016 1.574e-016 -15.804 -15.803 0.001 (0) CaH[14C]O3+ 1.595e-017 1.463e-017 -16.797 -16.835 -0.037 (0) H[14C][18O]O2- 1.507e-018 1.378e-018 -17.822 -17.861 -0.039 (0) H[14C]O[18O]O- 1.507e-018 1.378e-018 -17.822 -17.861 -0.039 (0) H[14C]O2[18O]- 1.507e-018 1.378e-018 -17.822 -17.861 -0.039 (0) Ca[14C]O3 8.742e-019 8.756e-019 -18.058 -18.058 0.001 (0) [14C]O[18O] 6.534e-019 6.545e-019 -18.185 -18.184 0.001 (0) [14C]O3-2 4.484e-019 3.142e-019 -18.348 -18.503 -0.155 (0) CaH[14C]O2[18O]+ 3.182e-020 2.919e-020 -19.497 -19.535 -0.037 (0) CaH[14C][18O]O2+ 3.182e-020 2.919e-020 -19.497 -19.535 -0.037 (0) CaH[14C]O[18O]O+ 3.182e-020 2.919e-020 -19.497 -19.535 -0.037 (0) Ca[14C]O2[18O] 5.232e-021 5.241e-021 -20.281 -20.281 0.001 (0) H[14C]O[18O]2- 3.006e-021 2.750e-021 -20.522 -20.561 -0.039 (0) H[14C][18O]2O- 3.006e-021 2.750e-021 -20.522 -20.561 -0.039 (0) H[14C][18O]O[18O]- 3.006e-021 2.750e-021 -20.522 -20.561 -0.039 (0) [14C]O2[18O]-2 2.684e-021 1.880e-021 -20.571 -20.726 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 3.484e-016 O[18O] 3.477e-016 3.483e-016 -15.459 -15.458 0.001 (0) [18O]2 3.469e-019 3.474e-019 -18.460 -18.459 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.75 -126.61 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.70 -21.20 -1.50 [14C][18O]2 [14C]H4(g) -134.60 -137.46 -2.86 [14C]H4 [14C]O2(g) -14.33 -15.80 -1.47 [14C]O2 [14C]O[18O](g) -16.72 -18.50 -1.79 [14C]O[18O] [18O]2(g) -16.17 -18.46 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.86 -12.71 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.01 -7.31 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.80 -4.61 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.70 -10.01 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.79 -124.65 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.51 -39.66 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.17 -13.06 -2.89 O2 O[18O](g) -12.87 -15.76 -2.89 O[18O] Reaction step 45. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 45 2.2500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.01e-002 Calcite 1.97e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.21e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 2.49e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.70e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.20e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.36e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 2.78e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.90e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.12e-015 1.79e-017 1.55e-013 Ca[14C]O2[18O](s) 1.92e-017 1.10e-019 9.57e-016 Ca[14C]O[18O]2(s) 3.94e-020 2.26e-022 1.96e-018 Ca[14C][18O]3(s) 2.69e-023 1.55e-025 1.34e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.99 permil R(13C) 1.11334e-002 -4.1896 permil R(14C) 1.56985e-013 13.35 pmc R(18O) H2O(l) 1.99519e-003 -4.9915 permil R(18O) OH- 1.92122e-003 -41.879 permil R(18O) H3O+ 2.04133e-003 18.016 permil R(18O) O2(aq) 1.99519e-003 -4.9915 permil R(13C) CO2(aq) 1.10537e-002 -11.316 permil R(14C) CO2(aq) 1.54745e-013 13.16 pmc R(18O) CO2(aq) 2.07916e-003 36.882 permil R(18O) HCO3- 1.99519e-003 -4.9915 permil R(13C) HCO3- 1.11498e-002 -2.7148 permil R(14C) HCO3- 1.57449e-013 13.39 pmc R(18O) CO3-2 1.99519e-003 -4.9915 permil R(13C) CO3-2 1.11338e-002 -4.146 permil R(14C) CO3-2 1.56998e-013 13.351 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11719e-002 -0.73948 permil R(14C) Calcite 1.58073e-013 13.443 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2814e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 1.3323e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7665e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.502e-005 6.483e-005 [14C] 9.168e-016 9.141e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.240 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.764e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.428 -124.427 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.963e-040 H2 2.482e-040 2.486e-040 -39.605 -39.605 0.001 (0) O(0) 1.347e-013 O2 6.709e-014 6.720e-014 -13.173 -13.173 0.001 (0) O[18O] 2.677e-016 2.682e-016 -15.572 -15.572 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.385 -126.384 0.001 (0) [13C](4) 6.502e-005 H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) H[13C]O[18O]O- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.238 -137.238 0.001 (0) [14C](4) 9.168e-016 H[14C]O3- 7.406e-016 6.775e-016 -15.130 -15.169 -0.039 (0) [14C]O2 1.541e-016 1.544e-016 -15.812 -15.811 0.001 (0) CaH[14C]O3+ 1.564e-017 1.435e-017 -16.806 -16.843 -0.037 (0) H[14C][18O]O2- 1.478e-018 1.352e-018 -17.830 -17.869 -0.039 (0) H[14C]O[18O]O- 1.478e-018 1.352e-018 -17.830 -17.869 -0.039 (0) H[14C]O2[18O]- 1.478e-018 1.352e-018 -17.830 -17.869 -0.039 (0) Ca[14C]O3 8.573e-019 8.587e-019 -18.067 -18.066 0.001 (0) [14C]O[18O] 6.408e-019 6.418e-019 -18.193 -18.193 0.001 (0) [14C]O3-2 4.398e-019 3.081e-019 -18.357 -18.511 -0.155 (0) CaH[14C]O2[18O]+ 3.120e-020 2.862e-020 -19.506 -19.543 -0.037 (0) CaH[14C][18O]O2+ 3.120e-020 2.862e-020 -19.506 -19.543 -0.037 (0) CaH[14C]O[18O]O+ 3.120e-020 2.862e-020 -19.506 -19.543 -0.037 (0) Ca[14C]O2[18O] 5.131e-021 5.140e-021 -20.290 -20.289 0.001 (0) H[14C][18O]2O- 2.948e-021 2.697e-021 -20.530 -20.569 -0.039 (0) H[14C][18O]O[18O]- 2.948e-021 2.697e-021 -20.530 -20.569 -0.039 (0) H[14C]O[18O]2- 2.948e-021 2.697e-021 -20.530 -20.569 -0.039 (0) [14C]O2[18O]-2 2.632e-021 1.844e-021 -20.580 -20.734 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.683e-016 O[18O] 2.677e-016 2.682e-016 -15.572 -15.572 0.001 (0) [18O]2 2.671e-019 2.675e-019 -18.573 -18.573 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.52 -126.38 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 [14C]H4(g) -134.38 -137.24 -2.86 [14C]H4 [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] [18O]2(g) -16.28 -18.57 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.87 -12.72 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.02 -7.32 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.81 -4.62 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.71 -10.02 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.57 -124.43 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.45 -39.60 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.28 -13.17 -2.89 O2 O[18O](g) -12.98 -15.87 -2.89 O[18O] Reaction step 46. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 46 2.3000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.06e-002 Calcite 2.02e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.24e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 2.55e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.75e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.26e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.39e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 2.85e-009 6.95e-011 1.39e-007 Ca[13C][18O]3(s) 1.95e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.13e-015 1.72e-017 1.52e-013 Ca[14C]O2[18O](s) 1.93e-017 1.06e-019 9.39e-016 Ca[14C]O[18O]2(s) 3.96e-020 2.17e-022 1.93e-018 Ca[14C][18O]3(s) 2.71e-023 1.49e-025 1.32e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9898 permil R(13C) 1.11340e-002 -4.1366 permil R(14C) 1.54013e-013 13.098 pmc R(18O) H2O(l) 1.99519e-003 -4.9914 permil R(18O) OH- 1.92122e-003 -41.879 permil R(18O) H3O+ 2.04133e-003 18.017 permil R(18O) O2(aq) 1.99519e-003 -4.9914 permil R(13C) CO2(aq) 1.10543e-002 -11.264 permil R(14C) CO2(aq) 1.51815e-013 12.911 pmc R(18O) CO2(aq) 2.07916e-003 36.883 permil R(18O) HCO3- 1.99519e-003 -4.9914 permil R(13C) HCO3- 1.11504e-002 -2.6617 permil R(14C) HCO3- 1.54468e-013 13.136 pmc R(18O) CO3-2 1.99519e-003 -4.9914 permil R(13C) CO3-2 1.11344e-002 -4.0929 permil R(14C) CO3-2 1.54025e-013 13.099 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11725e-002 -0.68629 permil R(14C) Calcite 1.55080e-013 13.188 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2816e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6407e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.502e-005 6.483e-005 [14C] 8.994e-016 8.968e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.241 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.764e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.441 -124.441 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.926e-040 H2 2.463e-040 2.467e-040 -39.609 -39.608 0.001 (0) O(0) 1.368e-013 O2 6.812e-014 6.823e-014 -13.167 -13.166 0.001 (0) O[18O] 2.718e-016 2.723e-016 -15.566 -15.565 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.398 -126.397 0.001 (0) [13C](4) 6.502e-005 H[13C]O3- 5.245e-005 4.798e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.260 -137.259 0.001 (0) [14C](4) 8.994e-016 H[14C]O3- 7.265e-016 6.647e-016 -15.139 -15.177 -0.039 (0) [14C]O2 1.512e-016 1.514e-016 -15.821 -15.820 0.001 (0) CaH[14C]O3+ 1.534e-017 1.407e-017 -16.814 -16.852 -0.037 (0) H[14C][18O]O2- 1.450e-018 1.326e-018 -17.839 -17.877 -0.039 (0) H[14C]O[18O]O- 1.450e-018 1.326e-018 -17.839 -17.877 -0.039 (0) H[14C]O2[18O]- 1.450e-018 1.326e-018 -17.839 -17.877 -0.039 (0) Ca[14C]O3 8.411e-019 8.425e-019 -18.075 -18.074 0.001 (0) [14C]O[18O] 6.287e-019 6.297e-019 -18.202 -18.201 0.001 (0) [14C]O3-2 4.315e-019 3.023e-019 -18.365 -18.520 -0.155 (0) CaH[14C]O2[18O]+ 3.061e-020 2.808e-020 -19.514 -19.552 -0.037 (0) CaH[14C][18O]O2+ 3.061e-020 2.808e-020 -19.514 -19.552 -0.037 (0) CaH[14C]O[18O]O+ 3.061e-020 2.808e-020 -19.514 -19.552 -0.037 (0) Ca[14C]O2[18O] 5.034e-021 5.043e-021 -20.298 -20.297 0.001 (0) H[14C][18O]O[18O]- 2.892e-021 2.646e-021 -20.539 -20.577 -0.039 (0) H[14C]O[18O]2- 2.892e-021 2.646e-021 -20.539 -20.577 -0.039 (0) H[14C][18O]2O- 2.892e-021 2.646e-021 -20.539 -20.577 -0.039 (0) [14C]O2[18O]-2 2.583e-021 1.809e-021 -20.588 -20.743 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.724e-016 O[18O] 2.718e-016 2.723e-016 -15.566 -15.565 0.001 (0) [18O]2 2.712e-019 2.716e-019 -18.567 -18.566 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.72 -21.22 -1.50 [14C][18O]2 [14C]H4(g) -134.40 -137.26 -2.86 [14C]H4 [14C]O2(g) -14.35 -15.82 -1.47 [14C]O2 [14C]O[18O](g) -16.73 -18.52 -1.79 [14C]O[18O] [18O]2(g) -16.28 -18.57 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.88 -12.73 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.03 -7.33 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.82 -4.63 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.72 -10.03 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.58 -124.44 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.46 -39.61 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.27 -13.17 -2.89 O2 O[18O](g) -12.97 -15.87 -2.89 O[18O] Reaction step 47. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 47 2.3500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.11e-002 Calcite 2.07e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.27e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 2.62e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.79e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.31e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.42e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 2.92e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.00e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.15e-015 1.66e-017 1.50e-013 Ca[14C]O2[18O](s) 1.94e-017 1.02e-019 9.21e-016 Ca[14C]O[18O]2(s) 3.98e-020 2.09e-022 1.89e-018 Ca[14C][18O]3(s) 2.72e-023 1.43e-025 1.29e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9897 permil R(13C) 1.11345e-002 -4.0855 permil R(14C) 1.51151e-013 12.854 pmc R(18O) H2O(l) 1.99519e-003 -4.9912 permil R(18O) OH- 1.92123e-003 -41.879 permil R(18O) H3O+ 2.04133e-003 18.017 permil R(18O) O2(aq) 1.99519e-003 -4.9912 permil R(13C) CO2(aq) 1.10548e-002 -11.213 permil R(14C) CO2(aq) 1.48993e-013 12.671 pmc R(18O) CO2(aq) 2.07916e-003 36.883 permil R(18O) HCO3- 1.99519e-003 -4.9912 permil R(13C) HCO3- 1.11510e-002 -2.6105 permil R(14C) HCO3- 1.51597e-013 12.892 pmc R(18O) CO3-2 1.99519e-003 -4.9912 permil R(13C) CO3-2 1.11350e-002 -4.0419 permil R(14C) CO3-2 1.51162e-013 12.855 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11731e-002 -0.63507 permil R(14C) Calcite 1.52198e-013 12.943 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2911e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6326e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.503e-005 6.484e-005 [14C] 8.827e-016 8.801e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.232 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.767e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.368 -124.367 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.139e-040 H2 2.569e-040 2.574e-040 -39.590 -39.589 0.001 (0) O(0) 1.257e-013 O2 6.258e-014 6.268e-014 -13.204 -13.203 0.001 (0) O[18O] 2.497e-016 2.501e-016 -15.603 -15.602 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.324 -126.323 0.001 (0) [13C](4) 6.503e-005 H[13C]O3- 5.245e-005 4.798e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) H[13C][18O]O2- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-008 4.585e-008 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.194 -137.194 0.001 (0) [14C](4) 8.827e-016 H[14C]O3- 7.130e-016 6.523e-016 -15.147 -15.186 -0.039 (0) [14C]O2 1.484e-016 1.486e-016 -15.829 -15.828 0.001 (0) CaH[14C]O3+ 1.506e-017 1.381e-017 -16.822 -16.860 -0.037 (0) H[14C][18O]O2- 1.423e-018 1.302e-018 -17.847 -17.886 -0.039 (0) H[14C]O[18O]O- 1.423e-018 1.302e-018 -17.847 -17.886 -0.039 (0) H[14C]O2[18O]- 1.423e-018 1.302e-018 -17.847 -17.886 -0.039 (0) Ca[14C]O3 8.254e-019 8.268e-019 -18.083 -18.083 0.001 (0) [14C]O[18O] 6.170e-019 6.180e-019 -18.210 -18.209 0.001 (0) [14C]O3-2 4.234e-019 2.966e-019 -18.373 -18.528 -0.155 (0) CaH[14C]O2[18O]+ 3.004e-020 2.756e-020 -19.522 -19.560 -0.037 (0) CaH[14C][18O]O2+ 3.004e-020 2.756e-020 -19.522 -19.560 -0.037 (0) CaH[14C]O[18O]O+ 3.004e-020 2.756e-020 -19.522 -19.560 -0.037 (0) Ca[14C]O2[18O] 4.941e-021 4.949e-021 -20.306 -20.305 0.001 (0) H[14C]O[18O]2- 2.838e-021 2.597e-021 -20.547 -20.586 -0.039 (0) H[14C][18O]2O- 2.838e-021 2.597e-021 -20.547 -20.586 -0.039 (0) H[14C][18O]O[18O]- 2.838e-021 2.597e-021 -20.547 -20.586 -0.039 (0) [14C]O2[18O]-2 2.535e-021 1.776e-021 -20.596 -20.751 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.502e-016 O[18O] 2.497e-016 2.501e-016 -15.603 -15.602 0.001 (0) [18O]2 2.491e-019 2.495e-019 -18.604 -18.603 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.72 -21.23 -1.50 [14C][18O]2 [14C]H4(g) -134.33 -137.19 -2.86 [14C]H4 [14C]O2(g) -14.36 -15.83 -1.47 [14C]O2 [14C]O[18O](g) -16.74 -18.53 -1.79 [14C]O[18O] [18O]2(g) -16.31 -18.60 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.89 -12.73 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.04 -7.33 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.83 -4.63 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.72 -10.03 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.51 -124.37 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.44 -39.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.31 -13.20 -2.89 O2 O[18O](g) -13.01 -15.90 -2.89 O[18O] Reaction step 48. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 48 2.4000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.16e-002 Calcite 2.12e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.30e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 2.68e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.83e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.37e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.46e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 2.99e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.05e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.17e-015 1.60e-017 1.47e-013 Ca[14C]O2[18O](s) 1.95e-017 9.83e-020 9.04e-016 Ca[14C]O[18O]2(s) 4.00e-020 2.02e-022 1.86e-018 Ca[14C][18O]3(s) 2.74e-023 1.38e-025 1.27e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9896 permil R(13C) 1.11351e-002 -4.0364 permil R(14C) 1.48393e-013 12.62 pmc R(18O) H2O(l) 1.99519e-003 -4.9911 permil R(18O) OH- 1.92123e-003 -41.878 permil R(18O) H3O+ 2.04133e-003 18.017 permil R(18O) O2(aq) 1.99519e-003 -4.9911 permil R(13C) CO2(aq) 1.10554e-002 -11.164 permil R(14C) CO2(aq) 1.46275e-013 12.44 pmc R(18O) CO2(aq) 2.07916e-003 36.883 permil R(18O) HCO3- 1.99519e-003 -4.9911 permil R(13C) HCO3- 1.11516e-002 -2.5613 permil R(14C) HCO3- 1.48831e-013 12.657 pmc R(18O) CO3-2 1.99519e-003 -4.9911 permil R(13C) CO3-2 1.11356e-002 -3.9927 permil R(14C) CO3-2 1.48404e-013 12.621 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11737e-002 -0.58571 permil R(14C) Calcite 1.49421e-013 12.707 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2458e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7222e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.503e-005 6.484e-005 [14C] 8.666e-016 8.641e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.225 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.753e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.310 -124.310 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.311e-040 H2 2.655e-040 2.660e-040 -39.576 -39.575 0.001 (0) O(0) 1.177e-013 O2 5.860e-014 5.869e-014 -13.232 -13.231 0.001 (0) O[18O] 2.338e-016 2.342e-016 -15.631 -15.630 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.267 -126.266 0.001 (0) [13C](4) 6.503e-005 H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) H[13C]O[18O]O- 1.047e-007 9.574e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.574e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.574e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-008 4.585e-008 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.145 -137.145 0.001 (0) [14C](4) 8.666e-016 H[14C]O3- 7.000e-016 6.404e-016 -15.155 -15.194 -0.039 (0) [14C]O2 1.457e-016 1.459e-016 -15.837 -15.836 0.001 (0) CaH[14C]O3+ 1.478e-017 1.356e-017 -16.830 -16.868 -0.037 (0) H[14C][18O]O2- 1.397e-018 1.278e-018 -17.855 -17.894 -0.039 (0) H[14C]O[18O]O- 1.397e-018 1.278e-018 -17.855 -17.894 -0.039 (0) H[14C]O2[18O]- 1.397e-018 1.278e-018 -17.855 -17.894 -0.039 (0) Ca[14C]O3 8.104e-019 8.117e-019 -18.091 -18.091 0.001 (0) [14C]O[18O] 6.057e-019 6.067e-019 -18.218 -18.217 0.001 (0) [14C]O3-2 4.157e-019 2.912e-019 -18.381 -18.536 -0.155 (0) CaH[14C]O2[18O]+ 2.949e-020 2.706e-020 -19.530 -19.568 -0.037 (0) CaH[14C][18O]O2+ 2.949e-020 2.706e-020 -19.530 -19.568 -0.037 (0) CaH[14C]O[18O]O+ 2.949e-020 2.706e-020 -19.530 -19.568 -0.037 (0) Ca[14C]O2[18O] 4.851e-021 4.859e-021 -20.314 -20.313 0.001 (0) H[14C][18O]2O- 2.787e-021 2.549e-021 -20.555 -20.594 -0.039 (0) H[14C][18O]O[18O]- 2.787e-021 2.549e-021 -20.555 -20.594 -0.039 (0) H[14C]O[18O]2- 2.787e-021 2.549e-021 -20.555 -20.594 -0.039 (0) [14C]O2[18O]-2 2.488e-021 1.743e-021 -20.604 -20.759 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.343e-016 O[18O] 2.338e-016 2.342e-016 -15.631 -15.630 0.001 (0) [18O]2 2.333e-019 2.336e-019 -18.632 -18.631 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.41 -126.27 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.73 -21.24 -1.50 [14C][18O]2 [14C]H4(g) -134.28 -137.14 -2.86 [14C]H4 [14C]O2(g) -14.37 -15.84 -1.47 [14C]O2 [14C]O[18O](g) -16.75 -18.54 -1.79 [14C]O[18O] [18O]2(g) -16.34 -18.63 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.90 -12.74 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.04 -7.34 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.83 -4.64 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.73 -10.04 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.45 -124.31 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.43 -39.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.34 -13.23 -2.89 O2 O[18O](g) -13.04 -15.93 -2.89 O[18O] Reaction step 49. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 49 2.4500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.21e-002 Calcite 2.17e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.33e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 2.74e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.87e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.42e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.49e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 3.06e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.09e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.18e-015 1.54e-017 1.44e-013 Ca[14C]O2[18O](s) 1.96e-017 9.48e-020 8.88e-016 Ca[14C]O[18O]2(s) 4.02e-020 1.95e-022 1.82e-018 Ca[14C][18O]3(s) 2.75e-023 1.33e-025 1.25e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9894 permil R(13C) 1.11356e-002 -3.9889 permil R(14C) 1.45734e-013 12.394 pmc R(18O) H2O(l) 1.99519e-003 -4.9909 permil R(18O) OH- 1.92123e-003 -41.878 permil R(18O) H3O+ 2.04133e-003 18.017 permil R(18O) O2(aq) 1.99519e-003 -4.9909 permil R(13C) CO2(aq) 1.10559e-002 -11.117 permil R(14C) CO2(aq) 1.43654e-013 12.217 pmc R(18O) CO2(aq) 2.07916e-003 36.883 permil R(18O) HCO3- 1.99519e-003 -4.9909 permil R(13C) HCO3- 1.11521e-002 -2.5138 permil R(14C) HCO3- 1.46164e-013 12.43 pmc R(18O) CO3-2 1.99519e-003 -4.9909 permil R(13C) CO3-2 1.11361e-002 -3.9453 permil R(14C) CO3-2 1.45745e-013 12.394 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11742e-002 -0.53813 permil R(14C) Calcite 1.46744e-013 12.479 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2453e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7544e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.503e-005 6.484e-005 [14C] 8.511e-016 8.486e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.236 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.755e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.402 -124.401 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.038e-040 H2 2.519e-040 2.523e-040 -39.599 -39.598 0.001 (0) O(0) 1.307e-013 O2 6.510e-014 6.521e-014 -13.186 -13.186 0.001 (0) O[18O] 2.598e-016 2.602e-016 -15.585 -15.585 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.358 -126.358 0.001 (0) [13C](4) 6.503e-005 H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-008 4.586e-008 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.245 -137.244 0.001 (0) [14C](4) 8.511e-016 H[14C]O3- 6.875e-016 6.290e-016 -15.163 -15.201 -0.039 (0) [14C]O2 1.431e-016 1.433e-016 -15.845 -15.844 0.001 (0) CaH[14C]O3+ 1.452e-017 1.332e-017 -16.838 -16.876 -0.037 (0) H[14C][18O]O2- 1.372e-018 1.255e-018 -17.863 -17.901 -0.039 (0) H[14C]O[18O]O- 1.372e-018 1.255e-018 -17.863 -17.901 -0.039 (0) H[14C]O2[18O]- 1.372e-018 1.255e-018 -17.863 -17.901 -0.039 (0) Ca[14C]O3 7.959e-019 7.972e-019 -18.099 -18.098 0.001 (0) [14C]O[18O] 5.949e-019 5.958e-019 -18.226 -18.225 0.001 (0) [14C]O3-2 4.083e-019 2.860e-019 -18.389 -18.544 -0.155 (0) CaH[14C]O2[18O]+ 2.897e-020 2.657e-020 -19.538 -19.576 -0.037 (0) CaH[14C][18O]O2+ 2.897e-020 2.657e-020 -19.538 -19.576 -0.037 (0) CaH[14C]O[18O]O+ 2.897e-020 2.657e-020 -19.538 -19.576 -0.037 (0) Ca[14C]O2[18O] 4.764e-021 4.772e-021 -20.322 -20.321 0.001 (0) H[14C][18O]O[18O]- 2.737e-021 2.504e-021 -20.563 -20.601 -0.039 (0) H[14C]O[18O]2- 2.737e-021 2.504e-021 -20.563 -20.601 -0.039 (0) H[14C][18O]2O- 2.737e-021 2.504e-021 -20.563 -20.601 -0.039 (0) [14C]O2[18O]-2 2.444e-021 1.712e-021 -20.612 -20.767 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.603e-016 O[18O] 2.598e-016 2.602e-016 -15.585 -15.585 0.001 (0) [18O]2 2.591e-019 2.596e-019 -18.586 -18.586 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.50 -126.36 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.74 -21.24 -1.50 [14C][18O]2 [14C]H4(g) -134.38 -137.24 -2.86 [14C]H4 [14C]O2(g) -14.38 -15.84 -1.47 [14C]O2 [14C]O[18O](g) -16.76 -18.54 -1.79 [14C]O[18O] [18O]2(g) -16.30 -18.59 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.90 -12.75 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.05 -7.35 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.84 -4.65 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.74 -10.05 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.54 -124.40 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.45 -39.60 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.29 -13.19 -2.89 O2 O[18O](g) -12.99 -15.89 -2.89 O[18O] Reaction step 50. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 50 2.5000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.26e-002 Calcite 2.22e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.37e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 2.80e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.92e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.48e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.53e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 3.13e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.14e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.20e-015 1.48e-017 1.42e-013 Ca[14C]O2[18O](s) 1.97e-017 9.14e-020 8.73e-016 Ca[14C]O[18O]2(s) 4.04e-020 1.88e-022 1.79e-018 Ca[14C][18O]3(s) 2.76e-023 1.28e-025 1.23e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9893 permil R(13C) 1.11361e-002 -3.9432 permil R(14C) 1.43168e-013 12.175 pmc R(18O) H2O(l) 1.99519e-003 -4.9908 permil R(18O) OH- 1.92123e-003 -41.878 permil R(18O) H3O+ 2.04133e-003 18.017 permil R(18O) O2(aq) 1.99519e-003 -4.9908 permil R(13C) CO2(aq) 1.10564e-002 -11.072 permil R(14C) CO2(aq) 1.41125e-013 12.002 pmc R(18O) CO2(aq) 2.07916e-003 36.883 permil R(18O) HCO3- 1.99519e-003 -4.9908 permil R(13C) HCO3- 1.11526e-002 -2.468 permil R(14C) HCO3- 1.43591e-013 12.211 pmc R(18O) CO3-2 1.99519e-003 -4.9908 permil R(13C) CO3-2 1.11366e-002 -3.8995 permil R(14C) CO3-2 1.43179e-013 12.176 pmc R(18O) Calcite 2.05263e-003 23.656 permil R(13C) Calcite 1.11747e-002 -0.49222 permil R(14C) Calcite 1.44161e-013 12.26 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7867e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.503e-005 6.484e-005 [14C] 8.361e-016 8.337e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.244 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.770e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.462 -124.462 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.866e-040 H2 2.433e-040 2.437e-040 -39.614 -39.613 0.001 (0) O(0) 1.401e-013 O2 6.979e-014 6.991e-014 -13.156 -13.155 0.001 (0) O[18O] 2.785e-016 2.790e-016 -15.555 -15.554 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.419 -126.418 0.001 (0) [13C](4) 6.503e-005 H[13C]O3- 5.246e-005 4.799e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) H[13C][18O]O2- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-008 4.586e-008 -7.339 -7.339 0.001 (0) [13C]O3-2 3.120e-008 2.185e-008 -7.506 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.313 -137.312 0.001 (0) [14C](4) 8.361e-016 H[14C]O3- 6.754e-016 6.179e-016 -15.170 -15.209 -0.039 (0) [14C]O2 1.405e-016 1.408e-016 -15.852 -15.852 0.001 (0) CaH[14C]O3+ 1.426e-017 1.308e-017 -16.846 -16.883 -0.037 (0) H[14C][18O]O2- 1.348e-018 1.233e-018 -17.870 -17.909 -0.039 (0) H[14C]O[18O]O- 1.348e-018 1.233e-018 -17.870 -17.909 -0.039 (0) H[14C]O2[18O]- 1.348e-018 1.233e-018 -17.870 -17.909 -0.039 (0) Ca[14C]O3 7.818e-019 7.831e-019 -18.107 -18.106 0.001 (0) [14C]O[18O] 5.844e-019 5.853e-019 -18.233 -18.233 0.001 (0) [14C]O3-2 4.011e-019 2.810e-019 -18.397 -18.551 -0.155 (0) CaH[14C]O2[18O]+ 2.846e-020 2.610e-020 -19.546 -19.583 -0.037 (0) CaH[14C][18O]O2+ 2.846e-020 2.610e-020 -19.546 -19.583 -0.037 (0) CaH[14C]O[18O]O+ 2.846e-020 2.610e-020 -19.546 -19.583 -0.037 (0) Ca[14C]O2[18O] 4.680e-021 4.688e-021 -20.330 -20.329 0.001 (0) H[14C]O[18O]2- 2.689e-021 2.460e-021 -20.570 -20.609 -0.039 (0) H[14C][18O]2O- 2.689e-021 2.460e-021 -20.570 -20.609 -0.039 (0) H[14C][18O]O[18O]- 2.689e-021 2.460e-021 -20.570 -20.609 -0.039 (0) [14C]O2[18O]-2 2.401e-021 1.682e-021 -20.620 -20.774 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.791e-016 O[18O] 2.785e-016 2.790e-016 -15.555 -15.554 0.001 (0) [18O]2 2.778e-019 2.783e-019 -18.556 -18.556 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.56 -126.42 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.75 -21.25 -1.50 [14C][18O]2 [14C]H4(g) -134.45 -137.31 -2.86 [14C]H4 [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] [18O]2(g) -16.27 -18.56 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.91 -12.76 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.06 -7.36 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.85 -4.66 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.75 -10.06 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.60 -124.46 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.46 -39.61 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.26 -13.16 -2.89 O2 O[18O](g) -12.96 -15.86 -2.89 O[18O] Reaction step 51. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 51 2.5500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.31e-002 Calcite 2.27e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.40e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 2.86e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 1.96e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.53e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.56e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 3.20e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.19e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.21e-015 1.43e-017 1.39e-013 Ca[14C]O2[18O](s) 1.98e-017 8.83e-020 8.57e-016 Ca[14C]O[18O]2(s) 4.06e-020 1.81e-022 1.76e-018 Ca[14C][18O]3(s) 2.78e-023 1.24e-025 1.20e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9891 permil R(13C) 1.11366e-002 -3.899 permil R(14C) 1.40692e-013 11.965 pmc R(18O) H2O(l) 1.99519e-003 -4.9907 permil R(18O) OH- 1.92123e-003 -41.878 permil R(18O) H3O+ 2.04133e-003 18.017 permil R(18O) O2(aq) 1.99519e-003 -4.9907 permil R(13C) CO2(aq) 1.10569e-002 -11.028 permil R(14C) CO2(aq) 1.38684e-013 11.794 pmc R(18O) CO2(aq) 2.07916e-003 36.883 permil R(18O) HCO3- 1.99519e-003 -4.9907 permil R(13C) HCO3- 1.11531e-002 -2.4237 permil R(14C) HCO3- 1.41107e-013 12 pmc R(18O) CO3-2 1.99519e-003 -4.9907 permil R(13C) CO3-2 1.11371e-002 -3.8554 permil R(14C) CO3-2 1.40703e-013 11.966 pmc R(18O) Calcite 2.05263e-003 23.656 permil R(13C) Calcite 1.11752e-002 -0.44789 permil R(14C) Calcite 1.41667e-013 12.048 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2171e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.746e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.504e-005 6.485e-005 [14C] 8.216e-016 8.192e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.246 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.777e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.484 -124.483 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.807e-040 H2 2.403e-040 2.407e-040 -39.619 -39.618 0.001 (0) O(0) 1.436e-013 O2 7.152e-014 7.164e-014 -13.146 -13.145 0.001 (0) O[18O] 2.854e-016 2.859e-016 -15.545 -15.544 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.440 -126.439 0.001 (0) [13C](4) 6.504e-005 H[13C]O3- 5.246e-005 4.799e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) H[13C]O[18O]O- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-008 4.586e-008 -7.339 -7.339 0.001 (0) [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.342 -137.341 0.001 (0) [14C](4) 8.216e-016 H[14C]O3- 6.637e-016 6.072e-016 -15.178 -15.217 -0.039 (0) [14C]O2 1.381e-016 1.383e-016 -15.860 -15.859 0.001 (0) CaH[14C]O3+ 1.402e-017 1.286e-017 -16.853 -16.891 -0.037 (0) H[14C][18O]O2- 1.324e-018 1.211e-018 -17.878 -17.917 -0.039 (0) H[14C]O[18O]O- 1.324e-018 1.211e-018 -17.878 -17.917 -0.039 (0) H[14C]O2[18O]- 1.324e-018 1.211e-018 -17.878 -17.917 -0.039 (0) Ca[14C]O3 7.683e-019 7.696e-019 -18.114 -18.114 0.001 (0) [14C]O[18O] 5.743e-019 5.752e-019 -18.241 -18.240 0.001 (0) [14C]O3-2 3.941e-019 2.761e-019 -18.404 -18.559 -0.155 (0) CaH[14C]O2[18O]+ 2.796e-020 2.565e-020 -19.553 -19.591 -0.037 (0) CaH[14C][18O]O2+ 2.796e-020 2.565e-020 -19.553 -19.591 -0.037 (0) CaH[14C]O[18O]O+ 2.796e-020 2.565e-020 -19.553 -19.591 -0.037 (0) Ca[14C]O2[18O] 4.599e-021 4.606e-021 -20.337 -20.337 0.001 (0) H[14C][18O]2O- 2.642e-021 2.417e-021 -20.578 -20.617 -0.039 (0) H[14C][18O]O[18O]- 2.642e-021 2.417e-021 -20.578 -20.617 -0.039 (0) H[14C]O[18O]2- 2.642e-021 2.417e-021 -20.578 -20.617 -0.039 (0) [14C]O2[18O]-2 2.359e-021 1.653e-021 -20.627 -20.782 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.860e-016 O[18O] 2.854e-016 2.859e-016 -15.545 -15.544 0.001 (0) [18O]2 2.847e-019 2.852e-019 -18.546 -18.545 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.58 -126.44 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.76 -21.26 -1.50 [14C][18O]2 [14C]H4(g) -134.48 -137.34 -2.86 [14C]H4 [14C]O2(g) -14.39 -15.86 -1.47 [14C]O2 [14C]O[18O](g) -16.77 -18.56 -1.79 [14C]O[18O] [18O]2(g) -16.25 -18.54 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.92 -12.76 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.07 -7.36 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.86 -4.66 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.75 -10.06 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.62 -124.48 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.47 -39.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.25 -13.14 -2.89 O2 O[18O](g) -12.95 -15.84 -2.89 O[18O] Reaction step 52. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 52 2.6000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.36e-002 Calcite 2.32e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.43e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 2.93e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.00e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.59e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.59e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 3.27e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.24e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.22e-015 1.38e-017 1.37e-013 Ca[14C]O2[18O](s) 1.99e-017 8.53e-020 8.43e-016 Ca[14C]O[18O]2(s) 4.08e-020 1.75e-022 1.73e-018 Ca[14C][18O]3(s) 2.79e-023 1.20e-025 1.18e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.989 permil R(13C) 1.11371e-002 -3.8563 permil R(14C) 1.38299e-013 11.761 pmc R(18O) H2O(l) 1.99519e-003 -4.9905 permil R(18O) OH- 1.92123e-003 -41.878 permil R(18O) H3O+ 2.04133e-003 18.017 permil R(18O) O2(aq) 1.99519e-003 -4.9905 permil R(13C) CO2(aq) 1.10574e-002 -10.985 permil R(14C) CO2(aq) 1.36326e-013 11.593 pmc R(18O) CO2(aq) 2.07916e-003 36.883 permil R(18O) HCO3- 1.99519e-003 -4.9905 permil R(13C) HCO3- 1.11536e-002 -2.381 permil R(14C) HCO3- 1.38708e-013 11.796 pmc R(18O) CO3-2 1.99519e-003 -4.9905 permil R(13C) CO3-2 1.11376e-002 -3.8127 permil R(14C) CO3-2 1.38310e-013 11.762 pmc R(18O) Calcite 2.05263e-003 23.656 permil R(13C) Calcite 1.11757e-002 -0.40507 permil R(14C) Calcite 1.39258e-013 11.843 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2562e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6303e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.504e-005 6.485e-005 [14C] 8.077e-016 8.053e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.254 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.796e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.543 -124.542 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.645e-040 H2 2.323e-040 2.326e-040 -39.634 -39.633 0.001 (0) O(0) 1.538e-013 O2 7.659e-014 7.672e-014 -13.116 -13.115 0.001 (0) O[18O] 3.056e-016 3.061e-016 -15.515 -15.514 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.499 -126.499 0.001 (0) [13C](4) 6.504e-005 H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-008 4.586e-008 -7.339 -7.339 0.001 (0) [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.409 -137.408 0.001 (0) [14C](4) 8.077e-016 H[14C]O3- 6.524e-016 5.969e-016 -15.185 -15.224 -0.039 (0) [14C]O2 1.358e-016 1.360e-016 -15.867 -15.867 0.001 (0) CaH[14C]O3+ 1.378e-017 1.264e-017 -16.861 -16.898 -0.037 (0) H[14C][18O]O2- 1.302e-018 1.191e-018 -17.885 -17.924 -0.039 (0) H[14C]O[18O]O- 1.302e-018 1.191e-018 -17.885 -17.924 -0.039 (0) H[14C]O2[18O]- 1.302e-018 1.191e-018 -17.885 -17.924 -0.039 (0) Ca[14C]O3 7.553e-019 7.565e-019 -18.122 -18.121 0.001 (0) [14C]O[18O] 5.645e-019 5.654e-019 -18.248 -18.248 0.001 (0) [14C]O3-2 3.874e-019 2.714e-019 -18.412 -18.566 -0.155 (0) CaH[14C]O2[18O]+ 2.749e-020 2.522e-020 -19.561 -19.598 -0.037 (0) CaH[14C][18O]O2+ 2.749e-020 2.522e-020 -19.561 -19.598 -0.037 (0) CaH[14C]O[18O]O+ 2.749e-020 2.522e-020 -19.561 -19.598 -0.037 (0) Ca[14C]O2[18O] 4.521e-021 4.528e-021 -20.345 -20.344 0.001 (0) H[14C][18O]O[18O]- 2.597e-021 2.376e-021 -20.586 -20.624 -0.039 (0) H[14C]O[18O]2- 2.597e-021 2.376e-021 -20.586 -20.624 -0.039 (0) H[14C][18O]2O- 2.597e-021 2.376e-021 -20.586 -20.624 -0.039 (0) [14C]O2[18O]-2 2.319e-021 1.625e-021 -20.635 -20.789 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 3.062e-016 O[18O] 3.056e-016 3.061e-016 -15.515 -15.514 0.001 (0) [18O]2 3.049e-019 3.054e-019 -18.516 -18.515 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.64 -126.50 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.76 -21.27 -1.50 [14C][18O]2 [14C]H4(g) -134.55 -137.41 -2.86 [14C]H4 [14C]O2(g) -14.40 -15.87 -1.47 [14C]O2 [14C]O[18O](g) -16.78 -18.57 -1.79 [14C]O[18O] [18O]2(g) -16.22 -18.52 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.93 -12.77 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.07 -7.37 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.86 -4.67 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.76 -10.07 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.68 -124.54 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.48 -39.63 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.22 -13.12 -2.89 O2 O[18O](g) -12.92 -15.82 -2.89 O[18O] Reaction step 53. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 53 2.6500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.41e-002 Calcite 2.36e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.46e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 2.99e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.04e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.64e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.63e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 3.34e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.29e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.24e-015 1.34e-017 1.35e-013 Ca[14C]O2[18O](s) 1.99e-017 8.24e-020 8.29e-016 Ca[14C]O[18O]2(s) 4.09e-020 1.69e-022 1.70e-018 Ca[14C][18O]3(s) 2.80e-023 1.16e-025 1.16e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9889 permil R(13C) 1.11375e-002 -3.8151 permil R(14C) 1.35987e-013 11.565 pmc R(18O) H2O(l) 1.99519e-003 -4.9904 permil R(18O) OH- 1.92123e-003 -41.878 permil R(18O) H3O+ 2.04133e-003 18.018 permil R(18O) O2(aq) 1.99519e-003 -4.9904 permil R(13C) CO2(aq) 1.10578e-002 -10.944 permil R(14C) CO2(aq) 1.34046e-013 11.4 pmc R(18O) CO2(aq) 2.07916e-003 36.884 permil R(18O) HCO3- 1.99519e-003 -4.9904 permil R(13C) HCO3- 1.11540e-002 -2.3397 permil R(14C) HCO3- 1.36389e-013 11.599 pmc R(18O) CO3-2 1.99519e-003 -4.9904 permil R(13C) CO3-2 1.11380e-002 -3.7714 permil R(14C) CO3-2 1.35998e-013 11.566 pmc R(18O) Calcite 2.05263e-003 23.656 permil R(13C) Calcite 1.11761e-002 -0.36369 permil R(14C) Calcite 1.36930e-013 11.645 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2775e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.648e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.504e-005 6.485e-005 [14C] 7.942e-016 7.918e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.213 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.790e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.213 -124.212 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.617e-040 H2 2.808e-040 2.813e-040 -39.552 -39.551 0.001 (0) O(0) 1.052e-013 O2 5.238e-014 5.247e-014 -13.281 -13.280 0.001 (0) O[18O] 2.090e-016 2.094e-016 -15.680 -15.679 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.169 -126.169 0.001 (0) [13C](4) 6.504e-005 H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) H[13C][18O]O2- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-008 4.586e-008 -7.339 -7.339 0.001 (0) [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.086 -137.085 0.001 (0) [14C](4) 7.942e-016 H[14C]O3- 6.415e-016 5.869e-016 -15.193 -15.231 -0.039 (0) [14C]O2 1.335e-016 1.337e-016 -15.875 -15.874 0.001 (0) CaH[14C]O3+ 1.355e-017 1.243e-017 -16.868 -16.906 -0.037 (0) H[14C][18O]O2- 1.280e-018 1.171e-018 -17.893 -17.931 -0.039 (0) H[14C]O[18O]O- 1.280e-018 1.171e-018 -17.893 -17.931 -0.039 (0) H[14C]O2[18O]- 1.280e-018 1.171e-018 -17.893 -17.931 -0.039 (0) Ca[14C]O3 7.426e-019 7.439e-019 -18.129 -18.129 0.001 (0) [14C]O[18O] 5.551e-019 5.560e-019 -18.256 -18.255 0.001 (0) [14C]O3-2 3.810e-019 2.669e-019 -18.419 -18.574 -0.155 (0) CaH[14C]O2[18O]+ 2.703e-020 2.479e-020 -19.568 -19.606 -0.037 (0) CaH[14C][18O]O2+ 2.703e-020 2.479e-020 -19.568 -19.606 -0.037 (0) CaH[14C]O[18O]O+ 2.703e-020 2.479e-020 -19.568 -19.606 -0.037 (0) Ca[14C]O2[18O] 4.445e-021 4.452e-021 -20.352 -20.351 0.001 (0) H[14C]O[18O]2- 2.554e-021 2.336e-021 -20.593 -20.631 -0.039 (0) H[14C][18O]2O- 2.554e-021 2.336e-021 -20.593 -20.631 -0.039 (0) H[14C][18O]O[18O]- 2.554e-021 2.336e-021 -20.593 -20.631 -0.039 (0) [14C]O2[18O]-2 2.280e-021 1.597e-021 -20.642 -20.797 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.095e-016 O[18O] 2.090e-016 2.094e-016 -15.680 -15.679 0.001 (0) [18O]2 2.085e-019 2.089e-019 -18.681 -18.680 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.31 -126.17 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.77 -21.27 -1.50 [14C][18O]2 [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 [14C]O2(g) -14.41 -15.87 -1.47 [14C]O2 [14C]O[18O](g) -16.79 -18.57 -1.79 [14C]O[18O] [18O]2(g) -16.39 -18.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.93 -12.78 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.08 -7.38 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.87 -4.68 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.77 -10.08 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.35 -124.21 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.40 -39.55 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.39 -13.28 -2.89 O2 O[18O](g) -13.09 -15.98 -2.89 O[18O] Reaction step 54. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 54 2.7000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.46e-002 Calcite 2.41e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.49e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 3.05e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.09e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.70e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.66e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 3.41e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.33e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.25e-015 1.29e-017 1.32e-013 Ca[14C]O2[18O](s) 2.00e-017 7.97e-020 8.15e-016 Ca[14C]O[18O]2(s) 4.11e-020 1.64e-022 1.67e-018 Ca[14C][18O]3(s) 2.81e-023 1.12e-025 1.14e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9887 permil R(13C) 1.11380e-002 -3.7752 permil R(14C) 1.33751e-013 11.374 pmc R(18O) H2O(l) 1.99519e-003 -4.9903 permil R(18O) OH- 1.92123e-003 -41.878 permil R(18O) H3O+ 2.04133e-003 18.018 permil R(18O) O2(aq) 1.99519e-003 -4.9903 permil R(13C) CO2(aq) 1.10583e-002 -10.905 permil R(14C) CO2(aq) 1.31842e-013 11.212 pmc R(18O) CO2(aq) 2.07916e-003 36.884 permil R(18O) HCO3- 1.99519e-003 -4.9903 permil R(13C) HCO3- 1.11545e-002 -2.2998 permil R(14C) HCO3- 1.34146e-013 11.408 pmc R(18O) CO3-2 1.99519e-003 -4.9903 permil R(13C) CO3-2 1.11385e-002 -3.7315 permil R(14C) CO3-2 1.33761e-013 11.375 pmc R(18O) Calcite 2.05264e-003 23.656 permil R(13C) Calcite 1.11766e-002 -0.32366 permil R(14C) Calcite 1.34678e-013 11.453 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2482e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6832e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.505e-005 6.486e-005 [14C] 7.811e-016 7.788e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.244 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.795e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.462 -124.461 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 4.868e-040 H2 2.434e-040 2.438e-040 -39.614 -39.613 0.001 (0) O(0) 1.400e-013 O2 6.974e-014 6.986e-014 -13.157 -13.156 0.001 (0) O[18O] 2.783e-016 2.788e-016 -15.555 -15.555 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.418 -126.417 0.001 (0) [13C](4) 6.505e-005 H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.339 0.001 (0) [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.342 -137.341 0.001 (0) [14C](4) 7.811e-016 H[14C]O3- 6.310e-016 5.772e-016 -15.200 -15.239 -0.039 (0) [14C]O2 1.313e-016 1.315e-016 -15.882 -15.881 0.001 (0) CaH[14C]O3+ 1.332e-017 1.222e-017 -16.875 -16.913 -0.037 (0) H[14C][18O]O2- 1.259e-018 1.152e-018 -17.900 -17.939 -0.039 (0) H[14C]O[18O]O- 1.259e-018 1.152e-018 -17.900 -17.939 -0.039 (0) H[14C]O2[18O]- 1.259e-018 1.152e-018 -17.900 -17.939 -0.039 (0) Ca[14C]O3 7.304e-019 7.316e-019 -18.136 -18.136 0.001 (0) [14C]O[18O] 5.459e-019 5.468e-019 -18.263 -18.262 0.001 (0) [14C]O3-2 3.747e-019 2.625e-019 -18.426 -18.581 -0.155 (0) CaH[14C]O2[18O]+ 2.658e-020 2.439e-020 -19.575 -19.613 -0.037 (0) CaH[14C][18O]O2+ 2.658e-020 2.439e-020 -19.575 -19.613 -0.037 (0) CaH[14C]O[18O]O+ 2.658e-020 2.439e-020 -19.575 -19.613 -0.037 (0) Ca[14C]O2[18O] 4.372e-021 4.379e-021 -20.359 -20.359 0.001 (0) H[14C][18O]2O- 2.512e-021 2.298e-021 -20.600 -20.639 -0.039 (0) H[14C][18O]O[18O]- 2.512e-021 2.298e-021 -20.600 -20.639 -0.039 (0) H[14C]O[18O]2- 2.512e-021 2.298e-021 -20.600 -20.639 -0.039 (0) [14C]O2[18O]-2 2.243e-021 1.571e-021 -20.649 -20.804 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.789e-016 O[18O] 2.783e-016 2.788e-016 -15.555 -15.555 0.001 (0) [18O]2 2.776e-019 2.781e-019 -18.557 -18.556 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.56 -126.42 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 [14C]H4(g) -134.48 -137.34 -2.86 [14C]H4 [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] [18O]2(g) -16.27 -18.56 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.94 -12.79 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.09 -7.39 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.88 -4.69 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.60 -124.46 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.46 -39.61 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.26 -13.16 -2.89 O2 O[18O](g) -12.96 -15.86 -2.89 O[18O] Reaction step 55. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 55 2.7500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.51e-002 Calcite 2.46e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.52e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 3.11e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.13e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.75e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.70e-006 3.39e-008 6.76e-005 Ca[13C]O[18O]2(s) 3.48e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.38e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.26e-015 1.25e-017 1.30e-013 Ca[14C]O2[18O](s) 2.01e-017 7.71e-020 8.02e-016 Ca[14C]O[18O]2(s) 4.12e-020 1.58e-022 1.65e-018 Ca[14C][18O]3(s) 2.82e-023 1.08e-025 1.13e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9886 permil R(13C) 1.11384e-002 -3.7366 permil R(14C) 1.31587e-013 11.19 pmc R(18O) H2O(l) 1.99519e-003 -4.9901 permil R(18O) OH- 1.92123e-003 -41.877 permil R(18O) H3O+ 2.04133e-003 18.018 permil R(18O) O2(aq) 1.99519e-003 -4.9901 permil R(13C) CO2(aq) 1.10587e-002 -10.866 permil R(14C) CO2(aq) 1.29709e-013 11.031 pmc R(18O) CO2(aq) 2.07916e-003 36.884 permil R(18O) HCO3- 1.99519e-003 -4.9901 permil R(13C) HCO3- 1.11549e-002 -2.2611 permil R(14C) HCO3- 1.31975e-013 11.223 pmc R(18O) CO3-2 1.99519e-003 -4.9901 permil R(13C) CO3-2 1.11389e-002 -3.6929 permil R(14C) CO3-2 1.31597e-013 11.191 pmc R(18O) Calcite 2.05264e-003 23.656 permil R(13C) Calcite 1.11770e-002 -0.28493 permil R(14C) Calcite 1.32499e-013 11.268 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2362e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6489e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.505e-005 6.486e-005 [14C] 7.685e-016 7.662e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.214 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.797e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.225 -124.224 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.580e-040 H2 2.790e-040 2.794e-040 -39.554 -39.554 0.001 (0) O(0) 1.066e-013 O2 5.308e-014 5.317e-014 -13.275 -13.274 0.001 (0) O[18O] 2.118e-016 2.122e-016 -15.674 -15.673 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.181 -126.180 0.001 (0) [13C](4) 6.505e-005 H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.112 -137.111 0.001 (0) [14C](4) 7.685e-016 H[14C]O3- 6.208e-016 5.679e-016 -15.207 -15.246 -0.039 (0) [14C]O2 1.292e-016 1.294e-016 -15.889 -15.888 0.001 (0) CaH[14C]O3+ 1.311e-017 1.202e-017 -16.882 -16.920 -0.037 (0) H[14C][18O]O2- 1.239e-018 1.133e-018 -17.907 -17.946 -0.039 (0) H[14C]O[18O]O- 1.239e-018 1.133e-018 -17.907 -17.946 -0.039 (0) H[14C]O2[18O]- 1.239e-018 1.133e-018 -17.907 -17.946 -0.039 (0) Ca[14C]O3 7.186e-019 7.198e-019 -18.144 -18.143 0.001 (0) [14C]O[18O] 5.371e-019 5.380e-019 -18.270 -18.269 0.001 (0) [14C]O3-2 3.686e-019 2.582e-019 -18.433 -18.588 -0.155 (0) CaH[14C]O2[18O]+ 2.615e-020 2.399e-020 -19.582 -19.620 -0.037 (0) CaH[14C][18O]O2+ 2.615e-020 2.399e-020 -19.582 -19.620 -0.037 (0) CaH[14C]O[18O]O+ 2.615e-020 2.399e-020 -19.582 -19.620 -0.037 (0) Ca[14C]O2[18O] 4.301e-021 4.308e-021 -20.366 -20.366 0.001 (0) H[14C][18O]O[18O]- 2.471e-021 2.261e-021 -20.607 -20.646 -0.039 (0) H[14C]O[18O]2- 2.471e-021 2.261e-021 -20.607 -20.646 -0.039 (0) H[14C][18O]2O- 2.471e-021 2.261e-021 -20.607 -20.646 -0.039 (0) [14C]O2[18O]-2 2.206e-021 1.546e-021 -20.656 -20.811 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.122e-016 O[18O] 2.118e-016 2.122e-016 -15.674 -15.673 0.001 (0) [18O]2 2.113e-019 2.117e-019 -18.675 -18.674 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.32 -126.18 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.78 -21.29 -1.50 [14C][18O]2 [14C]H4(g) -134.25 -137.11 -2.86 [14C]H4 [14C]O2(g) -14.42 -15.89 -1.47 [14C]O2 [14C]O[18O](g) -16.80 -18.59 -1.79 [14C]O[18O] [18O]2(g) -16.38 -18.67 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.95 -12.79 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.10 -7.39 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.89 -4.69 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.36 -124.22 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.40 -39.55 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.38 -13.27 -2.89 O2 O[18O](g) -13.08 -15.97 -2.89 O[18O] Reaction step 56. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 56 2.8000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.56e-002 Calcite 2.51e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.55e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 3.17e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.17e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.81e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.73e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 3.55e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.43e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.28e-015 1.21e-017 1.28e-013 Ca[14C]O2[18O](s) 2.02e-017 7.47e-020 7.89e-016 Ca[14C]O[18O]2(s) 4.14e-020 1.53e-022 1.62e-018 Ca[14C][18O]3(s) 2.83e-023 1.05e-025 1.11e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9885 permil R(13C) 1.11388e-002 -3.6992 permil R(14C) 1.29492e-013 11.012 pmc R(18O) H2O(l) 1.99519e-003 -4.99 permil R(18O) OH- 1.92123e-003 -41.877 permil R(18O) H3O+ 2.04133e-003 18.018 permil R(18O) O2(aq) 1.99519e-003 -4.99 permil R(13C) CO2(aq) 1.10591e-002 -10.829 permil R(14C) CO2(aq) 1.27644e-013 10.855 pmc R(18O) CO2(aq) 2.07916e-003 36.884 permil R(18O) HCO3- 1.99519e-003 -4.99 permil R(13C) HCO3- 1.11553e-002 -2.2237 permil R(14C) HCO3- 1.29874e-013 11.045 pmc R(18O) CO3-2 1.99519e-003 -4.99 permil R(13C) CO3-2 1.11393e-002 -3.6556 permil R(14C) CO3-2 1.29502e-013 11.013 pmc R(18O) Calcite 2.05264e-003 23.656 permil R(13C) Calcite 1.11774e-002 -0.24743 permil R(14C) Calcite 1.30389e-013 11.089 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2716e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7242e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.505e-005 6.486e-005 [14C] 7.562e-016 7.540e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.204 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.810e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.142 -124.142 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.851e-040 H2 2.925e-040 2.930e-040 -39.534 -39.533 0.001 (0) O(0) 9.694e-014 O2 4.828e-014 4.836e-014 -13.316 -13.316 0.001 (0) O[18O] 1.926e-016 1.930e-016 -15.715 -15.715 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.099 -126.098 0.001 (0) [13C](4) 6.505e-005 H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.036 -137.036 0.001 (0) [14C](4) 7.562e-016 H[14C]O3- 6.109e-016 5.589e-016 -15.214 -15.253 -0.039 (0) [14C]O2 1.271e-016 1.273e-016 -15.896 -15.895 0.001 (0) CaH[14C]O3+ 1.290e-017 1.183e-017 -16.889 -16.927 -0.037 (0) H[14C][18O]O2- 1.219e-018 1.115e-018 -17.914 -17.953 -0.039 (0) H[14C]O[18O]O- 1.219e-018 1.115e-018 -17.914 -17.953 -0.039 (0) H[14C]O2[18O]- 1.219e-018 1.115e-018 -17.914 -17.953 -0.039 (0) Ca[14C]O3 7.072e-019 7.083e-019 -18.150 -18.150 0.001 (0) [14C]O[18O] 5.286e-019 5.294e-019 -18.277 -18.276 0.001 (0) [14C]O3-2 3.628e-019 2.541e-019 -18.440 -18.595 -0.155 (0) CaH[14C]O2[18O]+ 2.574e-020 2.361e-020 -19.589 -19.627 -0.037 (0) CaH[14C][18O]O2+ 2.574e-020 2.361e-020 -19.589 -19.627 -0.037 (0) CaH[14C]O[18O]O+ 2.574e-020 2.361e-020 -19.589 -19.627 -0.037 (0) Ca[14C]O2[18O] 4.233e-021 4.240e-021 -20.373 -20.373 0.001 (0) H[14C]O[18O]2- 2.432e-021 2.225e-021 -20.614 -20.653 -0.039 (0) H[14C][18O]2O- 2.432e-021 2.225e-021 -20.614 -20.653 -0.039 (0) H[14C][18O]O[18O]- 2.432e-021 2.225e-021 -20.614 -20.653 -0.039 (0) [14C]O2[18O]-2 2.171e-021 1.521e-021 -20.663 -20.818 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.930e-016 O[18O] 1.926e-016 1.930e-016 -15.715 -15.715 0.001 (0) [18O]2 1.922e-019 1.925e-019 -18.716 -18.716 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.24 -126.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.79 -21.30 -1.50 [14C][18O]2 [14C]H4(g) -134.18 -137.04 -2.86 [14C]H4 [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] [18O]2(g) -16.43 -18.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.96 -12.80 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.10 -7.40 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.89 -4.70 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.79 -10.10 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.28 -124.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.38 -39.53 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.42 -13.32 -2.89 O2 O[18O](g) -13.12 -16.02 -2.89 O[18O] Reaction step 57. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 57 2.8500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.61e-002 Calcite 2.56e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.58e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 3.24e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.21e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.86e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.76e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 3.62e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.48e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.29e-015 1.17e-017 1.26e-013 Ca[14C]O2[18O](s) 2.02e-017 7.23e-020 7.77e-016 Ca[14C]O[18O]2(s) 4.15e-020 1.48e-022 1.59e-018 Ca[14C][18O]3(s) 2.84e-023 1.02e-025 1.09e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9883 permil R(13C) 1.11392e-002 -3.663 permil R(14C) 1.27462e-013 10.84 pmc R(18O) H2O(l) 1.99519e-003 -4.9898 permil R(18O) OH- 1.92123e-003 -41.877 permil R(18O) H3O+ 2.04133e-003 18.018 permil R(18O) O2(aq) 1.99519e-003 -4.9898 permil R(13C) CO2(aq) 1.10595e-002 -10.793 permil R(14C) CO2(aq) 1.25643e-013 10.685 pmc R(18O) CO2(aq) 2.07916e-003 36.884 permil R(18O) HCO3- 1.99519e-003 -4.9898 permil R(13C) HCO3- 1.11557e-002 -2.1874 permil R(14C) HCO3- 1.27839e-013 10.872 pmc R(18O) CO3-2 1.99519e-003 -4.9898 permil R(13C) CO3-2 1.11397e-002 -3.6194 permil R(14C) CO3-2 1.27472e-013 10.841 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.11778e-002 -0.2111 permil R(14C) Calcite 1.28346e-013 10.915 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.258e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7939e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.505e-005 6.486e-005 [14C] 7.444e-016 7.422e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.197 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.793e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.087 -124.086 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.039e-040 H2 3.019e-040 3.024e-040 -39.520 -39.519 0.001 (0) O(0) 9.099e-014 O2 4.531e-014 4.539e-014 -13.344 -13.343 0.001 (0) O[18O] 1.808e-016 1.811e-016 -15.743 -15.742 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.043 -126.043 0.001 (0) [13C](4) 6.505e-005 H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.988 -136.987 0.001 (0) [14C](4) 7.444e-016 H[14C]O3- 6.013e-016 5.501e-016 -15.221 -15.260 -0.039 (0) [14C]O2 1.251e-016 1.253e-016 -15.903 -15.902 0.001 (0) CaH[14C]O3+ 1.270e-017 1.165e-017 -16.896 -16.934 -0.037 (0) H[14C][18O]O2- 1.200e-018 1.098e-018 -17.921 -17.960 -0.039 (0) H[14C]O[18O]O- 1.200e-018 1.098e-018 -17.921 -17.960 -0.039 (0) H[14C]O2[18O]- 1.200e-018 1.098e-018 -17.921 -17.960 -0.039 (0) Ca[14C]O3 6.961e-019 6.972e-019 -18.157 -18.157 0.001 (0) [14C]O[18O] 5.203e-019 5.211e-019 -18.284 -18.283 0.001 (0) [14C]O3-2 3.571e-019 2.501e-019 -18.447 -18.602 -0.155 (0) CaH[14C]O2[18O]+ 2.533e-020 2.324e-020 -19.596 -19.634 -0.037 (0) CaH[14C][18O]O2+ 2.533e-020 2.324e-020 -19.596 -19.634 -0.037 (0) CaH[14C]O[18O]O+ 2.533e-020 2.324e-020 -19.596 -19.634 -0.037 (0) Ca[14C]O2[18O] 4.166e-021 4.173e-021 -20.380 -20.380 0.001 (0) H[14C][18O]2O- 2.394e-021 2.190e-021 -20.621 -20.660 -0.039 (0) H[14C][18O]O[18O]- 2.394e-021 2.190e-021 -20.621 -20.660 -0.039 (0) H[14C]O[18O]2- 2.394e-021 2.190e-021 -20.621 -20.660 -0.039 (0) [14C]O2[18O]-2 2.137e-021 1.497e-021 -20.670 -20.825 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.812e-016 O[18O] 1.808e-016 1.811e-016 -15.743 -15.742 0.001 (0) [18O]2 1.804e-019 1.807e-019 -18.744 -18.743 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.18 -126.04 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.80 -21.30 -1.50 [14C][18O]2 [14C]H4(g) -134.13 -136.99 -2.86 [14C]H4 [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] [18O]2(g) -16.45 -18.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.96 -12.81 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.11 -7.41 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.90 -4.71 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.80 -10.11 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -121.23 -124.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.37 -39.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.45 -13.34 -2.89 O2 O[18O](g) -13.15 -16.04 -2.89 O[18O] Reaction step 58. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 58 2.9000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.66e-002 Calcite 2.61e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.61e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 3.30e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.26e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.92e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.80e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 3.69e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.52e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.30e-015 1.14e-017 1.24e-013 Ca[14C]O2[18O](s) 2.03e-017 7.01e-020 7.65e-016 Ca[14C]O[18O]2(s) 4.17e-020 1.44e-022 1.57e-018 Ca[14C][18O]3(s) 2.85e-023 9.84e-026 1.07e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9882 permil R(13C) 1.11396e-002 -3.628 permil R(14C) 1.25496e-013 10.672 pmc R(18O) H2O(l) 1.99519e-003 -4.9897 permil R(18O) OH- 1.92123e-003 -41.877 permil R(18O) H3O+ 2.04133e-003 18.018 permil R(18O) O2(aq) 1.99519e-003 -4.9897 permil R(13C) CO2(aq) 1.10599e-002 -10.759 permil R(14C) CO2(aq) 1.23704e-013 10.52 pmc R(18O) CO2(aq) 2.07916e-003 36.884 permil R(18O) HCO3- 1.99519e-003 -4.9897 permil R(13C) HCO3- 1.11561e-002 -2.1523 permil R(14C) HCO3- 1.25866e-013 10.704 pmc R(18O) CO3-2 1.99519e-003 -4.9897 permil R(13C) CO3-2 1.11401e-002 -3.5843 permil R(14C) CO3-2 1.25505e-013 10.673 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.11782e-002 -0.1759 permil R(14C) Calcite 1.26365e-013 10.746 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.231e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7163e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.505e-005 6.486e-005 [14C] 7.329e-016 7.307e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.143 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.773e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.654 -123.653 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 7.751e-040 H2 3.875e-040 3.882e-040 -39.412 -39.411 0.001 (0) O(0) 5.524e-014 O2 2.751e-014 2.755e-014 -13.561 -13.560 0.001 (0) O[18O] 1.098e-016 1.100e-016 -15.959 -15.959 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.610 -125.609 0.001 (0) [13C](4) 6.505e-005 H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.561 -136.561 0.001 (0) [14C](4) 7.329e-016 H[14C]O3- 5.920e-016 5.416e-016 -15.228 -15.266 -0.039 (0) [14C]O2 1.232e-016 1.234e-016 -15.909 -15.909 0.001 (0) CaH[14C]O3+ 1.250e-017 1.147e-017 -16.903 -16.941 -0.037 (0) H[14C][18O]O2- 1.181e-018 1.081e-018 -17.928 -17.966 -0.039 (0) H[14C]O[18O]O- 1.181e-018 1.081e-018 -17.928 -17.966 -0.039 (0) H[14C]O2[18O]- 1.181e-018 1.081e-018 -17.928 -17.966 -0.039 (0) Ca[14C]O3 6.853e-019 6.865e-019 -18.164 -18.163 0.001 (0) [14C]O[18O] 5.122e-019 5.131e-019 -18.291 -18.290 0.001 (0) [14C]O3-2 3.516e-019 2.463e-019 -18.454 -18.609 -0.155 (0) CaH[14C]O2[18O]+ 2.494e-020 2.288e-020 -19.603 -19.641 -0.037 (0) CaH[14C][18O]O2+ 2.494e-020 2.288e-020 -19.603 -19.641 -0.037 (0) CaH[14C]O[18O]O+ 2.494e-020 2.288e-020 -19.603 -19.641 -0.037 (0) Ca[14C]O2[18O] 4.102e-021 4.109e-021 -20.387 -20.386 0.001 (0) H[14C][18O]O[18O]- 2.357e-021 2.156e-021 -20.628 -20.666 -0.039 (0) H[14C]O[18O]2- 2.357e-021 2.156e-021 -20.628 -20.666 -0.039 (0) H[14C][18O]2O- 2.357e-021 2.156e-021 -20.628 -20.666 -0.039 (0) [14C]O2[18O]-2 2.104e-021 1.474e-021 -20.677 -20.831 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.100e-016 O[18O] 1.098e-016 1.100e-016 -15.959 -15.959 0.001 (0) [18O]2 1.095e-019 1.097e-019 -18.961 -18.960 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.75 -125.61 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.31 -1.50 [14C][18O]2 [14C]H4(g) -133.70 -136.56 -2.86 [14C]H4 [14C]O2(g) -14.44 -15.91 -1.47 [14C]O2 [14C]O[18O](g) -16.82 -18.61 -1.79 [14C]O[18O] [18O]2(g) -16.67 -18.96 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.97 -12.81 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.12 -7.41 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.91 -4.71 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.80 -10.11 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.79 -123.65 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.26 -39.41 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.67 -13.56 -2.89 O2 O[18O](g) -13.37 -16.26 -2.89 O[18O] Reaction step 59. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 59 2.9500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.71e-002 Calcite 2.66e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.64e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 3.36e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.30e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 2.97e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.83e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 3.76e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.57e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.31e-015 1.10e-017 1.22e-013 Ca[14C]O2[18O](s) 2.04e-017 6.80e-020 7.53e-016 Ca[14C]O[18O]2(s) 4.18e-020 1.40e-022 1.55e-018 Ca[14C][18O]3(s) 2.86e-023 9.55e-026 1.06e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.988 permil R(13C) 1.11400e-002 -3.5939 permil R(14C) 1.23589e-013 10.51 pmc R(18O) H2O(l) 1.99519e-003 -4.9896 permil R(18O) OH- 1.92123e-003 -41.877 permil R(18O) H3O+ 2.04133e-003 18.018 permil R(18O) O2(aq) 1.99519e-003 -4.9896 permil R(13C) CO2(aq) 1.10603e-002 -10.725 permil R(14C) CO2(aq) 1.21825e-013 10.36 pmc R(18O) CO2(aq) 2.07916e-003 36.884 permil R(18O) HCO3- 1.99519e-003 -4.9896 permil R(13C) HCO3- 1.11565e-002 -2.1182 permil R(14C) HCO3- 1.23954e-013 10.541 pmc R(18O) CO3-2 1.99519e-003 -4.9896 permil R(13C) CO3-2 1.11405e-002 -3.5503 permil R(14C) CO3-2 1.23598e-013 10.511 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.11786e-002 -0.14176 permil R(14C) Calcite 1.24445e-013 10.583 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2862e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.677e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.506e-005 6.487e-005 [14C] 7.217e-016 7.196e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.107 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.767e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.365 -123.364 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 9.154e-040 H2 4.577e-040 4.584e-040 -39.339 -39.339 0.001 (0) O(0) 3.960e-014 O2 1.972e-014 1.975e-014 -13.705 -13.704 0.001 (0) O[18O] 7.870e-017 7.883e-017 -16.104 -16.103 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.321 -125.320 0.001 (0) [13C](4) 6.506e-005 H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.279 -136.278 0.001 (0) [14C](4) 7.217e-016 H[14C]O3- 5.830e-016 5.334e-016 -15.234 -15.273 -0.039 (0) [14C]O2 1.213e-016 1.215e-016 -15.916 -15.915 0.001 (0) CaH[14C]O3+ 1.231e-017 1.129e-017 -16.910 -16.947 -0.037 (0) H[14C][18O]O2- 1.163e-018 1.064e-018 -17.934 -17.973 -0.039 (0) H[14C]O[18O]O- 1.163e-018 1.064e-018 -17.934 -17.973 -0.039 (0) H[14C]O2[18O]- 1.163e-018 1.064e-018 -17.934 -17.973 -0.039 (0) Ca[14C]O3 6.749e-019 6.760e-019 -18.171 -18.170 0.001 (0) [14C]O[18O] 5.045e-019 5.053e-019 -18.297 -18.296 0.001 (0) [14C]O3-2 3.462e-019 2.425e-019 -18.461 -18.615 -0.155 (0) CaH[14C]O2[18O]+ 2.456e-020 2.253e-020 -19.610 -19.647 -0.037 (0) CaH[14C][18O]O2+ 2.456e-020 2.253e-020 -19.610 -19.647 -0.037 (0) CaH[14C]O[18O]O+ 2.456e-020 2.253e-020 -19.610 -19.647 -0.037 (0) Ca[14C]O2[18O] 4.040e-021 4.046e-021 -20.394 -20.393 0.001 (0) H[14C]O[18O]2- 2.321e-021 2.123e-021 -20.634 -20.673 -0.039 (0) H[14C][18O]2O- 2.321e-021 2.123e-021 -20.634 -20.673 -0.039 (0) H[14C][18O]O[18O]- 2.321e-021 2.123e-021 -20.634 -20.673 -0.039 (0) [14C]O2[18O]-2 2.072e-021 1.452e-021 -20.684 -20.838 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 7.885e-017 O[18O] 7.870e-017 7.883e-017 -16.104 -16.103 0.001 (0) [18O]2 7.851e-020 7.864e-020 -19.105 -19.104 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.46 -125.32 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 [14C]H4(g) -133.42 -136.28 -2.86 [14C]H4 [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] [18O]2(g) -16.81 -19.10 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.98 -12.82 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.12 -7.42 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.91 -4.72 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.81 -10.12 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.50 -123.36 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.19 -39.34 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.81 -13.70 -2.89 O2 O[18O](g) -13.51 -16.40 -2.89 O[18O] Reaction step 60. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 60 3.0000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.76e-002 Calcite 2.71e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.67e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 3.42e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.34e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.03e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.86e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 3.83e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.62e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.32e-015 1.07e-017 1.20e-013 Ca[14C]O2[18O](s) 2.04e-017 6.59e-020 7.42e-016 Ca[14C]O[18O]2(s) 4.20e-020 1.35e-022 1.52e-018 Ca[14C][18O]3(s) 2.87e-023 9.26e-026 1.04e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9879 permil R(13C) 1.11404e-002 -3.5609 permil R(14C) 1.21739e-013 10.353 pmc R(18O) H2O(l) 1.99520e-003 -4.9894 permil R(18O) OH- 1.92123e-003 -41.877 permil R(18O) H3O+ 2.04133e-003 18.018 permil R(18O) O2(aq) 1.99520e-003 -4.9894 permil R(13C) CO2(aq) 1.10607e-002 -10.692 permil R(14C) CO2(aq) 1.20001e-013 10.205 pmc R(18O) CO2(aq) 2.07916e-003 36.885 permil R(18O) HCO3- 1.99520e-003 -4.9894 permil R(13C) HCO3- 1.11569e-002 -2.0852 permil R(14C) HCO3- 1.22098e-013 10.383 pmc R(18O) CO3-2 1.99520e-003 -4.9894 permil R(13C) CO3-2 1.11409e-002 -3.5173 permil R(14C) CO3-2 1.21748e-013 10.354 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.11790e-002 -0.10865 permil R(14C) Calcite 1.22582e-013 10.425 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.263e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5642e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.506e-005 6.487e-005 [14C] 7.109e-016 7.089e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.060 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.775e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.995 -122.995 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.132e-039 H2 5.661e-040 5.670e-040 -39.247 -39.246 0.001 (0) O(0) 2.589e-014 O2 1.289e-014 1.291e-014 -13.890 -13.889 0.001 (0) O[18O] 5.145e-017 5.153e-017 -16.289 -16.288 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.952 -124.951 0.001 (0) [13C](4) 6.506e-005 H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O[18O]O- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-008 4.588e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.916 -135.916 0.001 (0) [14C](4) 7.109e-016 H[14C]O3- 5.743e-016 5.254e-016 -15.241 -15.280 -0.039 (0) [14C]O2 1.195e-016 1.197e-016 -15.923 -15.922 0.001 (0) CaH[14C]O3+ 1.213e-017 1.112e-017 -16.916 -16.954 -0.037 (0) H[14C][18O]O2- 1.146e-018 1.048e-018 -17.941 -17.980 -0.039 (0) H[14C]O[18O]O- 1.146e-018 1.048e-018 -17.941 -17.980 -0.039 (0) H[14C]O2[18O]- 1.146e-018 1.048e-018 -17.941 -17.980 -0.039 (0) Ca[14C]O3 6.648e-019 6.659e-019 -18.177 -18.177 0.001 (0) [14C]O[18O] 4.969e-019 4.977e-019 -18.304 -18.303 0.001 (0) [14C]O3-2 3.410e-019 2.389e-019 -18.467 -18.622 -0.155 (0) CaH[14C]O2[18O]+ 2.420e-020 2.220e-020 -19.616 -19.654 -0.037 (0) CaH[14C][18O]O2+ 2.420e-020 2.220e-020 -19.616 -19.654 -0.037 (0) CaH[14C]O[18O]O+ 2.420e-020 2.220e-020 -19.616 -19.654 -0.037 (0) Ca[14C]O2[18O] 3.979e-021 3.986e-021 -20.400 -20.399 0.001 (0) H[14C][18O]2O- 2.286e-021 2.092e-021 -20.641 -20.680 -0.039 (0) H[14C][18O]O[18O]- 2.286e-021 2.092e-021 -20.641 -20.680 -0.039 (0) H[14C]O[18O]2- 2.286e-021 2.092e-021 -20.641 -20.680 -0.039 (0) [14C]O2[18O]-2 2.041e-021 1.430e-021 -20.690 -20.845 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 5.155e-017 O[18O] 5.145e-017 5.153e-017 -16.289 -16.288 0.001 (0) [18O]2 5.133e-020 5.141e-020 -19.290 -19.289 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.09 -124.95 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.82 -21.32 -1.50 [14C][18O]2 [14C]H4(g) -133.06 -135.92 -2.86 [14C]H4 [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] [18O]2(g) -17.00 -19.29 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.98 -12.83 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.13 -7.43 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.92 -4.73 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.82 -10.13 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.13 -122.99 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.10 -39.25 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.00 -13.89 -2.89 O2 O[18O](g) -13.70 -16.59 -2.89 O[18O] Reaction step 61. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 61 3.0500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.81e-002 Calcite 2.76e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.70e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 3.49e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.38e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.08e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.90e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 3.90e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.67e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.33e-015 1.04e-017 1.19e-013 Ca[14C]O2[18O](s) 2.05e-017 6.40e-020 7.31e-016 Ca[14C]O[18O]2(s) 4.21e-020 1.31e-022 1.50e-018 Ca[14C][18O]3(s) 2.88e-023 8.99e-026 1.03e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9878 permil R(13C) 1.11407e-002 -3.5289 permil R(14C) 1.19943e-013 10.2 pmc R(18O) H2O(l) 1.99520e-003 -4.9893 permil R(18O) OH- 1.92123e-003 -41.877 permil R(18O) H3O+ 2.04133e-003 18.019 permil R(18O) O2(aq) 1.99520e-003 -4.9893 permil R(13C) CO2(aq) 1.10610e-002 -10.66 permil R(14C) CO2(aq) 1.18231e-013 10.055 pmc R(18O) CO2(aq) 2.07916e-003 36.885 permil R(18O) HCO3- 1.99520e-003 -4.9893 permil R(13C) HCO3- 1.11572e-002 -2.0531 permil R(14C) HCO3- 1.20298e-013 10.23 pmc R(18O) CO3-2 1.99520e-003 -4.9893 permil R(13C) CO3-2 1.11412e-002 -3.4852 permil R(14C) CO3-2 1.19953e-013 10.201 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.11793e-002 -0.07651 permil R(14C) Calcite 1.20775e-013 10.271 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2591e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6069e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.506e-005 6.487e-005 [14C] 7.005e-016 6.984e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.086 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.756e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.198 -123.198 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.007e-039 H2 5.037e-040 5.045e-040 -39.298 -39.297 0.001 (0) O(0) 3.270e-014 O2 1.628e-014 1.631e-014 -13.788 -13.788 0.001 (0) O[18O] 6.498e-017 6.509e-017 -16.187 -16.186 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.154 -125.154 0.001 (0) [13C](4) 6.506e-005 H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-008 4.588e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.126 -136.125 0.001 (0) [14C](4) 7.005e-016 H[14C]O3- 5.658e-016 5.177e-016 -15.247 -15.286 -0.039 (0) [14C]O2 1.177e-016 1.179e-016 -15.929 -15.928 0.001 (0) CaH[14C]O3+ 1.195e-017 1.096e-017 -16.923 -16.960 -0.037 (0) H[14C][18O]O2- 1.129e-018 1.033e-018 -17.947 -17.986 -0.039 (0) H[14C]O[18O]O- 1.129e-018 1.033e-018 -17.947 -17.986 -0.039 (0) H[14C]O2[18O]- 1.129e-018 1.033e-018 -17.947 -17.986 -0.039 (0) Ca[14C]O3 6.550e-019 6.561e-019 -18.184 -18.183 0.001 (0) [14C]O[18O] 4.896e-019 4.904e-019 -18.310 -18.309 0.001 (0) [14C]O3-2 3.360e-019 2.354e-019 -18.474 -18.628 -0.155 (0) CaH[14C]O2[18O]+ 2.384e-020 2.187e-020 -19.623 -19.660 -0.037 (0) CaH[14C][18O]O2+ 2.384e-020 2.187e-020 -19.623 -19.660 -0.037 (0) CaH[14C]O[18O]O+ 2.384e-020 2.187e-020 -19.623 -19.660 -0.037 (0) Ca[14C]O2[18O] 3.921e-021 3.927e-021 -20.407 -20.406 0.001 (0) H[14C][18O]O[18O]- 2.252e-021 2.061e-021 -20.647 -20.686 -0.039 (0) H[14C]O[18O]2- 2.252e-021 2.061e-021 -20.647 -20.686 -0.039 (0) H[14C][18O]2O- 2.252e-021 2.061e-021 -20.647 -20.686 -0.039 (0) [14C]O2[18O]-2 2.011e-021 1.409e-021 -20.697 -20.851 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 6.511e-017 O[18O] 6.498e-017 6.509e-017 -16.187 -16.186 0.001 (0) [18O]2 6.483e-020 6.493e-020 -19.188 -19.188 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.29 -125.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.82 -21.33 -1.50 [14C][18O]2 [14C]H4(g) -133.26 -136.12 -2.86 [14C]H4 [14C]O2(g) -14.46 -15.93 -1.47 [14C]O2 [14C]O[18O](g) -16.84 -18.63 -1.79 [14C]O[18O] [18O]2(g) -16.90 -19.19 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.99 -12.83 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.14 -7.43 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.93 -4.73 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.82 -10.13 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.34 -123.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.15 -39.30 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.90 -13.79 -2.89 O2 O[18O](g) -13.60 -16.49 -2.89 O[18O] Reaction step 62. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 62 3.1000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.86e-002 Calcite 2.81e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.73e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 3.55e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.43e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.14e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.93e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 3.97e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.71e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.34e-015 1.01e-017 1.17e-013 Ca[14C]O2[18O](s) 2.06e-017 6.21e-020 7.20e-016 Ca[14C]O[18O]2(s) 4.22e-020 1.28e-022 1.48e-018 Ca[14C][18O]3(s) 2.89e-023 8.73e-026 1.01e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9876 permil R(13C) 1.11411e-002 -3.4978 permil R(14C) 1.18200e-013 10.052 pmc R(18O) H2O(l) 1.99520e-003 -4.9891 permil R(18O) OH- 1.92123e-003 -41.877 permil R(18O) H3O+ 2.04133e-003 18.019 permil R(18O) O2(aq) 1.99520e-003 -4.9891 permil R(13C) CO2(aq) 1.10614e-002 -10.629 permil R(14C) CO2(aq) 1.16513e-013 9.9085 pmc R(18O) CO2(aq) 2.07916e-003 36.885 permil R(18O) HCO3- 1.99520e-003 -4.9891 permil R(13C) HCO3- 1.11576e-002 -2.022 permil R(14C) HCO3- 1.18549e-013 10.082 pmc R(18O) CO3-2 1.99520e-003 -4.9891 permil R(13C) CO3-2 1.11416e-002 -3.4541 permil R(14C) CO3-2 1.18209e-013 10.053 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.11797e-002 -0.045306 permil R(14C) Calcite 1.19019e-013 10.122 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2747e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6361e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.506e-005 6.487e-005 [14C] 6.903e-016 6.883e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 10.980 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.760e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.355 -122.354 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.637e-039 H2 8.186e-040 8.199e-040 -39.087 -39.086 0.001 (0) O(0) 1.238e-014 O2 6.166e-015 6.176e-015 -14.210 -14.209 0.001 (0) O[18O] 2.460e-017 2.465e-017 -16.609 -16.608 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.311 -124.310 0.001 (0) [13C](4) 6.506e-005 H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-008 4.588e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.288 -135.288 0.001 (0) [14C](4) 6.903e-016 H[14C]O3- 5.576e-016 5.101e-016 -15.254 -15.292 -0.039 (0) [14C]O2 1.160e-016 1.162e-016 -15.935 -15.935 0.001 (0) CaH[14C]O3+ 1.177e-017 1.080e-017 -16.929 -16.967 -0.037 (0) H[14C][18O]O2- 1.113e-018 1.018e-018 -17.954 -17.992 -0.039 (0) H[14C]O[18O]O- 1.113e-018 1.018e-018 -17.954 -17.992 -0.039 (0) H[14C]O2[18O]- 1.113e-018 1.018e-018 -17.954 -17.992 -0.039 (0) Ca[14C]O3 6.455e-019 6.466e-019 -18.190 -18.189 0.001 (0) [14C]O[18O] 4.825e-019 4.833e-019 -18.317 -18.316 0.001 (0) [14C]O3-2 3.311e-019 2.320e-019 -18.480 -18.635 -0.155 (0) CaH[14C]O2[18O]+ 2.349e-020 2.155e-020 -19.629 -19.667 -0.037 (0) CaH[14C][18O]O2+ 2.349e-020 2.155e-020 -19.629 -19.667 -0.037 (0) CaH[14C]O[18O]O+ 2.349e-020 2.155e-020 -19.629 -19.667 -0.037 (0) Ca[14C]O2[18O] 3.864e-021 3.870e-021 -20.413 -20.412 0.001 (0) H[14C]O[18O]2- 2.220e-021 2.031e-021 -20.654 -20.692 -0.039 (0) H[14C][18O]2O- 2.220e-021 2.031e-021 -20.654 -20.692 -0.039 (0) H[14C][18O]O[18O]- 2.220e-021 2.031e-021 -20.654 -20.692 -0.039 (0) [14C]O2[18O]-2 1.982e-021 1.388e-021 -20.703 -20.857 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.465e-017 O[18O] 2.460e-017 2.465e-017 -16.609 -16.608 0.001 (0) [18O]2 2.455e-020 2.459e-020 -19.610 -19.609 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -121.45 -124.31 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.83 -21.33 -1.50 [14C][18O]2 [14C]H4(g) -132.43 -135.29 -2.86 [14C]H4 [14C]O2(g) -14.47 -15.93 -1.47 [14C]O2 [14C]O[18O](g) -16.85 -18.63 -1.79 [14C]O[18O] [18O]2(g) -17.32 -19.61 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.99 -12.84 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.14 -7.44 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.93 -4.74 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.83 -10.14 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -119.49 -122.35 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -35.94 -39.09 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.32 -14.21 -2.89 O2 O[18O](g) -14.02 -16.91 -2.89 O[18O] Reaction step 63. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 63 3.1500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.91e-002 Calcite 2.86e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.76e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 3.61e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.47e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.19e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 1.97e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 4.04e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.76e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.35e-015 9.80e-018 1.15e-013 Ca[14C]O2[18O](s) 2.06e-017 6.03e-020 7.10e-016 Ca[14C]O[18O]2(s) 4.23e-020 1.24e-022 1.46e-018 Ca[14C][18O]3(s) 2.90e-023 8.48e-026 9.97e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9875 permil R(13C) 1.11414e-002 -3.4676 permil R(14C) 1.16507e-013 9.908 pmc R(18O) H2O(l) 1.99520e-003 -4.989 permil R(18O) OH- 1.92123e-003 -41.876 permil R(18O) H3O+ 2.04133e-003 18.019 permil R(18O) O2(aq) 1.99520e-003 -4.989 permil R(13C) CO2(aq) 1.10617e-002 -10.599 permil R(14C) CO2(aq) 1.14844e-013 9.7666 pmc R(18O) CO2(aq) 2.07916e-003 36.885 permil R(18O) HCO3- 1.99520e-003 -4.989 permil R(13C) HCO3- 1.11579e-002 -1.9917 permil R(14C) HCO3- 1.16851e-013 9.9373 pmc R(18O) CO3-2 1.99520e-003 -4.989 permil R(13C) CO3-2 1.11419e-002 -3.4239 permil R(14C) CO3-2 1.16516e-013 9.9088 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.11800e-002 -0.014995 permil R(14C) Calcite 1.17314e-013 9.9767 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2471e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6157e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.506e-005 6.488e-005 [14C] 6.804e-016 6.784e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 10.852 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.767e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -121.327 -121.326 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 2.958e-039 H2 1.479e-039 1.481e-039 -38.830 -38.829 0.001 (0) O(0) 3.793e-015 O2 1.889e-015 1.892e-015 -14.724 -14.723 0.001 (0) O[18O] 7.538e-018 7.550e-018 -17.123 -17.122 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -123.283 -123.283 0.001 (0) [13C](4) 6.506e-005 H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -134.267 -134.266 0.001 (0) [14C](4) 6.804e-016 H[14C]O3- 5.496e-016 5.028e-016 -15.260 -15.299 -0.039 (0) [14C]O2 1.144e-016 1.146e-016 -15.942 -15.941 0.001 (0) CaH[14C]O3+ 1.161e-017 1.065e-017 -16.935 -16.973 -0.037 (0) H[14C][18O]O2- 1.097e-018 1.003e-018 -17.960 -17.999 -0.039 (0) H[14C]O[18O]O- 1.097e-018 1.003e-018 -17.960 -17.999 -0.039 (0) H[14C]O2[18O]- 1.097e-018 1.003e-018 -17.960 -17.999 -0.039 (0) Ca[14C]O3 6.362e-019 6.373e-019 -18.196 -18.196 0.001 (0) [14C]O[18O] 4.756e-019 4.763e-019 -18.323 -18.322 0.001 (0) [14C]O3-2 3.264e-019 2.286e-019 -18.486 -18.641 -0.155 (0) CaH[14C]O2[18O]+ 2.316e-020 2.124e-020 -19.635 -19.673 -0.037 (0) CaH[14C][18O]O2+ 2.316e-020 2.124e-020 -19.635 -19.673 -0.037 (0) CaH[14C]O[18O]O+ 2.316e-020 2.124e-020 -19.635 -19.673 -0.037 (0) Ca[14C]O2[18O] 3.808e-021 3.815e-021 -20.419 -20.419 0.001 (0) H[14C][18O]2O- 2.188e-021 2.002e-021 -20.660 -20.699 -0.039 (0) H[14C][18O]O[18O]- 2.188e-021 2.002e-021 -20.660 -20.699 -0.039 (0) H[14C]O[18O]2- 2.188e-021 2.002e-021 -20.660 -20.699 -0.039 (0) [14C]O2[18O]-2 1.954e-021 1.369e-021 -20.709 -20.864 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 7.553e-018 O[18O] 7.538e-018 7.550e-018 -17.123 -17.122 0.001 (0) [18O]2 7.519e-021 7.532e-021 -20.124 -20.123 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -120.42 -123.28 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.84 -21.34 -1.50 [14C][18O]2 [14C]H4(g) -131.41 -134.27 -2.86 [14C]H4 [14C]O2(g) -14.47 -15.94 -1.47 [14C]O2 [14C]O[18O](g) -16.85 -18.64 -1.79 [14C]O[18O] [18O]2(g) -17.83 -20.12 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.00 -12.85 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.15 -7.45 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.94 -4.75 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.84 -10.15 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -118.47 -121.33 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -35.68 -38.83 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.83 -14.72 -2.89 O2 O[18O](g) -14.53 -17.42 -2.89 O[18O] Reaction step 64. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 64 3.2000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 2.96e-002 Calcite 2.91e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.79e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 3.67e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.51e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.25e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.00e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 4.11e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.81e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.36e-015 9.52e-018 1.14e-013 Ca[14C]O2[18O](s) 2.07e-017 5.86e-020 7.00e-016 Ca[14C]O[18O]2(s) 4.25e-020 1.20e-022 1.44e-018 Ca[14C][18O]3(s) 2.91e-023 8.24e-026 9.83e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9873 permil R(13C) 1.11418e-002 -3.4383 permil R(14C) 1.14862e-013 9.7681 pmc R(18O) H2O(l) 1.99520e-003 -4.9889 permil R(18O) OH- 1.92123e-003 -41.876 permil R(18O) H3O+ 2.04133e-003 18.019 permil R(18O) O2(aq) 1.99520e-003 -4.9889 permil R(13C) CO2(aq) 1.10620e-002 -10.57 permil R(14C) CO2(aq) 1.13222e-013 9.6287 pmc R(18O) CO2(aq) 2.07916e-003 36.885 permil R(18O) HCO3- 1.99520e-003 -4.9889 permil R(13C) HCO3- 1.11583e-002 -1.9623 permil R(14C) HCO3- 1.15201e-013 9.7969 pmc R(18O) CO3-2 1.99520e-003 -4.9889 permil R(13C) CO3-2 1.11422e-002 -3.3946 permil R(14C) CO3-2 1.14870e-013 9.7688 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.11804e-002 0.014461 permil R(14C) Calcite 1.15658e-013 9.8358 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2405e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.9944e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6519e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.507e-005 6.488e-005 [14C] 6.708e-016 6.688e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 10.955 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.779e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.149 -122.148 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.843e-039 H2 9.214e-040 9.229e-040 -39.036 -39.035 0.001 (0) O(0) 9.772e-015 O2 4.867e-015 4.875e-015 -14.313 -14.312 0.001 (0) O[18O] 1.942e-017 1.945e-017 -16.712 -16.711 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.105 -124.105 0.001 (0) [13C](4) 6.507e-005 H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.095 -135.095 0.001 (0) [14C](4) 6.708e-016 H[14C]O3- 5.418e-016 4.957e-016 -15.266 -15.305 -0.039 (0) [14C]O2 1.127e-016 1.129e-016 -15.948 -15.947 0.001 (0) CaH[14C]O3+ 1.144e-017 1.050e-017 -16.941 -16.979 -0.037 (0) H[14C][18O]O2- 1.081e-018 9.891e-019 -17.966 -18.005 -0.039 (0) H[14C]O[18O]O- 1.081e-018 9.891e-019 -17.966 -18.005 -0.039 (0) H[14C]O2[18O]- 1.081e-018 9.891e-019 -17.966 -18.005 -0.039 (0) Ca[14C]O3 6.273e-019 6.283e-019 -18.203 -18.202 0.001 (0) [14C]O[18O] 4.688e-019 4.696e-019 -18.329 -18.328 0.001 (0) [14C]O3-2 3.218e-019 2.254e-019 -18.492 -18.647 -0.155 (0) CaH[14C]O2[18O]+ 2.283e-020 2.094e-020 -19.642 -19.679 -0.037 (0) CaH[14C][18O]O2+ 2.283e-020 2.094e-020 -19.642 -19.679 -0.037 (0) CaH[14C]O[18O]O+ 2.283e-020 2.094e-020 -19.642 -19.679 -0.037 (0) Ca[14C]O2[18O] 3.755e-021 3.761e-021 -20.425 -20.425 0.001 (0) H[14C][18O]O[18O]- 2.157e-021 1.973e-021 -20.666 -20.705 -0.039 (0) H[14C]O[18O]2- 2.157e-021 1.973e-021 -20.666 -20.705 -0.039 (0) H[14C][18O]2O- 2.157e-021 1.973e-021 -20.666 -20.705 -0.039 (0) [14C]O2[18O]-2 1.926e-021 1.349e-021 -20.715 -20.870 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.946e-017 O[18O] 1.942e-017 1.945e-017 -16.712 -16.711 0.001 (0) [18O]2 1.937e-020 1.940e-020 -19.713 -19.712 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -121.24 -124.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.84 -21.35 -1.50 [14C][18O]2 [14C]H4(g) -132.23 -135.09 -2.86 [14C]H4 [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 [14C]O[18O](g) -16.86 -18.65 -1.79 [14C]O[18O] [18O]2(g) -17.42 -19.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.01 -12.85 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.15 -7.45 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.94 -4.75 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.84 -10.15 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -119.29 -122.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -35.88 -39.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.42 -14.31 -2.89 O2 O[18O](g) -14.12 -17.01 -2.89 O[18O] Reaction step 65. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 65 3.2500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.01e-002 Calcite 2.95e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.82e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 3.73e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.55e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.30e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.03e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 4.17e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.86e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.37e-015 9.26e-018 1.12e-013 Ca[14C]O2[18O](s) 2.07e-017 5.70e-020 6.90e-016 Ca[14C]O[18O]2(s) 4.26e-020 1.17e-022 1.42e-018 Ca[14C][18O]3(s) 2.91e-023 8.01e-026 9.69e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9872 permil R(13C) 1.11421e-002 -3.4097 permil R(14C) 1.13262e-013 9.632 pmc R(18O) H2O(l) 1.99520e-003 -4.9887 permil R(18O) OH- 1.92123e-003 -41.876 permil R(18O) H3O+ 2.04133e-003 18.019 permil R(18O) O2(aq) 1.99520e-003 -4.9887 permil R(13C) CO2(aq) 1.10623e-002 -10.542 permil R(14C) CO2(aq) 1.11646e-013 9.4946 pmc R(18O) CO2(aq) 2.07916e-003 36.885 permil R(18O) HCO3- 1.99520e-003 -4.9887 permil R(13C) HCO3- 1.11586e-002 -1.9337 permil R(14C) HCO3- 1.13597e-013 9.6605 pmc R(18O) CO3-2 1.99520e-003 -4.9887 permil R(13C) CO3-2 1.11426e-002 -3.366 permil R(14C) CO3-2 1.13271e-013 9.6328 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.11807e-002 0.043097 permil R(14C) Calcite 1.14047e-013 9.6988 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2612e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6469e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.507e-005 6.488e-005 [14C] 6.614e-016 6.595e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 8.903 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.789e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -105.734 -105.733 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-008 6.095e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 2.340e-035 H2 1.170e-035 1.172e-035 -34.932 -34.931 0.001 (0) O(0) 6.060e-023 O2 3.018e-023 3.023e-023 -22.520 -22.520 0.001 (0) O[18O] 1.204e-025 1.206e-025 -24.919 -24.919 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -107.690 -107.690 0.001 (0) [13C](4) 6.507e-005 H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-008 6.095e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -118.686 -118.686 0.001 (0) [14C](4) 6.614e-016 H[14C]O3- 5.343e-016 4.888e-016 -15.272 -15.311 -0.039 (0) [14C]O2 1.112e-016 1.114e-016 -15.954 -15.953 0.001 (0) CaH[14C]O3+ 1.128e-017 1.035e-017 -16.948 -16.985 -0.037 (0) H[14C][18O]O2- 1.066e-018 9.753e-019 -17.972 -18.011 -0.039 (0) H[14C]O[18O]O- 1.066e-018 9.753e-019 -17.972 -18.011 -0.039 (0) H[14C]O2[18O]- 1.066e-018 9.753e-019 -17.972 -18.011 -0.039 (0) Ca[14C]O3 6.185e-019 6.195e-019 -18.209 -18.208 0.001 (0) [14C]O[18O] 4.623e-019 4.631e-019 -18.335 -18.334 0.001 (0) [14C]O3-2 3.173e-019 2.223e-019 -18.499 -18.653 -0.155 (0) CaH[14C]O2[18O]+ 2.251e-020 2.065e-020 -19.648 -19.685 -0.037 (0) CaH[14C][18O]O2+ 2.251e-020 2.065e-020 -19.648 -19.685 -0.037 (0) CaH[14C]O[18O]O+ 2.251e-020 2.065e-020 -19.648 -19.685 -0.037 (0) Ca[14C]O2[18O] 3.702e-021 3.708e-021 -20.432 -20.431 0.001 (0) H[14C]O[18O]2- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) H[14C][18O]2O- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) H[14C][18O]O[18O]- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) [14C]O2[18O]-2 1.899e-021 1.330e-021 -20.721 -20.876 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 1.207e-025 O[18O] 1.204e-025 1.206e-025 -24.919 -24.919 0.001 (0) [18O]2 1.201e-028 1.203e-028 -27.920 -27.920 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -104.83 -107.69 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 [14C]H4(g) -115.83 -118.69 -2.86 [14C]H4 [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] [18O]2(g) -25.63 -27.92 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -102.87 -105.73 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -31.78 -34.93 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -19.63 -22.52 -2.89 O2 O[18O](g) -22.33 -25.22 -2.89 O[18O] Reaction step 66. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 66 3.3000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.06e-002 Calcite 3.00e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.85e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 3.80e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.60e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.36e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.07e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 4.24e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.90e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.38e-015 9.00e-018 1.11e-013 Ca[14C]O2[18O](s) 2.08e-017 5.54e-020 6.81e-016 Ca[14C]O[18O]2(s) 4.27e-020 1.14e-022 1.40e-018 Ca[14C][18O]3(s) 2.92e-023 7.79e-026 9.56e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9871 permil R(13C) 1.11424e-002 -3.382 permil R(14C) 1.11706e-013 9.4998 pmc R(18O) H2O(l) 1.99520e-003 -4.9886 permil R(18O) OH- 1.92123e-003 -41.876 permil R(18O) H3O+ 2.04133e-003 18.019 permil R(13C) CO2(aq) 1.10626e-002 -10.514 permil R(14C) CO2(aq) 1.10112e-013 9.3642 pmc R(18O) CO2(aq) 2.07916e-003 36.886 permil R(18O) HCO3- 1.99520e-003 -4.9886 permil R(13C) HCO3- 1.11589e-002 -1.9059 permil R(14C) HCO3- 1.12036e-013 9.5278 pmc R(18O) CO3-2 1.99520e-003 -4.9886 permil R(13C) CO3-2 1.11429e-002 -3.3383 permil R(14C) CO3-2 1.11715e-013 9.5005 pmc R(13C) CH4(aq) 1.10626e-002 -10.514 permil R(14C) CH4(aq) 1.10112e-013 9.3642 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.11810e-002 0.070946 permil R(14C) Calcite 1.12481e-013 9.5656 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5046e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 1.5321e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.507e-005 6.488e-005 [14C] 6.524e-016 6.505e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.282 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.817e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 5.585e-025 CH4 5.585e-025 5.594e-025 -24.253 -24.252 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 5.489e-015 H2 2.745e-015 2.749e-015 -14.562 -14.561 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -63.261 -63.260 0.001 (0) O[18O] 0.000e+000 0.000e+000 -65.660 -65.659 0.001 (0) [13C](-4) 6.179e-027 [13C]H4 6.179e-027 6.189e-027 -26.209 -26.208 0.001 (0) [13C](4) 6.507e-005 H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 6.150e-038 [14C]H4 6.150e-038 6.160e-038 -37.211 -37.210 0.001 (0) [14C](4) 6.524e-016 H[14C]O3- 5.270e-016 4.821e-016 -15.278 -15.317 -0.039 (0) [14C]O2 1.097e-016 1.098e-016 -15.960 -15.959 0.001 (0) CaH[14C]O3+ 1.113e-017 1.021e-017 -16.954 -16.991 -0.037 (0) H[14C][18O]O2- 1.051e-018 9.619e-019 -17.978 -18.017 -0.039 (0) H[14C]O[18O]O- 1.051e-018 9.619e-019 -17.978 -18.017 -0.039 (0) H[14C]O2[18O]- 1.051e-018 9.619e-019 -17.978 -18.017 -0.039 (0) Ca[14C]O3 6.100e-019 6.110e-019 -18.215 -18.214 0.001 (0) [14C]O[18O] 4.560e-019 4.567e-019 -18.341 -18.340 0.001 (0) [14C]O3-2 3.129e-019 2.192e-019 -18.505 -18.659 -0.155 (0) CaH[14C]O2[18O]+ 2.220e-020 2.037e-020 -19.654 -19.691 -0.037 (0) CaH[14C][18O]O2+ 2.220e-020 2.037e-020 -19.654 -19.691 -0.037 (0) CaH[14C]O[18O]O+ 2.220e-020 2.037e-020 -19.654 -19.691 -0.037 (0) Ca[14C]O2[18O] 3.651e-021 3.657e-021 -20.438 -20.437 0.001 (0) H[14C][18O]2O- 2.098e-021 1.919e-021 -20.678 -20.717 -0.039 (0) H[14C][18O]O[18O]- 2.098e-021 1.919e-021 -20.678 -20.717 -0.039 (0) H[14C]O[18O]2- 2.098e-021 1.919e-021 -20.678 -20.717 -0.039 (0) [14C]O2[18O]-2 1.873e-021 1.312e-021 -20.727 -20.882 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -65.660 -65.659 0.001 (0) [18O]2 0.000e+000 0.000e+000 -68.661 -68.660 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -23.35 -26.21 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.86 -21.36 -1.50 [14C][18O]2 [14C]H4(g) -34.35 -37.21 -2.86 [14C]H4 [14C]O2(g) -14.49 -15.96 -1.47 [14C]O2 [14C]O[18O](g) -16.87 -18.66 -1.79 [14C]O[18O] [18O]2(g) -66.37 -68.66 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.02 -12.86 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.17 -7.46 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.96 -4.76 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -21.39 -24.25 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -11.41 -14.56 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -60.37 -63.26 -2.89 O2 O[18O](g) -63.07 -65.96 -2.89 O[18O] Reaction step 67. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 67 3.3500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.11e-002 Calcite 3.05e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.88e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 3.86e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.64e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.41e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.10e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 4.31e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 2.95e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.39e-015 8.76e-018 1.09e-013 Ca[14C]O2[18O](s) 2.09e-017 5.39e-020 6.72e-016 Ca[14C]O[18O]2(s) 4.28e-020 1.11e-022 1.38e-018 Ca[14C][18O]3(s) 2.93e-023 7.58e-026 9.43e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9869 permil R(13C) 1.11427e-002 -3.355 permil R(14C) 1.10193e-013 9.371 pmc R(18O) H2O(l) 1.99520e-003 -4.9885 permil R(18O) OH- 1.92123e-003 -41.876 permil R(18O) H3O+ 2.04133e-003 18.019 permil R(13C) CO2(aq) 1.10629e-002 -10.488 permil R(14C) CO2(aq) 1.08620e-013 9.2373 pmc R(18O) CO2(aq) 2.07916e-003 36.886 permil R(18O) HCO3- 1.99520e-003 -4.9885 permil R(13C) HCO3- 1.11592e-002 -1.8789 permil R(14C) HCO3- 1.10518e-013 9.3987 pmc R(18O) CO3-2 1.99520e-003 -4.9885 permil R(13C) CO3-2 1.11432e-002 -3.3113 permil R(14C) CO3-2 1.10201e-013 9.3718 pmc R(13C) CH4(aq) 1.10629e-002 -10.488 permil R(14C) CH4(aq) 1.08620e-013 9.2373 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.11813e-002 0.098041 permil R(14C) Calcite 1.10957e-013 9.436 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6724e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 7.7716e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -4.2188e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.507e-005 6.488e-005 [14C] 6.435e-016 6.416e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.675 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.826e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 7 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 7.744e-022 CH4 7.744e-022 7.757e-022 -21.111 -21.110 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.350e-014 H2 1.675e-014 1.678e-014 -13.776 -13.775 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -64.832 -64.831 0.001 (0) O[18O] 0.000e+000 0.000e+000 -67.231 -67.230 0.001 (0) [13C](-4) 8.567e-024 [13C]H4 8.567e-024 8.581e-024 -23.067 -23.066 0.001 (0) [13C](4) 6.507e-005 H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 8.412e-035 [14C]H4 8.412e-035 8.426e-035 -34.075 -34.074 0.001 (0) [14C](4) 6.435e-016 H[14C]O3- 5.198e-016 4.756e-016 -15.284 -15.323 -0.039 (0) [14C]O2 1.082e-016 1.083e-016 -15.966 -15.965 0.001 (0) CaH[14C]O3+ 1.098e-017 1.007e-017 -16.960 -16.997 -0.037 (0) H[14C][18O]O2- 1.037e-018 9.489e-019 -17.984 -18.023 -0.039 (0) H[14C]O[18O]O- 1.037e-018 9.489e-019 -17.984 -18.023 -0.039 (0) H[14C]O2[18O]- 1.037e-018 9.489e-019 -17.984 -18.023 -0.039 (0) Ca[14C]O3 6.018e-019 6.028e-019 -18.221 -18.220 0.001 (0) [14C]O[18O] 4.498e-019 4.505e-019 -18.347 -18.346 0.001 (0) [14C]O3-2 3.087e-019 2.163e-019 -18.510 -18.665 -0.155 (0) CaH[14C]O2[18O]+ 2.190e-020 2.009e-020 -19.660 -19.697 -0.037 (0) CaH[14C][18O]O2+ 2.190e-020 2.009e-020 -19.660 -19.697 -0.037 (0) CaH[14C]O[18O]O+ 2.190e-020 2.009e-020 -19.660 -19.697 -0.037 (0) Ca[14C]O2[18O] 3.602e-021 3.608e-021 -20.443 -20.443 0.001 (0) H[14C][18O]O[18O]- 2.069e-021 1.893e-021 -20.684 -20.723 -0.039 (0) H[14C]O[18O]2- 2.069e-021 1.893e-021 -20.684 -20.723 -0.039 (0) H[14C][18O]2O- 2.069e-021 1.893e-021 -20.684 -20.723 -0.039 (0) [14C]O2[18O]-2 1.848e-021 1.294e-021 -20.733 -20.888 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.231 -67.230 0.001 (0) [18O]2 0.000e+000 0.000e+000 -70.232 -70.231 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -20.21 -23.07 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.86 -21.37 -1.50 [14C][18O]2 [14C]H4(g) -31.21 -34.07 -2.86 [14C]H4 [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] [18O]2(g) -67.94 -70.23 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.03 -12.87 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.17 -7.47 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.96 -4.77 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.86 -10.17 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -18.25 -21.11 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.63 -13.78 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -61.94 -64.83 -2.89 O2 O[18O](g) -64.64 -67.53 -2.89 O[18O] Reaction step 68. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 68 3.4000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.16e-002 Calcite 3.10e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.91e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 3.92e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.68e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.47e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.14e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 4.38e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.00e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.40e-015 8.52e-018 1.08e-013 Ca[14C]O2[18O](s) 2.09e-017 5.25e-020 6.63e-016 Ca[14C]O[18O]2(s) 4.29e-020 1.08e-022 1.36e-018 Ca[14C][18O]3(s) 2.94e-023 7.37e-026 9.31e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9868 permil R(13C) 1.11430e-002 -3.3287 permil R(14C) 1.08720e-013 9.2458 pmc R(18O) H2O(l) 1.99520e-003 -4.9883 permil R(18O) OH- 1.92123e-003 -41.876 permil R(18O) H3O+ 2.04133e-003 18.02 permil R(13C) CO2(aq) 1.10632e-002 -10.461 permil R(14C) CO2(aq) 1.07168e-013 9.1138 pmc R(18O) CO2(aq) 2.07916e-003 36.886 permil R(18O) HCO3- 1.99520e-003 -4.9883 permil R(13C) HCO3- 1.11595e-002 -1.8526 permil R(14C) HCO3- 1.09041e-013 9.2731 pmc R(18O) CO3-2 1.99520e-003 -4.9883 permil R(13C) CO3-2 1.11435e-002 -3.285 permil R(14C) CO3-2 1.08728e-013 9.2465 pmc R(13C) CH4(aq) 1.10632e-002 -10.461 permil R(14C) CH4(aq) 1.07168e-013 9.1138 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.11816e-002 0.12441 permil R(14C) Calcite 1.09473e-013 9.3099 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6471e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -1.7097e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 -1.521e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.507e-005 6.488e-005 [14C] 6.349e-016 6.331e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.823 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.217e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 6 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.191e-020 CH4 1.191e-020 1.193e-020 -19.924 -19.923 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.634e-014 H2 3.317e-014 3.322e-014 -13.479 -13.479 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.425 -65.425 0.001 (0) O[18O] 0.000e+000 0.000e+000 -67.824 -67.824 0.001 (0) [13C](-4) 1.318e-022 [13C]H4 1.318e-022 1.320e-022 -21.880 -21.879 0.001 (0) [13C](4) 6.507e-005 H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 1.277e-033 [14C]H4 1.277e-033 1.279e-033 -32.894 -32.893 0.001 (0) [14C](4) 6.349e-016 H[14C]O3- 5.129e-016 4.692e-016 -15.290 -15.329 -0.039 (0) [14C]O2 1.067e-016 1.069e-016 -15.972 -15.971 0.001 (0) CaH[14C]O3+ 1.083e-017 9.935e-018 -16.965 -17.003 -0.037 (0) H[14C][18O]O2- 1.023e-018 9.362e-019 -17.990 -18.029 -0.039 (0) H[14C]O[18O]O- 1.023e-018 9.362e-019 -17.990 -18.029 -0.039 (0) H[14C]O2[18O]- 1.023e-018 9.362e-019 -17.990 -18.029 -0.039 (0) Ca[14C]O3 5.937e-019 5.947e-019 -18.226 -18.226 0.001 (0) [14C]O[18O] 4.438e-019 4.445e-019 -18.353 -18.352 0.001 (0) [14C]O3-2 3.046e-019 2.134e-019 -18.516 -18.671 -0.155 (0) CaH[14C]O2[18O]+ 2.161e-020 1.982e-020 -19.665 -19.703 -0.037 (0) CaH[14C][18O]O2+ 2.161e-020 1.982e-020 -19.665 -19.703 -0.037 (0) CaH[14C]O[18O]O+ 2.161e-020 1.982e-020 -19.665 -19.703 -0.037 (0) Ca[14C]O2[18O] 3.554e-021 3.560e-021 -20.449 -20.449 0.001 (0) H[14C]O[18O]2- 2.042e-021 1.868e-021 -20.690 -20.729 -0.039 (0) H[14C][18O]2O- 2.042e-021 1.868e-021 -20.690 -20.729 -0.039 (0) H[14C][18O]O[18O]- 2.042e-021 1.868e-021 -20.690 -20.729 -0.039 (0) [14C]O2[18O]-2 1.823e-021 1.277e-021 -20.739 -20.894 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.824 -67.824 0.001 (0) [18O]2 0.000e+000 0.000e+000 -70.825 -70.825 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -19.02 -21.88 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.87 -21.37 -1.50 [14C][18O]2 [14C]H4(g) -30.03 -32.89 -2.86 [14C]H4 [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] [18O]2(g) -68.53 -70.82 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.03 -12.88 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.18 -7.48 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.97 -4.78 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.87 -10.18 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -17.06 -19.92 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.33 -13.48 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.53 -65.42 -2.89 O2 O[18O](g) -65.23 -68.12 -2.89 O[18O] Reaction step 69. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 69 3.4500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.21e-002 Calcite 3.15e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.94e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 3.98e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.72e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.52e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.17e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 4.45e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.05e-012 4.76e-014 9.50e-011 Ca[14C]O3(s) 3.40e-015 8.30e-018 1.06e-013 Ca[14C]O2[18O](s) 2.10e-017 5.11e-020 6.54e-016 Ca[14C]O[18O]2(s) 4.30e-020 1.05e-022 1.34e-018 Ca[14C][18O]3(s) 2.94e-023 7.18e-026 9.18e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9867 permil R(13C) 1.11433e-002 -3.3031 permil R(14C) 1.07286e-013 9.1238 pmc R(18O) H2O(l) 1.99520e-003 -4.9882 permil R(18O) OH- 1.92123e-003 -41.876 permil R(18O) H3O+ 2.04133e-003 18.02 permil R(13C) CO2(aq) 1.10635e-002 -10.436 permil R(14C) CO2(aq) 1.05755e-013 8.9936 pmc R(18O) CO2(aq) 2.07916e-003 36.886 permil R(18O) HCO3- 1.99520e-003 -4.9882 permil R(13C) HCO3- 1.11598e-002 -1.8269 permil R(14C) HCO3- 1.07603e-013 9.1508 pmc R(18O) CO3-2 1.99520e-003 -4.9882 permil R(13C) CO3-2 1.11438e-002 -3.2594 permil R(14C) CO3-2 1.07294e-013 9.1245 pmc R(13C) CH4(aq) 1.10635e-002 -10.436 permil R(14C) CH4(aq) 1.05755e-013 8.9936 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.11819e-002 0.15009 permil R(14C) Calcite 1.08029e-013 9.187 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.715e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 0 0 Alpha 14C CH4(aq)/CO2(aq) 1 5.7732e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.508e-005 6.489e-005 [14C] 6.265e-016 6.247e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.921 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.218e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 8 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 7.164e-020 CH4 7.164e-020 7.176e-020 -19.145 -19.144 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.039e-013 H2 5.194e-014 5.203e-014 -13.284 -13.284 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.815 -65.814 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.214 -68.213 0.001 (0) [13C](-4) 7.926e-022 [13C]H4 7.926e-022 7.939e-022 -21.101 -21.100 0.001 (0) [13C](4) 6.508e-005 H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 7.576e-033 [14C]H4 7.576e-033 7.588e-033 -32.121 -32.120 0.001 (0) [14C](4) 6.265e-016 H[14C]O3- 5.061e-016 4.630e-016 -15.296 -15.334 -0.039 (0) [14C]O2 1.053e-016 1.055e-016 -15.978 -15.977 0.001 (0) CaH[14C]O3+ 1.069e-017 9.804e-018 -16.971 -17.009 -0.037 (0) H[14C][18O]O2- 1.010e-018 9.238e-019 -17.996 -18.034 -0.039 (0) H[14C]O[18O]O- 1.010e-018 9.238e-019 -17.996 -18.034 -0.039 (0) H[14C]O2[18O]- 1.010e-018 9.238e-019 -17.996 -18.034 -0.039 (0) Ca[14C]O3 5.859e-019 5.869e-019 -18.232 -18.231 0.001 (0) [14C]O[18O] 4.379e-019 4.386e-019 -18.359 -18.358 0.001 (0) [14C]O3-2 3.006e-019 2.106e-019 -18.522 -18.677 -0.155 (0) CaH[14C]O2[18O]+ 2.132e-020 1.956e-020 -19.671 -19.709 -0.037 (0) CaH[14C][18O]O2+ 2.132e-020 1.956e-020 -19.671 -19.709 -0.037 (0) CaH[14C]O[18O]O+ 2.132e-020 1.956e-020 -19.671 -19.709 -0.037 (0) Ca[14C]O2[18O] 3.507e-021 3.513e-021 -20.455 -20.454 0.001 (0) H[14C][18O]2O- 2.015e-021 1.843e-021 -20.696 -20.734 -0.039 (0) H[14C][18O]O[18O]- 2.015e-021 1.843e-021 -20.696 -20.734 -0.039 (0) H[14C]O[18O]2- 2.015e-021 1.843e-021 -20.696 -20.734 -0.039 (0) [14C]O2[18O]-2 1.799e-021 1.260e-021 -20.745 -20.900 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.214 -68.213 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.215 -71.214 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -18.24 -21.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.87 -21.38 -1.50 [14C][18O]2 [14C]H4(g) -29.26 -32.12 -2.86 [14C]H4 [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 [14C]O[18O](g) -16.89 -18.68 -1.79 [14C]O[18O] [18O]2(g) -68.92 -71.21 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.04 -12.88 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.18 -7.48 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.97 -4.78 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.87 -10.18 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -16.28 -19.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.13 -13.28 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.92 -65.81 -2.89 O2 O[18O](g) -65.62 -68.51 -2.89 O[18O] Reaction step 70. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 70 3.5000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.26e-002 Calcite 3.20e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 1.97e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 4.04e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.77e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.58e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.20e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 4.52e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.09e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.41e-015 8.08e-018 1.05e-013 Ca[14C]O2[18O](s) 2.10e-017 4.98e-020 6.45e-016 Ca[14C]O[18O]2(s) 4.31e-020 1.02e-022 1.32e-018 Ca[14C][18O]3(s) 2.95e-023 6.99e-026 9.06e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9865 permil R(13C) 1.11435e-002 -3.2782 permil R(14C) 1.05889e-013 9.005 pmc R(18O) H2O(l) 1.99520e-003 -4.988 permil R(18O) OH- 1.92123e-003 -41.875 permil R(18O) H3O+ 2.04133e-003 18.02 permil R(13C) CO2(aq) 1.10638e-002 -10.411 permil R(14C) CO2(aq) 1.04378e-013 8.8765 pmc R(18O) CO2(aq) 2.07916e-003 36.886 permil R(18O) HCO3- 1.99520e-003 -4.988 permil R(13C) HCO3- 1.11601e-002 -1.802 permil R(14C) HCO3- 1.06202e-013 9.0316 pmc R(18O) CO3-2 1.99520e-003 -4.988 permil R(13C) CO3-2 1.11440e-002 -3.2345 permil R(14C) CO3-2 1.05897e-013 9.0057 pmc R(13C) CH4(aq) 1.10638e-002 -10.411 permil R(14C) CH4(aq) 1.04378e-013 8.8765 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.11822e-002 0.1751 permil R(14C) Calcite 1.06623e-013 9.0674 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6416e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.508e-005 6.489e-005 [14C] 6.184e-016 6.166e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.845 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.218e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.781e-020 CH4 1.781e-020 1.784e-020 -19.749 -19.749 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 7.335e-014 H2 3.668e-014 3.674e-014 -13.436 -13.435 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.513 -65.512 0.001 (0) O[18O] 0.000e+000 0.000e+000 -67.912 -67.911 0.001 (0) [13C](-4) 1.970e-022 [13C]H4 1.970e-022 1.974e-022 -21.705 -21.705 0.001 (0) [13C](4) 6.508e-005 H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) [14C](-4) 1.859e-033 [14C]H4 1.859e-033 1.862e-033 -32.731 -32.730 0.001 (0) [14C](4) 6.184e-016 H[14C]O3- 4.995e-016 4.570e-016 -15.301 -15.340 -0.039 (0) [14C]O2 1.039e-016 1.041e-016 -15.983 -15.983 0.001 (0) CaH[14C]O3+ 1.055e-017 9.676e-018 -16.977 -17.014 -0.037 (0) H[14C][18O]O2- 9.966e-019 9.118e-019 -18.001 -18.040 -0.039 (0) H[14C]O[18O]O- 9.966e-019 9.118e-019 -18.001 -18.040 -0.039 (0) H[14C]O2[18O]- 9.966e-019 9.118e-019 -18.001 -18.040 -0.039 (0) Ca[14C]O3 5.783e-019 5.792e-019 -18.238 -18.237 0.001 (0) [14C]O[18O] 4.322e-019 4.329e-019 -18.364 -18.364 0.001 (0) [14C]O3-2 2.966e-019 2.078e-019 -18.528 -18.682 -0.155 (0) CaH[14C]O2[18O]+ 2.105e-020 1.931e-020 -19.677 -19.714 -0.037 (0) CaH[14C][18O]O2+ 2.105e-020 1.931e-020 -19.677 -19.714 -0.037 (0) CaH[14C]O[18O]O+ 2.105e-020 1.931e-020 -19.677 -19.714 -0.037 (0) Ca[14C]O2[18O] 3.461e-021 3.467e-021 -20.461 -20.460 0.001 (0) H[14C][18O]O[18O]- 1.989e-021 1.819e-021 -20.701 -20.740 -0.039 (0) H[14C]O[18O]2- 1.989e-021 1.819e-021 -20.701 -20.740 -0.039 (0) H[14C][18O]2O- 1.989e-021 1.819e-021 -20.701 -20.740 -0.039 (0) [14C]O2[18O]-2 1.776e-021 1.244e-021 -20.751 -20.905 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.912 -67.911 0.001 (0) [18O]2 0.000e+000 0.000e+000 -70.913 -70.912 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -18.84 -21.70 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.88 -21.38 -1.50 [14C][18O]2 [14C]H4(g) -29.87 -32.73 -2.86 [14C]H4 [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 [14C]O[18O](g) -16.90 -18.68 -1.79 [14C]O[18O] [18O]2(g) -68.62 -70.91 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.04 -12.89 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.19 -7.49 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.98 -4.79 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -16.89 -19.75 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.28 -13.43 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.62 -65.51 -2.89 O2 O[18O](g) -65.32 -68.21 -2.89 O[18O] Reaction step 71. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 71 3.5500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.31e-002 Calcite 3.25e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.00e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 4.11e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.81e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.63e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.24e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 4.59e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.14e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.42e-015 7.88e-018 1.03e-013 Ca[14C]O2[18O](s) 2.11e-017 4.85e-020 6.37e-016 Ca[14C]O[18O]2(s) 4.32e-020 9.96e-023 1.31e-018 Ca[14C][18O]3(s) 2.96e-023 6.81e-026 8.95e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9864 permil R(13C) 1.11438e-002 -3.2539 permil R(14C) 1.04528e-013 8.8893 pmc R(18O) H2O(l) 1.99520e-003 -4.9879 permil R(18O) OH- 1.92123e-003 -41.875 permil R(18O) H3O+ 2.04133e-003 18.02 permil R(13C) CO2(aq) 1.10641e-002 -10.387 permil R(14C) CO2(aq) 1.03036e-013 8.7624 pmc R(18O) CO2(aq) 2.07916e-003 36.886 permil R(18O) HCO3- 1.99520e-003 -4.9879 permil R(13C) HCO3- 1.11603e-002 -1.7777 permil R(14C) HCO3- 1.04837e-013 8.9156 pmc R(18O) CO3-2 1.99520e-003 -4.9879 permil R(13C) CO3-2 1.11443e-002 -3.2102 permil R(14C) CO3-2 1.04536e-013 8.89 pmc R(13C) CH4(aq) 1.10641e-002 -10.387 permil R(14C) CH4(aq) 1.03036e-013 8.7624 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.11824e-002 0.19946 permil R(14C) Calcite 1.05253e-013 8.9509 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.1062e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6257e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.508e-005 6.489e-005 [14C] 6.104e-016 6.087e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.952 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.220e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 7 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.266e-019 CH4 1.266e-019 1.268e-019 -18.898 -18.897 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.198e-013 H2 5.989e-014 5.998e-014 -13.223 -13.222 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.939 -65.938 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.338 -68.337 0.001 (0) [13C](-4) 1.401e-021 [13C]H4 1.401e-021 1.403e-021 -20.854 -20.853 0.001 (0) [13C](4) 6.508e-005 H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 1.304e-032 [14C]H4 1.304e-032 1.306e-032 -31.885 -31.884 0.001 (0) [14C](4) 6.104e-016 H[14C]O3- 4.931e-016 4.511e-016 -15.307 -15.346 -0.039 (0) [14C]O2 1.026e-016 1.028e-016 -15.989 -15.988 0.001 (0) CaH[14C]O3+ 1.041e-017 9.552e-018 -16.982 -17.020 -0.037 (0) H[14C][18O]O2- 9.838e-019 9.001e-019 -18.007 -18.046 -0.039 (0) H[14C]O[18O]O- 9.838e-019 9.001e-019 -18.007 -18.046 -0.039 (0) H[14C]O2[18O]- 9.838e-019 9.001e-019 -18.007 -18.046 -0.039 (0) Ca[14C]O3 5.708e-019 5.718e-019 -18.243 -18.243 0.001 (0) [14C]O[18O] 4.267e-019 4.274e-019 -18.370 -18.369 0.001 (0) [14C]O3-2 2.928e-019 2.051e-019 -18.533 -18.688 -0.155 (0) CaH[14C]O2[18O]+ 2.078e-020 1.906e-020 -19.682 -19.720 -0.037 (0) CaH[14C][18O]O2+ 2.078e-020 1.906e-020 -19.682 -19.720 -0.037 (0) CaH[14C]O[18O]O+ 2.078e-020 1.906e-020 -19.682 -19.720 -0.037 (0) Ca[14C]O2[18O] 3.417e-021 3.422e-021 -20.466 -20.466 0.001 (0) H[14C]O[18O]2- 1.963e-021 1.796e-021 -20.707 -20.746 -0.039 (0) H[14C][18O]2O- 1.963e-021 1.796e-021 -20.707 -20.746 -0.039 (0) H[14C][18O]O[18O]- 1.963e-021 1.796e-021 -20.707 -20.746 -0.039 (0) [14C]O2[18O]-2 1.753e-021 1.228e-021 -20.756 -20.911 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.338 -68.337 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.339 -71.338 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.99 -20.85 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.88 -21.39 -1.50 [14C][18O]2 [14C]H4(g) -29.02 -31.88 -2.86 [14C]H4 [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] [18O]2(g) -69.05 -71.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.05 -12.89 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.20 -7.49 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.99 -4.79 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -16.04 -18.90 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.07 -13.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.05 -65.94 -2.89 O2 O[18O](g) -65.75 -68.64 -2.89 O[18O] Reaction step 72. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 72 3.6000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.36e-002 Calcite 3.30e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.03e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 4.17e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.85e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.69e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.27e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 4.66e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.19e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.43e-015 7.68e-018 1.02e-013 Ca[14C]O2[18O](s) 2.11e-017 4.73e-020 6.29e-016 Ca[14C]O[18O]2(s) 4.33e-020 9.70e-023 1.29e-018 Ca[14C][18O]3(s) 2.96e-023 6.64e-026 8.83e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9862 permil R(13C) 1.11441e-002 -3.2302 permil R(14C) 1.03202e-013 8.7765 pmc R(18O) H2O(l) 1.99520e-003 -4.9878 permil R(18O) OH- 1.92123e-003 -41.875 permil R(18O) H3O+ 2.04133e-003 18.02 permil R(13C) CO2(aq) 1.10643e-002 -10.364 permil R(14C) CO2(aq) 1.01729e-013 8.6512 pmc R(18O) CO2(aq) 2.07916e-003 36.886 permil R(18O) HCO3- 1.99520e-003 -4.9878 permil R(13C) HCO3- 1.11606e-002 -1.754 permil R(14C) HCO3- 1.03507e-013 8.8024 pmc R(18O) CO3-2 1.99520e-003 -4.9878 permil R(13C) CO3-2 1.11446e-002 -3.1865 permil R(14C) CO3-2 1.03210e-013 8.7772 pmc R(13C) CH4(aq) 1.10643e-002 -10.364 permil R(14C) CH4(aq) 1.01729e-013 8.6512 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.11827e-002 0.22321 permil R(14C) Calcite 1.03917e-013 8.8373 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.483e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 1.2212e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.508e-005 6.489e-005 [14C] 6.027e-016 6.009e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.018 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.223e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 4.255e-019 CH4 4.255e-019 4.262e-019 -18.371 -18.370 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.622e-013 H2 8.109e-014 8.122e-014 -13.091 -13.090 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.202 -66.201 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.601 -68.600 0.001 (0) [13C](-4) 4.708e-021 [13C]H4 4.708e-021 4.716e-021 -20.327 -20.326 0.001 (0) [13C](4) 6.508e-005 H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 4.329e-032 [14C]H4 4.329e-032 4.336e-032 -31.364 -31.363 0.001 (0) [14C](4) 6.027e-016 H[14C]O3- 4.868e-016 4.454e-016 -15.313 -15.351 -0.039 (0) [14C]O2 1.013e-016 1.015e-016 -15.994 -15.994 0.001 (0) CaH[14C]O3+ 1.028e-017 9.431e-018 -16.988 -17.025 -0.037 (0) H[14C][18O]O2- 9.714e-019 8.887e-019 -18.013 -18.051 -0.039 (0) H[14C]O[18O]O- 9.714e-019 8.887e-019 -18.013 -18.051 -0.039 (0) H[14C]O2[18O]- 9.714e-019 8.887e-019 -18.013 -18.051 -0.039 (0) Ca[14C]O3 5.636e-019 5.645e-019 -18.249 -18.248 0.001 (0) [14C]O[18O] 4.212e-019 4.219e-019 -18.375 -18.375 0.001 (0) [14C]O3-2 2.891e-019 2.025e-019 -18.539 -18.693 -0.155 (0) CaH[14C]O2[18O]+ 2.051e-020 1.882e-020 -19.688 -19.725 -0.037 (0) CaH[14C][18O]O2+ 2.051e-020 1.882e-020 -19.688 -19.725 -0.037 (0) CaH[14C]O[18O]O+ 2.051e-020 1.882e-020 -19.688 -19.725 -0.037 (0) Ca[14C]O2[18O] 3.373e-021 3.379e-021 -20.472 -20.471 0.001 (0) H[14C][18O]2O- 1.938e-021 1.773e-021 -20.713 -20.751 -0.039 (0) H[14C][18O]O[18O]- 1.938e-021 1.773e-021 -20.713 -20.751 -0.039 (0) H[14C]O[18O]2- 1.938e-021 1.773e-021 -20.713 -20.751 -0.039 (0) [14C]O2[18O]-2 1.730e-021 1.212e-021 -20.762 -20.916 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.601 -68.600 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.602 -71.601 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.47 -20.33 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 [14C]H4(g) -28.50 -31.36 -2.86 [14C]H4 [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 [14C]O[18O](g) -16.91 -18.69 -1.79 [14C]O[18O] [18O]2(g) -69.31 -71.60 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.05 -12.90 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.20 -7.50 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.99 -4.80 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.89 -10.20 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -15.51 -18.37 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.94 -13.09 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.31 -66.20 -2.89 O2 O[18O](g) -66.01 -68.90 -2.89 O[18O] Reaction step 73. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 73 3.6500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.41e-002 Calcite 3.35e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.06e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 4.23e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.89e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.74e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.31e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 4.73e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.24e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.43e-015 7.48e-018 1.01e-013 Ca[14C]O2[18O](s) 2.12e-017 4.61e-020 6.21e-016 Ca[14C]O[18O]2(s) 4.34e-020 9.46e-023 1.27e-018 Ca[14C][18O]3(s) 2.97e-023 6.47e-026 8.72e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9861 permil R(13C) 1.11443e-002 -3.2072 permil R(14C) 1.01909e-013 8.6665 pmc R(18O) H2O(l) 1.99520e-003 -4.9876 permil R(18O) OH- 1.92123e-003 -41.875 permil R(18O) H3O+ 2.04133e-003 18.02 permil R(13C) CO2(aq) 1.10646e-002 -10.341 permil R(14C) CO2(aq) 1.00454e-013 8.5428 pmc R(18O) CO2(aq) 2.07916e-003 36.887 permil R(18O) HCO3- 1.99520e-003 -4.9876 permil R(13C) HCO3- 1.11608e-002 -1.7309 permil R(14C) HCO3- 1.02210e-013 8.6921 pmc R(18O) CO3-2 1.99520e-003 -4.9876 permil R(13C) CO3-2 1.11448e-002 -3.1635 permil R(14C) CO3-2 1.01917e-013 8.6672 pmc R(13C) CH4(aq) 1.10646e-002 -10.341 permil R(14C) CH4(aq) 1.00454e-013 8.5428 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.11830e-002 0.24636 permil R(14C) Calcite 1.02615e-013 8.7266 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.58e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 1.4433e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.508e-005 6.489e-005 [14C] 5.951e-016 5.934e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.993 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.224e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 2.687e-019 CH4 2.687e-019 2.691e-019 -18.571 -18.570 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.446e-013 H2 7.228e-014 7.240e-014 -13.141 -13.140 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.102 -66.101 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.501 -68.500 0.001 (0) [13C](-4) 2.973e-021 [13C]H4 2.973e-021 2.978e-021 -20.527 -20.526 0.001 (0) [13C](4) 6.508e-005 H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 2.699e-032 [14C]H4 2.699e-032 2.704e-032 -31.569 -31.568 0.001 (0) [14C](4) 5.951e-016 H[14C]O3- 4.807e-016 4.398e-016 -15.318 -15.357 -0.039 (0) [14C]O2 1.000e-016 1.002e-016 -16.000 -15.999 0.001 (0) CaH[14C]O3+ 1.015e-017 9.313e-018 -16.993 -17.031 -0.037 (0) H[14C][18O]O2- 9.592e-019 8.775e-019 -18.018 -18.057 -0.039 (0) H[14C]O[18O]O- 9.592e-019 8.775e-019 -18.018 -18.057 -0.039 (0) H[14C]O2[18O]- 9.592e-019 8.775e-019 -18.018 -18.057 -0.039 (0) Ca[14C]O3 5.565e-019 5.574e-019 -18.255 -18.254 0.001 (0) [14C]O[18O] 4.160e-019 4.167e-019 -18.381 -18.380 0.001 (0) [14C]O3-2 2.855e-019 2.000e-019 -18.544 -18.699 -0.155 (0) CaH[14C]O2[18O]+ 2.025e-020 1.858e-020 -19.693 -19.731 -0.037 (0) CaH[14C][18O]O2+ 2.025e-020 1.858e-020 -19.693 -19.731 -0.037 (0) CaH[14C]O[18O]O+ 2.025e-020 1.858e-020 -19.693 -19.731 -0.037 (0) Ca[14C]O2[18O] 3.331e-021 3.337e-021 -20.477 -20.477 0.001 (0) H[14C][18O]O[18O]- 1.914e-021 1.751e-021 -20.718 -20.757 -0.039 (0) H[14C]O[18O]2- 1.914e-021 1.751e-021 -20.718 -20.757 -0.039 (0) H[14C][18O]2O- 1.914e-021 1.751e-021 -20.718 -20.757 -0.039 (0) [14C]O2[18O]-2 1.709e-021 1.197e-021 -20.767 -20.922 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.501 -68.500 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.502 -71.501 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.67 -20.53 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 [14C]H4(g) -28.71 -31.57 -2.86 [14C]H4 [14C]O2(g) -14.53 -16.00 -1.47 [14C]O2 [14C]O[18O](g) -16.91 -18.70 -1.79 [14C]O[18O] [18O]2(g) -69.21 -71.50 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.06 -12.90 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.21 -7.50 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.00 -4.80 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.89 -10.20 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -15.71 -18.57 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.99 -13.14 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.21 -66.10 -2.89 O2 O[18O](g) -65.91 -68.80 -2.89 O[18O] Reaction step 74. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 74 3.7000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.46e-002 Calcite 3.40e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.09e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 4.29e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.94e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.80e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.34e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 4.80e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.28e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.44e-015 7.30e-018 9.96e-014 Ca[14C]O2[18O](s) 2.12e-017 4.49e-020 6.13e-016 Ca[14C]O[18O]2(s) 4.35e-020 9.23e-023 1.26e-018 Ca[14C][18O]3(s) 2.98e-023 6.31e-026 8.61e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.986 permil R(13C) 1.11446e-002 -3.1847 permil R(14C) 1.00648e-013 8.5593 pmc R(18O) H2O(l) 1.99520e-003 -4.9875 permil R(18O) OH- 1.92123e-003 -41.875 permil R(18O) H3O+ 2.04133e-003 18.02 permil R(13C) CO2(aq) 1.10648e-002 -10.318 permil R(14C) CO2(aq) 9.92111e-014 8.4371 pmc R(18O) CO2(aq) 2.07917e-003 36.887 permil R(18O) HCO3- 1.99520e-003 -4.9875 permil R(13C) HCO3- 1.11611e-002 -1.7083 permil R(14C) HCO3- 1.00945e-013 8.5846 pmc R(18O) CO3-2 1.99520e-003 -4.9875 permil R(13C) CO3-2 1.11451e-002 -3.141 permil R(14C) CO3-2 1.00655e-013 8.5599 pmc R(13C) CH4(aq) 1.10648e-002 -10.318 permil R(14C) CH4(aq) 9.92111e-014 8.4371 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.11832e-002 0.26894 permil R(14C) Calcite 1.01345e-013 8.6186 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.4961e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -1.6542e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.508e-005 6.489e-005 [14C] 5.878e-016 5.861e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.942 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.224e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.067e-019 CH4 1.067e-019 1.069e-019 -18.972 -18.971 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.148e-013 H2 5.738e-014 5.748e-014 -13.241 -13.241 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.901 -65.901 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.300 -68.300 0.001 (0) [13C](-4) 1.181e-021 [13C]H4 1.181e-021 1.183e-021 -20.928 -20.927 0.001 (0) [13C](4) 6.508e-005 H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 1.059e-032 [14C]H4 1.059e-032 1.060e-032 -31.975 -31.975 0.001 (0) [14C](4) 5.878e-016 H[14C]O3- 4.748e-016 4.344e-016 -15.323 -15.362 -0.039 (0) [14C]O2 9.879e-017 9.896e-017 -16.005 -16.005 0.001 (0) CaH[14C]O3+ 1.003e-017 9.197e-018 -16.999 -17.036 -0.037 (0) H[14C][18O]O2- 9.473e-019 8.667e-019 -18.024 -18.062 -0.039 (0) H[14C]O[18O]O- 9.473e-019 8.667e-019 -18.024 -18.062 -0.039 (0) H[14C]O2[18O]- 9.473e-019 8.667e-019 -18.024 -18.062 -0.039 (0) Ca[14C]O3 5.496e-019 5.505e-019 -18.260 -18.259 0.001 (0) [14C]O[18O] 4.108e-019 4.115e-019 -18.386 -18.386 0.001 (0) [14C]O3-2 2.820e-019 1.975e-019 -18.550 -18.704 -0.155 (0) CaH[14C]O2[18O]+ 2.000e-020 1.835e-020 -19.699 -19.736 -0.037 (0) CaH[14C][18O]O2+ 2.000e-020 1.835e-020 -19.699 -19.736 -0.037 (0) CaH[14C]O[18O]O+ 2.000e-020 1.835e-020 -19.699 -19.736 -0.037 (0) Ca[14C]O2[18O] 3.290e-021 3.295e-021 -20.483 -20.482 0.001 (0) H[14C]O[18O]2- 1.890e-021 1.729e-021 -20.724 -20.762 -0.039 (0) H[14C][18O]2O- 1.890e-021 1.729e-021 -20.724 -20.762 -0.039 (0) H[14C][18O]O[18O]- 1.890e-021 1.729e-021 -20.724 -20.762 -0.039 (0) [14C]O2[18O]-2 1.688e-021 1.182e-021 -20.773 -20.927 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.300 -68.300 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.301 -71.301 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -18.07 -20.93 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 [14C]H4(g) -29.11 -31.97 -2.86 [14C]H4 [14C]O2(g) -14.54 -16.00 -1.47 [14C]O2 [14C]O[18O](g) -16.92 -18.70 -1.79 [14C]O[18O] [18O]2(g) -69.01 -71.30 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.06 -12.91 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.21 -7.51 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.00 -4.81 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.90 -10.21 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -16.11 -18.97 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.09 -13.24 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.01 -65.90 -2.89 O2 O[18O](g) -65.71 -68.60 -2.89 O[18O] Reaction step 75. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 75 3.7500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.51e-002 Calcite 3.45e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.12e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 4.36e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 2.98e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.85e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.37e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 4.87e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.33e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.45e-015 7.12e-018 9.84e-014 Ca[14C]O2[18O](s) 2.12e-017 4.38e-020 6.06e-016 Ca[14C]O[18O]2(s) 4.36e-020 9.00e-023 1.24e-018 Ca[14C][18O]3(s) 2.98e-023 6.16e-026 8.51e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9858 permil R(13C) 1.11448e-002 -3.1627 permil R(14C) 9.94173e-014 8.4547 pmc R(18O) H2O(l) 1.99520e-003 -4.9873 permil R(18O) OH- 1.92123e-003 -41.875 permil R(18O) H3O+ 2.04133e-003 18.021 permil R(13C) CO2(aq) 1.10651e-002 -10.297 permil R(14C) CO2(aq) 9.79983e-014 8.334 pmc R(18O) CO2(aq) 2.07917e-003 36.887 permil R(18O) HCO3- 1.99520e-003 -4.9873 permil R(13C) HCO3- 1.11613e-002 -1.6863 permil R(14C) HCO3- 9.97109e-014 8.4796 pmc R(18O) CO3-2 1.99520e-003 -4.9873 permil R(13C) CO3-2 1.11453e-002 -3.119 permil R(14C) CO3-2 9.94249e-014 8.4553 pmc R(13C) CH4(aq) 1.10651e-002 -10.297 permil R(14C) CH4(aq) 9.79983e-014 8.334 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.11835e-002 0.29097 permil R(14C) Calcite 1.00106e-013 8.5133 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6457e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -7.2164e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -9.3259e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.508e-005 6.489e-005 [14C] 5.806e-016 5.789e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.018 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.222e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 4.300e-019 CH4 4.300e-019 4.307e-019 -18.366 -18.366 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.626e-013 H2 8.130e-014 8.144e-014 -13.090 -13.089 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.204 -66.203 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.603 -68.602 0.001 (0) [13C](-4) 4.758e-021 [13C]H4 4.758e-021 4.766e-021 -20.323 -20.322 0.001 (0) [13C](4) 6.508e-005 H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 4.214e-032 [14C]H4 4.214e-032 4.221e-032 -31.375 -31.375 0.001 (0) [14C](4) 5.806e-016 H[14C]O3- 4.690e-016 4.291e-016 -15.329 -15.367 -0.039 (0) [14C]O2 9.759e-017 9.775e-017 -16.011 -16.010 0.001 (0) CaH[14C]O3+ 9.904e-018 9.085e-018 -17.004 -17.042 -0.037 (0) H[14C][18O]O2- 9.357e-019 8.561e-019 -18.029 -18.067 -0.039 (0) H[14C]O[18O]O- 9.357e-019 8.561e-019 -18.029 -18.067 -0.039 (0) H[14C]O2[18O]- 9.357e-019 8.561e-019 -18.029 -18.067 -0.039 (0) Ca[14C]O3 5.429e-019 5.438e-019 -18.265 -18.265 0.001 (0) [14C]O[18O] 4.058e-019 4.065e-019 -18.392 -18.391 0.001 (0) [14C]O3-2 2.785e-019 1.951e-019 -18.555 -18.710 -0.155 (0) CaH[14C]O2[18O]+ 1.976e-020 1.813e-020 -19.704 -19.742 -0.037 (0) CaH[14C][18O]O2+ 1.976e-020 1.813e-020 -19.704 -19.742 -0.037 (0) CaH[14C]O[18O]O+ 1.976e-020 1.813e-020 -19.704 -19.742 -0.037 (0) Ca[14C]O2[18O] 3.250e-021 3.255e-021 -20.488 -20.487 0.001 (0) H[14C][18O]2O- 1.867e-021 1.708e-021 -20.729 -20.768 -0.039 (0) H[14C][18O]O[18O]- 1.867e-021 1.708e-021 -20.729 -20.768 -0.039 (0) H[14C]O[18O]2- 1.867e-021 1.708e-021 -20.729 -20.768 -0.039 (0) [14C]O2[18O]-2 1.667e-021 1.168e-021 -20.778 -20.933 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.603 -68.602 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.604 -71.603 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.46 -20.32 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.91 -21.41 -1.50 [14C][18O]2 [14C]H4(g) -28.51 -31.37 -2.86 [14C]H4 [14C]O2(g) -14.54 -16.01 -1.47 [14C]O2 [14C]O[18O](g) -16.92 -18.71 -1.79 [14C]O[18O] [18O]2(g) -69.31 -71.60 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.07 -12.92 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.22 -7.52 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.01 -4.82 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.91 -10.22 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -15.51 -18.37 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.94 -13.09 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.31 -66.20 -2.89 O2 O[18O](g) -66.01 -68.90 -2.89 O[18O] Reaction step 76. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 76 3.8000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.56e-002 Calcite 3.49e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.15e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 4.42e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.02e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.91e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.41e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 4.94e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.38e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.46e-015 6.95e-018 9.72e-014 Ca[14C]O2[18O](s) 2.13e-017 4.28e-020 5.99e-016 Ca[14C]O[18O]2(s) 4.37e-020 8.78e-023 1.23e-018 Ca[14C][18O]3(s) 2.99e-023 6.01e-026 8.41e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9857 permil R(13C) 1.11451e-002 -3.1413 permil R(14C) 9.82167e-014 8.3526 pmc R(18O) H2O(l) 1.99520e-003 -4.9872 permil R(18O) OH- 1.92123e-003 -41.875 permil R(18O) H3O+ 2.04134e-003 18.021 permil R(13C) CO2(aq) 1.10653e-002 -10.275 permil R(14C) CO2(aq) 9.68149e-014 8.2333 pmc R(18O) CO2(aq) 2.07917e-003 36.887 permil R(18O) HCO3- 1.99520e-003 -4.9872 permil R(13C) HCO3- 1.11616e-002 -1.6649 permil R(14C) HCO3- 9.85068e-014 8.3772 pmc R(18O) CO3-2 1.99520e-003 -4.9872 permil R(13C) CO3-2 1.11456e-002 -3.0976 permil R(14C) CO3-2 9.82243e-014 8.3532 pmc R(13C) CH4(aq) 1.10653e-002 -10.275 permil R(14C) CH4(aq) 9.68149e-014 8.2333 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.11837e-002 0.31246 permil R(14C) Calcite 9.88974e-014 8.4104 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7072e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.509e-005 6.490e-005 [14C] 5.736e-016 5.719e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.042 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.221e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 6.625e-019 CH4 6.625e-019 6.636e-019 -18.179 -18.178 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.812e-013 H2 9.058e-014 9.073e-014 -13.043 -13.042 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.298 -66.297 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.697 -68.696 0.001 (0) [13C](-4) 7.331e-021 [13C]H4 7.331e-021 7.343e-021 -20.135 -20.134 0.001 (0) [13C](4) 6.509e-005 H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 6.414e-032 [14C]H4 6.414e-032 6.425e-032 -31.193 -31.192 0.001 (0) [14C](4) 5.736e-016 H[14C]O3- 4.633e-016 4.239e-016 -15.334 -15.373 -0.039 (0) [14C]O2 9.641e-017 9.657e-017 -16.016 -16.015 0.001 (0) CaH[14C]O3+ 9.784e-018 8.975e-018 -17.009 -17.047 -0.037 (0) H[14C][18O]O2- 9.244e-019 8.457e-019 -18.034 -18.073 -0.039 (0) H[14C]O[18O]O- 9.244e-019 8.457e-019 -18.034 -18.073 -0.039 (0) H[14C]O2[18O]- 9.244e-019 8.457e-019 -18.034 -18.073 -0.039 (0) Ca[14C]O3 5.364e-019 5.372e-019 -18.271 -18.270 0.001 (0) [14C]O[18O] 4.009e-019 4.016e-019 -18.397 -18.396 0.001 (0) [14C]O3-2 2.751e-019 1.928e-019 -18.560 -18.715 -0.155 (0) CaH[14C]O2[18O]+ 1.952e-020 1.791e-020 -19.709 -19.747 -0.037 (0) CaH[14C][18O]O2+ 1.952e-020 1.791e-020 -19.709 -19.747 -0.037 (0) CaH[14C]O[18O]O+ 1.952e-020 1.791e-020 -19.709 -19.747 -0.037 (0) Ca[14C]O2[18O] 3.210e-021 3.216e-021 -20.493 -20.493 0.001 (0) H[14C][18O]O[18O]- 1.844e-021 1.687e-021 -20.734 -20.773 -0.039 (0) H[14C]O[18O]2- 1.844e-021 1.687e-021 -20.734 -20.773 -0.039 (0) H[14C][18O]2O- 1.844e-021 1.687e-021 -20.734 -20.773 -0.039 (0) [14C]O2[18O]-2 1.647e-021 1.154e-021 -20.783 -20.938 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.697 -68.696 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.698 -71.697 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.27 -20.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.91 -21.42 -1.50 [14C][18O]2 [14C]H4(g) -28.33 -31.19 -2.86 [14C]H4 [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] [18O]2(g) -69.41 -71.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.08 -12.92 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.22 -7.52 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.01 -4.82 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.91 -10.22 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -15.32 -18.18 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.89 -13.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.40 -66.30 -2.89 O2 O[18O](g) -66.10 -69.00 -2.89 O[18O] Reaction step 77. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 77 3.8500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.61e-002 Calcite 3.54e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.18e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 4.48e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.06e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 3.96e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.44e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 5.01e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.43e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.46e-015 6.78e-018 9.60e-014 Ca[14C]O2[18O](s) 2.13e-017 4.18e-020 5.91e-016 Ca[14C]O[18O]2(s) 4.38e-020 8.57e-023 1.21e-018 Ca[14C][18O]3(s) 2.99e-023 5.87e-026 8.31e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9856 permil R(13C) 1.11453e-002 -3.1204 permil R(14C) 9.70448e-014 8.2529 pmc R(18O) H2O(l) 1.99520e-003 -4.9871 permil R(18O) OH- 1.92123e-003 -41.875 permil R(18O) H3O+ 2.04134e-003 18.021 permil R(13C) CO2(aq) 1.10656e-002 -10.255 permil R(14C) CO2(aq) 9.56597e-014 8.1351 pmc R(18O) CO2(aq) 2.07917e-003 36.887 permil R(18O) HCO3- 1.99520e-003 -4.9871 permil R(13C) HCO3- 1.11618e-002 -1.644 permil R(14C) HCO3- 9.73314e-014 8.2773 pmc R(18O) CO3-2 1.99520e-003 -4.9871 permil R(13C) CO3-2 1.11458e-002 -3.0767 permil R(14C) CO3-2 9.70523e-014 8.2535 pmc R(13C) CH4(aq) 1.10656e-002 -10.255 permil R(14C) CH4(aq) 9.56597e-014 8.1351 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.11839e-002 0.33345 permil R(14C) Calcite 9.77174e-014 8.3101 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.6613e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6634e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -3.3307e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.509e-005 6.490e-005 [14C] 5.667e-016 5.651e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.045 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.219e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 7.017e-019 CH4 7.017e-019 7.028e-019 -18.154 -18.153 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.838e-013 H2 9.189e-014 9.204e-014 -13.037 -13.036 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.310 -66.310 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.709 -68.709 0.001 (0) [13C](-4) 7.765e-021 [13C]H4 7.765e-021 7.777e-021 -20.110 -20.109 0.001 (0) [13C](4) 6.509e-005 H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 6.712e-032 [14C]H4 6.712e-032 6.723e-032 -31.173 -31.172 0.001 (0) [14C](4) 5.667e-016 H[14C]O3- 4.578e-016 4.188e-016 -15.339 -15.378 -0.039 (0) [14C]O2 9.526e-017 9.541e-017 -16.021 -16.020 0.001 (0) CaH[14C]O3+ 9.667e-018 8.868e-018 -17.015 -17.052 -0.037 (0) H[14C][18O]O2- 9.134e-019 8.356e-019 -18.039 -18.078 -0.039 (0) H[14C]O[18O]O- 9.134e-019 8.356e-019 -18.039 -18.078 -0.039 (0) H[14C]O2[18O]- 9.134e-019 8.356e-019 -18.039 -18.078 -0.039 (0) Ca[14C]O3 5.300e-019 5.308e-019 -18.276 -18.275 0.001 (0) [14C]O[18O] 3.961e-019 3.968e-019 -18.402 -18.401 0.001 (0) [14C]O3-2 2.719e-019 1.905e-019 -18.566 -18.720 -0.155 (0) CaH[14C]O2[18O]+ 1.929e-020 1.769e-020 -19.715 -19.752 -0.037 (0) CaH[14C][18O]O2+ 1.929e-020 1.769e-020 -19.715 -19.752 -0.037 (0) CaH[14C]O[18O]O+ 1.929e-020 1.769e-020 -19.715 -19.752 -0.037 (0) Ca[14C]O2[18O] 3.172e-021 3.177e-021 -20.499 -20.498 0.001 (0) H[14C]O[18O]2- 1.822e-021 1.667e-021 -20.739 -20.778 -0.039 (0) H[14C][18O]2O- 1.822e-021 1.667e-021 -20.739 -20.778 -0.039 (0) H[14C][18O]O[18O]- 1.822e-021 1.667e-021 -20.739 -20.778 -0.039 (0) [14C]O2[18O]-2 1.627e-021 1.140e-021 -20.789 -20.943 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.709 -68.709 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.710 -71.710 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.25 -20.11 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 [14C]H4(g) -28.31 -31.17 -2.86 [14C]H4 [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] [18O]2(g) -69.42 -71.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.08 -12.93 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.23 -7.53 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -15.29 -18.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.89 -13.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.42 -66.31 -2.89 O2 O[18O](g) -66.12 -69.01 -2.89 O[18O] Reaction step 78. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 78 3.9000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.66e-002 Calcite 3.59e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.21e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 4.54e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.11e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.02e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.47e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 5.08e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.48e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.47e-015 6.62e-018 9.49e-014 Ca[14C]O2[18O](s) 2.14e-017 4.08e-020 5.84e-016 Ca[14C]O[18O]2(s) 4.39e-020 8.37e-023 1.20e-018 Ca[14C][18O]3(s) 3.00e-023 5.73e-026 8.21e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9854 permil R(13C) 1.11455e-002 -3.1 permil R(14C) 9.59005e-014 8.1556 pmc R(18O) H2O(l) 1.99520e-003 -4.9869 permil R(18O) OH- 1.92123e-003 -41.874 permil R(18O) H3O+ 2.04134e-003 18.021 permil R(13C) CO2(aq) 1.10658e-002 -10.234 permil R(14C) CO2(aq) 9.45318e-014 8.0392 pmc R(18O) CO2(aq) 2.07917e-003 36.887 permil R(18O) HCO3- 1.99520e-003 -4.9869 permil R(13C) HCO3- 1.11620e-002 -1.6235 permil R(14C) HCO3- 9.61837e-014 8.1797 pmc R(18O) CO3-2 1.99520e-003 -4.9869 permil R(13C) CO3-2 1.11460e-002 -3.0563 permil R(14C) CO3-2 9.59079e-014 8.1562 pmc R(13C) CH4(aq) 1.10658e-002 -10.234 permil R(14C) CH4(aq) 9.45318e-014 8.0392 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.11842e-002 0.35394 permil R(14C) Calcite 9.65651e-014 8.2121 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -7.6605e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7176e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 1.199e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 5.7732e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.509e-005 6.490e-005 [14C] 5.600e-016 5.584e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.067 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.221e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.054e-018 CH4 1.054e-018 1.056e-018 -17.977 -17.976 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 2.035e-013 H2 1.017e-013 1.019e-013 -12.993 -12.992 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.399 -66.398 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.798 -68.797 0.001 (0) [13C](-4) 1.166e-020 [13C]H4 1.166e-020 1.168e-020 -19.933 -19.933 0.001 (0) [13C](4) 6.509e-005 H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 9.963e-032 [14C]H4 9.963e-032 9.979e-032 -31.002 -31.001 0.001 (0) [14C](4) 5.600e-016 H[14C]O3- 4.524e-016 4.139e-016 -15.344 -15.383 -0.039 (0) [14C]O2 9.414e-017 9.429e-017 -16.026 -16.026 0.001 (0) CaH[14C]O3+ 9.553e-018 8.763e-018 -17.020 -17.057 -0.037 (0) H[14C][18O]O2- 9.026e-019 8.258e-019 -18.044 -18.083 -0.039 (0) H[14C]O[18O]O- 9.026e-019 8.258e-019 -18.044 -18.083 -0.039 (0) H[14C]O2[18O]- 9.026e-019 8.258e-019 -18.044 -18.083 -0.039 (0) Ca[14C]O3 5.237e-019 5.246e-019 -18.281 -18.280 0.001 (0) [14C]O[18O] 3.914e-019 3.921e-019 -18.407 -18.407 0.001 (0) [14C]O3-2 2.687e-019 1.882e-019 -18.571 -18.725 -0.155 (0) CaH[14C]O2[18O]+ 1.906e-020 1.748e-020 -19.720 -19.757 -0.037 (0) CaH[14C][18O]O2+ 1.906e-020 1.748e-020 -19.720 -19.757 -0.037 (0) CaH[14C]O[18O]O+ 1.906e-020 1.748e-020 -19.720 -19.757 -0.037 (0) Ca[14C]O2[18O] 3.135e-021 3.140e-021 -20.504 -20.503 0.001 (0) H[14C][18O]2O- 1.801e-021 1.648e-021 -20.745 -20.783 -0.039 (0) H[14C][18O]O[18O]- 1.801e-021 1.648e-021 -20.745 -20.783 -0.039 (0) H[14C]O[18O]2- 1.801e-021 1.648e-021 -20.745 -20.783 -0.039 (0) [14C]O2[18O]-2 1.608e-021 1.127e-021 -20.794 -20.948 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.798 -68.797 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.799 -71.798 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.07 -19.93 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.92 -21.43 -1.50 [14C][18O]2 [14C]H4(g) -28.14 -31.00 -2.86 [14C]H4 [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] [18O]2(g) -69.51 -71.80 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.09 -12.93 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.23 -7.53 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -15.12 -17.98 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.84 -12.99 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.51 -66.40 -2.89 O2 O[18O](g) -66.21 -69.10 -2.89 O[18O] Reaction step 79. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 79 3.9500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.71e-002 Calcite 3.64e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.24e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 4.60e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.15e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.07e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.51e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 5.15e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.52e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.48e-015 6.47e-018 9.38e-014 Ca[14C]O2[18O](s) 2.14e-017 3.98e-020 5.78e-016 Ca[14C]O[18O]2(s) 4.39e-020 8.18e-023 1.19e-018 Ca[14C][18O]3(s) 3.01e-023 5.59e-026 8.11e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9853 permil R(13C) 1.11458e-002 -3.08 permil R(14C) 9.47829e-014 8.0605 pmc R(18O) H2O(l) 1.99520e-003 -4.9868 permil R(18O) OH- 1.92123e-003 -41.874 permil R(18O) H3O+ 2.04134e-003 18.021 permil R(13C) CO2(aq) 1.10660e-002 -10.215 permil R(14C) CO2(aq) 9.34301e-014 7.9455 pmc R(18O) CO2(aq) 2.07917e-003 36.887 permil R(18O) HCO3- 1.99520e-003 -4.9868 permil R(13C) HCO3- 1.11623e-002 -1.6035 permil R(14C) HCO3- 9.50628e-014 8.0843 pmc R(18O) CO3-2 1.99520e-003 -4.9868 permil R(13C) CO3-2 1.11463e-002 -3.0363 permil R(14C) CO3-2 9.47902e-014 8.0612 pmc R(13C) CH4(aq) 1.10660e-002 -10.215 permil R(14C) CH4(aq) 9.34301e-014 7.9455 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.11844e-002 0.37395 permil R(14C) Calcite 9.54398e-014 8.1164 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5075e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.509e-005 6.490e-005 [14C] 5.535e-016 5.519e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.080 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.220e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.350e-018 CH4 1.350e-018 1.352e-018 -17.870 -17.869 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 2.164e-013 H2 1.082e-013 1.084e-013 -12.966 -12.965 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.453 -66.452 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.852 -68.851 0.001 (0) [13C](-4) 1.494e-020 [13C]H4 1.494e-020 1.497e-020 -19.826 -19.825 0.001 (0) [13C](4) 6.509e-005 H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-007 9.583e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.583e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.583e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 1.261e-031 [14C]H4 1.261e-031 1.264e-031 -30.899 -30.898 0.001 (0) [14C](4) 5.535e-016 H[14C]O3- 4.471e-016 4.091e-016 -15.350 -15.388 -0.039 (0) [14C]O2 9.304e-017 9.319e-017 -16.031 -16.031 0.001 (0) CaH[14C]O3+ 9.442e-018 8.661e-018 -17.025 -17.062 -0.037 (0) H[14C][18O]O2- 8.921e-019 8.162e-019 -18.050 -18.088 -0.039 (0) H[14C]O[18O]O- 8.921e-019 8.162e-019 -18.050 -18.088 -0.039 (0) H[14C]O2[18O]- 8.921e-019 8.162e-019 -18.050 -18.088 -0.039 (0) Ca[14C]O3 5.176e-019 5.185e-019 -18.286 -18.285 0.001 (0) [14C]O[18O] 3.869e-019 3.875e-019 -18.412 -18.412 0.001 (0) [14C]O3-2 2.655e-019 1.860e-019 -18.576 -18.730 -0.155 (0) CaH[14C]O2[18O]+ 1.884e-020 1.728e-020 -19.725 -19.762 -0.037 (0) CaH[14C][18O]O2+ 1.884e-020 1.728e-020 -19.725 -19.762 -0.037 (0) CaH[14C]O[18O]O+ 1.884e-020 1.728e-020 -19.725 -19.762 -0.037 (0) Ca[14C]O2[18O] 3.098e-021 3.103e-021 -20.509 -20.508 0.001 (0) H[14C][18O]O[18O]- 1.780e-021 1.628e-021 -20.750 -20.788 -0.039 (0) H[14C]O[18O]2- 1.780e-021 1.628e-021 -20.750 -20.788 -0.039 (0) H[14C][18O]2O- 1.780e-021 1.628e-021 -20.750 -20.788 -0.039 (0) [14C]O2[18O]-2 1.589e-021 1.113e-021 -20.799 -20.953 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.852 -68.851 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.853 -71.852 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.96 -19.82 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.93 -21.43 -1.50 [14C][18O]2 [14C]H4(g) -28.04 -30.90 -2.86 [14C]H4 [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] [18O]2(g) -69.56 -71.85 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.09 -12.94 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.24 -7.54 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.03 -4.84 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.93 -10.24 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -15.01 -17.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.81 -12.96 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.56 -66.45 -2.89 O2 O[18O](g) -66.26 -69.15 -2.89 O[18O] Reaction step 80. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 80 4.0000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.76e-002 Calcite 3.69e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.27e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 4.67e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.19e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.13e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.54e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 5.22e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.57e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.48e-015 6.32e-018 9.27e-014 Ca[14C]O2[18O](s) 2.14e-017 3.89e-020 5.71e-016 Ca[14C]O[18O]2(s) 4.40e-020 7.99e-023 1.17e-018 Ca[14C][18O]3(s) 3.01e-023 5.47e-026 8.02e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9851 permil R(13C) 1.11460e-002 -3.0605 permil R(14C) 9.36910e-014 7.9677 pmc R(18O) H2O(l) 1.99520e-003 -4.9867 permil R(18O) OH- 1.92123e-003 -41.874 permil R(18O) H3O+ 2.04134e-003 18.021 permil R(13C) CO2(aq) 1.10662e-002 -10.195 permil R(14C) CO2(aq) 9.23538e-014 7.854 pmc R(18O) CO2(aq) 2.07917e-003 36.888 permil R(18O) HCO3- 1.99520e-003 -4.9867 permil R(13C) HCO3- 1.11625e-002 -1.584 permil R(14C) HCO3- 9.39677e-014 7.9912 pmc R(18O) CO3-2 1.99520e-003 -4.9867 permil R(13C) CO3-2 1.11465e-002 -3.0168 permil R(14C) CO3-2 9.36982e-014 7.9683 pmc R(13C) CH4(aq) 1.10662e-002 -10.195 permil R(14C) CH4(aq) 9.23538e-014 7.854 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.11846e-002 0.3935 permil R(14C) Calcite 9.43404e-014 8.0229 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 1.3323e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7102e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 5.7732e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.509e-005 6.490e-005 [14C] 5.471e-016 5.455e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -2.090 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.219e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.618e-018 CH4 1.618e-018 1.621e-018 -17.791 -17.790 0.001 (0) C(4) 5.840e-003 HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 2.265e-013 H2 1.132e-013 1.134e-013 -12.946 -12.945 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.492 -66.491 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.891 -68.890 0.001 (0) [13C](-4) 1.791e-020 [13C]H4 1.791e-020 1.794e-020 -19.747 -19.746 0.001 (0) [13C](4) 6.509e-005 H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 1.495e-031 [14C]H4 1.495e-031 1.497e-031 -30.825 -30.825 0.001 (0) [14C](4) 5.471e-016 H[14C]O3- 4.420e-016 4.044e-016 -15.355 -15.393 -0.039 (0) [14C]O2 9.197e-017 9.212e-017 -16.036 -16.036 0.001 (0) CaH[14C]O3+ 9.333e-018 8.562e-018 -17.030 -17.067 -0.037 (0) H[14C][18O]O2- 8.818e-019 8.068e-019 -18.055 -18.093 -0.039 (0) H[14C]O[18O]O- 8.818e-019 8.068e-019 -18.055 -18.093 -0.039 (0) H[14C]O2[18O]- 8.818e-019 8.068e-019 -18.055 -18.093 -0.039 (0) Ca[14C]O3 5.116e-019 5.125e-019 -18.291 -18.290 0.001 (0) [14C]O[18O] 3.824e-019 3.831e-019 -18.417 -18.417 0.001 (0) [14C]O3-2 2.625e-019 1.839e-019 -18.581 -18.735 -0.155 (0) CaH[14C]O2[18O]+ 1.862e-020 1.708e-020 -19.730 -19.767 -0.037 (0) CaH[14C][18O]O2+ 1.862e-020 1.708e-020 -19.730 -19.767 -0.037 (0) CaH[14C]O[18O]O+ 1.862e-020 1.708e-020 -19.730 -19.767 -0.037 (0) Ca[14C]O2[18O] 3.063e-021 3.068e-021 -20.514 -20.513 0.001 (0) H[14C]O[18O]2- 1.759e-021 1.610e-021 -20.755 -20.793 -0.039 (0) H[14C][18O]2O- 1.759e-021 1.610e-021 -20.755 -20.793 -0.039 (0) H[14C][18O]O[18O]- 1.759e-021 1.610e-021 -20.755 -20.793 -0.039 (0) [14C]O2[18O]-2 1.571e-021 1.101e-021 -20.804 -20.958 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.891 -68.890 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.892 -71.891 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.89 -19.75 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.93 -21.44 -1.50 [14C][18O]2 [14C]H4(g) -27.96 -30.82 -2.86 [14C]H4 [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] [18O]2(g) -69.60 -71.89 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.10 -12.94 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.24 -7.54 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.03 -4.84 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.93 -10.24 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -14.93 -17.79 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.80 -12.95 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.60 -66.49 -2.89 O2 O[18O](g) -66.30 -69.19 -2.89 O[18O] Reaction step 81. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 81 4.0500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.81e-002 Calcite 3.74e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.30e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 4.73e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.23e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.18e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.58e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 5.29e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.62e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.49e-015 6.17e-018 9.17e-014 Ca[14C]O2[18O](s) 2.15e-017 3.80e-020 5.64e-016 Ca[14C]O[18O]2(s) 4.41e-020 7.81e-023 1.16e-018 Ca[14C][18O]3(s) 3.02e-023 5.34e-026 7.93e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.985 permil R(13C) 1.11462e-002 -3.0415 permil R(14C) 9.26240e-014 7.8769 pmc R(18O) H2O(l) 1.99520e-003 -4.9865 permil R(18O) OH- 1.92123e-003 -41.874 permil R(18O) H3O+ 2.04134e-003 18.021 permil R(13C) CO2(aq) 1.10664e-002 -10.176 permil R(14C) CO2(aq) 9.13021e-014 7.7645 pmc R(18O) CO2(aq) 2.07917e-003 36.888 permil R(18O) HCO3- 1.99520e-003 -4.9865 permil R(13C) HCO3- 1.11627e-002 -1.565 permil R(14C) HCO3- 9.28976e-014 7.9002 pmc R(18O) CO3-2 1.99520e-003 -4.9865 permil R(13C) CO3-2 1.11467e-002 -2.9978 permil R(14C) CO3-2 9.26312e-014 7.8776 pmc R(13C) CH4(aq) 1.10664e-002 -10.176 permil R(14C) CH4(aq) 9.13021e-014 7.7645 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.11848e-002 0.4126 permil R(14C) Calcite 9.32660e-014 7.9315 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 4.4409e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6253e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 3.5527e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-013 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.509e-005 6.490e-005 [14C] 5.409e-016 5.393e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.980 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.216e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 2.146e-019 CH4 2.146e-019 2.150e-019 -18.668 -18.668 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.367e-013 H2 6.834e-014 6.845e-014 -13.165 -13.165 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.053 -66.052 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.452 -68.451 0.001 (0) [13C](-4) 2.375e-021 [13C]H4 2.375e-021 2.379e-021 -20.624 -20.624 0.001 (0) [13C](4) 6.509e-005 H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 1.960e-032 [14C]H4 1.960e-032 1.963e-032 -31.708 -31.707 0.001 (0) [14C](4) 5.409e-016 H[14C]O3- 4.369e-016 3.997e-016 -15.360 -15.398 -0.039 (0) [14C]O2 9.092e-017 9.107e-017 -16.041 -16.041 0.001 (0) CaH[14C]O3+ 9.227e-018 8.464e-018 -17.035 -17.072 -0.037 (0) H[14C][18O]O2- 8.718e-019 7.976e-019 -18.060 -18.098 -0.039 (0) H[14C]O[18O]O- 8.718e-019 7.976e-019 -18.060 -18.098 -0.039 (0) H[14C]O2[18O]- 8.718e-019 7.976e-019 -18.060 -18.098 -0.039 (0) Ca[14C]O3 5.058e-019 5.067e-019 -18.296 -18.295 0.001 (0) [14C]O[18O] 3.781e-019 3.787e-019 -18.422 -18.422 0.001 (0) [14C]O3-2 2.595e-019 1.818e-019 -18.586 -18.740 -0.155 (0) CaH[14C]O2[18O]+ 1.841e-020 1.689e-020 -19.735 -19.772 -0.037 (0) CaH[14C][18O]O2+ 1.841e-020 1.689e-020 -19.735 -19.772 -0.037 (0) CaH[14C]O[18O]O+ 1.841e-020 1.689e-020 -19.735 -19.772 -0.037 (0) Ca[14C]O2[18O] 3.028e-021 3.033e-021 -20.519 -20.518 0.001 (0) H[14C][18O]2O- 1.739e-021 1.591e-021 -20.760 -20.798 -0.039 (0) H[14C][18O]O[18O]- 1.739e-021 1.591e-021 -20.760 -20.798 -0.039 (0) H[14C]O[18O]2- 1.739e-021 1.591e-021 -20.760 -20.798 -0.039 (0) [14C]O2[18O]-2 1.553e-021 1.088e-021 -20.809 -20.963 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.452 -68.451 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.453 -71.453 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.76 -20.62 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.94 -21.44 -1.50 [14C][18O]2 [14C]H4(g) -28.85 -31.71 -2.86 [14C]H4 [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] [18O]2(g) -69.16 -71.45 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.10 -12.95 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.25 -7.55 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.04 -4.85 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.94 -10.25 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -15.81 -18.67 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.01 -13.16 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.16 -66.05 -2.89 O2 O[18O](g) -65.86 -68.75 -2.89 O[18O] Reaction step 82. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 82 4.1000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.86e-002 Calcite 3.79e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.33e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 4.79e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.28e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.24e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.61e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 5.36e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.67e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.49e-015 6.04e-018 9.06e-014 Ca[14C]O2[18O](s) 2.15e-017 3.72e-020 5.58e-016 Ca[14C]O[18O]2(s) 4.42e-020 7.63e-023 1.15e-018 Ca[14C][18O]3(s) 3.02e-023 5.22e-026 7.84e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9849 permil R(13C) 1.11464e-002 -3.0229 permil R(14C) 9.15811e-014 7.7882 pmc R(18O) H2O(l) 1.99520e-003 -4.9864 permil R(18O) OH- 1.92123e-003 -41.874 permil R(18O) H3O+ 2.04134e-003 18.022 permil R(13C) CO2(aq) 1.10666e-002 -10.158 permil R(14C) CO2(aq) 9.02740e-014 7.6771 pmc R(18O) CO2(aq) 2.07917e-003 36.888 permil R(18O) HCO3- 1.99520e-003 -4.9864 permil R(13C) HCO3- 1.11629e-002 -1.5463 permil R(14C) HCO3- 9.18516e-014 7.8113 pmc R(18O) CO3-2 1.99520e-003 -4.9864 permil R(13C) CO3-2 1.11469e-002 -2.9792 permil R(14C) CO3-2 9.15881e-014 7.7888 pmc R(13C) CH4(aq) 1.10666e-002 -10.158 permil R(14C) CH4(aq) 9.02740e-014 7.6771 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.11850e-002 0.43128 permil R(14C) Calcite 9.22158e-014 7.8422 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.6613e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6521e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -1.7764e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.509e-005 6.490e-005 [14C] 5.348e-016 5.333e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.896 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.216e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 4.540e-020 CH4 4.540e-020 4.548e-020 -19.343 -19.342 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 9.269e-014 H2 4.635e-014 4.642e-014 -13.334 -13.333 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.716 -65.715 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.115 -68.114 0.001 (0) [13C](-4) 5.025e-022 [13C]H4 5.025e-022 5.033e-022 -21.299 -21.298 0.001 (0) [13C](4) 6.509e-005 H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 4.099e-033 [14C]H4 4.099e-033 4.105e-033 -32.387 -32.387 0.001 (0) [14C](4) 5.348e-016 H[14C]O3- 4.320e-016 3.952e-016 -15.364 -15.403 -0.039 (0) [14C]O2 8.990e-017 9.004e-017 -16.046 -16.046 0.001 (0) CaH[14C]O3+ 9.123e-018 8.369e-018 -17.040 -17.077 -0.037 (0) H[14C][18O]O2- 8.620e-019 7.886e-019 -18.065 -18.103 -0.039 (0) H[14C]O[18O]O- 8.620e-019 7.886e-019 -18.065 -18.103 -0.039 (0) H[14C]O2[18O]- 8.620e-019 7.886e-019 -18.065 -18.103 -0.039 (0) Ca[14C]O3 5.001e-019 5.009e-019 -18.301 -18.300 0.001 (0) [14C]O[18O] 3.738e-019 3.744e-019 -18.427 -18.427 0.001 (0) [14C]O3-2 2.566e-019 1.797e-019 -18.591 -18.745 -0.155 (0) CaH[14C]O2[18O]+ 1.820e-020 1.670e-020 -19.740 -19.777 -0.037 (0) CaH[14C][18O]O2+ 1.820e-020 1.670e-020 -19.740 -19.777 -0.037 (0) CaH[14C]O[18O]O+ 1.820e-020 1.670e-020 -19.740 -19.777 -0.037 (0) Ca[14C]O2[18O] 2.994e-021 2.998e-021 -20.524 -20.523 0.001 (0) H[14C][18O]O[18O]- 1.720e-021 1.573e-021 -20.765 -20.803 -0.039 (0) H[14C]O[18O]2- 1.720e-021 1.573e-021 -20.765 -20.803 -0.039 (0) H[14C][18O]2O- 1.720e-021 1.573e-021 -20.765 -20.803 -0.039 (0) [14C]O2[18O]-2 1.536e-021 1.076e-021 -20.814 -20.968 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.115 -68.114 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.116 -71.115 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -18.44 -21.30 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.94 -21.45 -1.50 [14C][18O]2 [14C]H4(g) -29.53 -32.39 -2.86 [14C]H4 [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] [18O]2(g) -68.82 -71.12 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.11 -12.95 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.25 -7.55 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.04 -4.85 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.94 -10.25 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -16.48 -19.34 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.18 -13.33 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.82 -65.72 -2.89 O2 O[18O](g) -65.52 -68.42 -2.89 O[18O] Reaction step 83. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 83 4.1500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.91e-002 Calcite 3.84e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.36e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 4.85e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.32e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.29e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.64e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 5.43e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.71e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.50e-015 5.90e-018 8.96e-014 Ca[14C]O2[18O](s) 2.16e-017 3.63e-020 5.52e-016 Ca[14C]O[18O]2(s) 4.42e-020 7.46e-023 1.13e-018 Ca[14C][18O]3(s) 3.03e-023 5.11e-026 7.75e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9847 permil R(13C) 1.11466e-002 -3.0047 permil R(14C) 9.05613e-014 7.7015 pmc R(18O) H2O(l) 1.99520e-003 -4.9862 permil R(18O) OH- 1.92123e-003 -41.874 permil R(18O) H3O+ 2.04134e-003 18.022 permil R(13C) CO2(aq) 1.10668e-002 -10.14 permil R(14C) CO2(aq) 8.92688e-014 7.5916 pmc R(18O) CO2(aq) 2.07917e-003 36.888 permil R(18O) HCO3- 1.99520e-003 -4.9862 permil R(13C) HCO3- 1.11631e-002 -1.5281 permil R(14C) HCO3- 9.08288e-014 7.7243 pmc R(18O) CO3-2 1.99520e-003 -4.9862 permil R(13C) CO3-2 1.11471e-002 -2.961 permil R(14C) CO3-2 9.05683e-014 7.7021 pmc R(13C) CH4(aq) 1.10668e-002 -10.14 permil R(14C) CH4(aq) 8.92688e-014 7.5916 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.11852e-002 0.44954 permil R(14C) Calcite 9.11890e-014 7.7549 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.1062e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.575e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -9.2149e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 1.1546e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.509e-005 6.490e-005 [14C] 5.289e-016 5.273e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.872 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.218e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 2.935e-020 CH4 2.935e-020 2.940e-020 -19.532 -19.532 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 8.311e-014 H2 4.156e-014 4.162e-014 -13.381 -13.381 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.621 -65.620 0.001 (0) O[18O] 0.000e+000 0.000e+000 -68.020 -68.019 0.001 (0) [13C](-4) 3.248e-022 [13C]H4 3.248e-022 3.253e-022 -21.488 -21.488 0.001 (0) [13C](4) 6.509e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.187e-008 -7.505 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 2.620e-033 [14C]H4 2.620e-033 2.624e-033 -32.582 -32.581 0.001 (0) [14C](4) 5.289e-016 H[14C]O3- 4.272e-016 3.908e-016 -15.369 -15.408 -0.039 (0) [14C]O2 8.889e-017 8.904e-017 -16.051 -16.050 0.001 (0) CaH[14C]O3+ 9.021e-018 8.276e-018 -17.045 -17.082 -0.037 (0) H[14C][18O]O2- 8.524e-019 7.798e-019 -18.069 -18.108 -0.039 (0) H[14C]O[18O]O- 8.524e-019 7.798e-019 -18.069 -18.108 -0.039 (0) H[14C]O2[18O]- 8.524e-019 7.798e-019 -18.069 -18.108 -0.039 (0) Ca[14C]O3 4.946e-019 4.954e-019 -18.306 -18.305 0.001 (0) [14C]O[18O] 3.697e-019 3.703e-019 -18.432 -18.431 0.001 (0) [14C]O3-2 2.537e-019 1.777e-019 -18.596 -18.750 -0.155 (0) CaH[14C]O2[18O]+ 1.800e-020 1.651e-020 -19.745 -19.782 -0.037 (0) CaH[14C][18O]O2+ 1.800e-020 1.651e-020 -19.745 -19.782 -0.037 (0) CaH[14C]O[18O]O+ 1.800e-020 1.651e-020 -19.745 -19.782 -0.037 (0) Ca[14C]O2[18O] 2.960e-021 2.965e-021 -20.529 -20.528 0.001 (0) H[14C]O[18O]2- 1.701e-021 1.556e-021 -20.769 -20.808 -0.039 (0) H[14C][18O]2O- 1.701e-021 1.556e-021 -20.769 -20.808 -0.039 (0) H[14C][18O]O[18O]- 1.701e-021 1.556e-021 -20.769 -20.808 -0.039 (0) [14C]O2[18O]-2 1.519e-021 1.064e-021 -20.819 -20.973 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.020 -68.019 0.001 (0) [18O]2 0.000e+000 0.000e+000 -71.021 -71.020 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -18.63 -21.49 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.95 -21.45 -1.50 [14C][18O]2 [14C]H4(g) -29.72 -32.58 -2.86 [14C]H4 [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] [18O]2(g) -68.73 -71.02 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.11 -12.96 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.26 -7.56 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.05 -4.86 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.95 -10.26 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -16.67 -19.53 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.23 -13.38 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.73 -65.62 -2.89 O2 O[18O](g) -65.43 -68.32 -2.89 O[18O] Reaction step 84. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 84 4.2000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 3.96e-002 Calcite 3.89e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.39e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 4.91e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.36e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.35e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.68e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 5.50e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.76e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.51e-015 5.77e-018 8.86e-014 Ca[14C]O2[18O](s) 2.16e-017 3.55e-020 5.46e-016 Ca[14C]O[18O]2(s) 4.43e-020 7.30e-023 1.12e-018 Ca[14C][18O]3(s) 3.03e-023 4.99e-026 7.67e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9846 permil R(13C) 1.11468e-002 -2.9869 permil R(14C) 8.95640e-014 7.6167 pmc R(18O) H2O(l) 1.99520e-003 -4.9861 permil R(18O) OH- 1.92124e-003 -41.874 permil R(18O) H3O+ 2.04134e-003 18.022 permil R(13C) CO2(aq) 1.10670e-002 -10.122 permil R(14C) CO2(aq) 8.82858e-014 7.508 pmc R(18O) CO2(aq) 2.07917e-003 36.888 permil R(18O) HCO3- 1.99520e-003 -4.9861 permil R(13C) HCO3- 1.11633e-002 -1.5103 permil R(14C) HCO3- 8.98286e-014 7.6392 pmc R(18O) CO3-2 1.99520e-003 -4.9861 permil R(13C) CO3-2 1.11473e-002 -2.9432 permil R(14C) CO3-2 8.95709e-014 7.6173 pmc R(13C) CH4(aq) 1.10670e-002 -10.122 permil R(14C) CH4(aq) 8.82858e-014 7.508 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.11854e-002 0.4674 permil R(14C) Calcite 9.01848e-014 7.6695 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.791e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-013 0 Alpha 14C CH4(aq)/CO2(aq) 1 1.6209e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.510e-005 6.491e-005 [14C] 5.230e-016 5.215e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.830 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.218e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.332e-020 CH4 1.332e-020 1.334e-020 -19.875 -19.875 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 6.822e-014 H2 3.411e-014 3.416e-014 -13.467 -13.466 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.450 -65.449 0.001 (0) O[18O] 0.000e+000 0.000e+000 -67.849 -67.848 0.001 (0) [13C](-4) 1.474e-022 [13C]H4 1.474e-022 1.477e-022 -21.831 -21.831 0.001 (0) [13C](4) 6.510e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.187e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 1.176e-033 [14C]H4 1.176e-033 1.178e-033 -32.930 -32.929 0.001 (0) [14C](4) 5.230e-016 H[14C]O3- 4.225e-016 3.865e-016 -15.374 -15.413 -0.039 (0) [14C]O2 8.792e-017 8.806e-017 -16.056 -16.055 0.001 (0) CaH[14C]O3+ 8.922e-018 8.184e-018 -17.050 -17.087 -0.037 (0) H[14C][18O]O2- 8.430e-019 7.712e-019 -18.074 -18.113 -0.039 (0) H[14C]O[18O]O- 8.430e-019 7.712e-019 -18.074 -18.113 -0.039 (0) H[14C]O2[18O]- 8.430e-019 7.712e-019 -18.074 -18.113 -0.039 (0) Ca[14C]O3 4.891e-019 4.899e-019 -18.311 -18.310 0.001 (0) [14C]O[18O] 3.656e-019 3.662e-019 -18.437 -18.436 0.001 (0) [14C]O3-2 2.509e-019 1.758e-019 -18.600 -18.755 -0.155 (0) CaH[14C]O2[18O]+ 1.780e-020 1.633e-020 -19.750 -19.787 -0.037 (0) CaH[14C][18O]O2+ 1.780e-020 1.633e-020 -19.750 -19.787 -0.037 (0) CaH[14C]O[18O]O+ 1.780e-020 1.633e-020 -19.750 -19.787 -0.037 (0) Ca[14C]O2[18O] 2.928e-021 2.932e-021 -20.533 -20.533 0.001 (0) H[14C][18O]2O- 1.682e-021 1.539e-021 -20.774 -20.813 -0.039 (0) H[14C][18O]O[18O]- 1.682e-021 1.539e-021 -20.774 -20.813 -0.039 (0) H[14C]O[18O]2- 1.682e-021 1.539e-021 -20.774 -20.813 -0.039 (0) [14C]O2[18O]-2 1.502e-021 1.052e-021 -20.823 -20.978 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.849 -67.848 0.001 (0) [18O]2 0.000e+000 0.000e+000 -70.850 -70.849 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -18.97 -21.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.95 -21.46 -1.50 [14C][18O]2 [14C]H4(g) -30.07 -32.93 -2.86 [14C]H4 [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] [18O]2(g) -68.56 -70.85 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.12 -12.96 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.26 -7.56 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.05 -4.86 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.95 -10.26 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -17.01 -19.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.32 -13.47 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.56 -65.45 -2.89 O2 O[18O](g) -65.26 -68.15 -2.89 O[18O] Reaction step 85. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 85 4.2500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 4.01e-002 Calcite 3.94e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.42e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 4.98e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.40e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.40e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.71e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 5.57e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.81e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.51e-015 5.65e-018 8.77e-014 Ca[14C]O2[18O](s) 2.16e-017 3.48e-020 5.40e-016 Ca[14C]O[18O]2(s) 4.44e-020 7.14e-023 1.11e-018 Ca[14C][18O]3(s) 3.04e-023 4.88e-026 7.58e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9844 permil R(13C) 1.11470e-002 -2.9695 permil R(14C) 8.85885e-014 7.5338 pmc R(18O) H2O(l) 1.99520e-003 -4.986 permil R(18O) OH- 1.92124e-003 -41.873 permil R(18O) H3O+ 2.04134e-003 18.022 permil R(13C) CO2(aq) 1.10672e-002 -10.105 permil R(14C) CO2(aq) 8.73241e-014 7.4262 pmc R(18O) CO2(aq) 2.07917e-003 36.888 permil R(18O) HCO3- 1.99520e-003 -4.986 permil R(13C) HCO3- 1.11635e-002 -1.4928 permil R(14C) HCO3- 8.88501e-014 7.556 pmc R(18O) CO3-2 1.99520e-003 -4.986 permil R(13C) CO3-2 1.11475e-002 -2.9258 permil R(14C) CO3-2 8.85953e-014 7.5343 pmc R(13C) CH4(aq) 1.10672e-002 -10.105 permil R(14C) CH4(aq) 8.73241e-014 7.4262 pmc R(18O) Calcite 2.05264e-003 23.661 permil R(13C) Calcite 1.11856e-002 0.48487 permil R(14C) Calcite 8.92025e-014 7.586 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6048e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-013 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.510e-005 6.491e-005 [14C] 5.173e-016 5.158e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.861 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.219e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 2.394e-020 CH4 2.394e-020 2.398e-020 -19.621 -19.620 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 7.899e-014 H2 3.949e-014 3.956e-014 -13.403 -13.403 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.577 -65.576 0.001 (0) O[18O] 0.000e+000 0.000e+000 -67.976 -67.975 0.001 (0) [13C](-4) 2.650e-022 [13C]H4 2.650e-022 2.654e-022 -21.577 -21.576 0.001 (0) [13C](4) 6.510e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 2.091e-033 [14C]H4 2.091e-033 2.094e-033 -32.680 -32.679 0.001 (0) [14C](4) 5.173e-016 H[14C]O3- 4.179e-016 3.823e-016 -15.379 -15.418 -0.039 (0) [14C]O2 8.696e-017 8.710e-017 -16.061 -16.060 0.001 (0) CaH[14C]O3+ 8.825e-018 8.095e-018 -17.054 -17.092 -0.037 (0) H[14C][18O]O2- 8.338e-019 7.628e-019 -18.079 -18.118 -0.039 (0) H[14C]O[18O]O- 8.338e-019 7.628e-019 -18.079 -18.118 -0.039 (0) H[14C]O2[18O]- 8.338e-019 7.628e-019 -18.079 -18.118 -0.039 (0) Ca[14C]O3 4.838e-019 4.846e-019 -18.315 -18.315 0.001 (0) [14C]O[18O] 3.616e-019 3.622e-019 -18.442 -18.441 0.001 (0) [14C]O3-2 2.482e-019 1.739e-019 -18.605 -18.760 -0.155 (0) CaH[14C]O2[18O]+ 1.761e-020 1.615e-020 -19.754 -19.792 -0.037 (0) CaH[14C][18O]O2+ 1.761e-020 1.615e-020 -19.754 -19.792 -0.037 (0) CaH[14C]O[18O]O+ 1.761e-020 1.615e-020 -19.754 -19.792 -0.037 (0) Ca[14C]O2[18O] 2.896e-021 2.900e-021 -20.538 -20.538 0.001 (0) H[14C][18O]O[18O]- 1.664e-021 1.522e-021 -20.779 -20.818 -0.039 (0) H[14C]O[18O]2- 1.664e-021 1.522e-021 -20.779 -20.818 -0.039 (0) H[14C][18O]2O- 1.664e-021 1.522e-021 -20.779 -20.818 -0.039 (0) [14C]O2[18O]-2 1.485e-021 1.041e-021 -20.828 -20.983 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.976 -67.975 0.001 (0) [18O]2 0.000e+000 0.000e+000 -70.977 -70.976 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -18.72 -21.58 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 [14C]H4(g) -29.82 -32.68 -2.86 [14C]H4 [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] [18O]2(g) -68.69 -70.98 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -16.76 -19.62 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.25 -13.40 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.68 -65.58 -2.89 O2 O[18O](g) -65.38 -68.28 -2.89 O[18O] Reaction step 86. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 86 4.3000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 4.06e-002 Calcite 3.99e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.45e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 5.04e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.45e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.46e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.75e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 5.64e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.86e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.52e-015 5.52e-018 8.67e-014 Ca[14C]O2[18O](s) 2.17e-017 3.40e-020 5.34e-016 Ca[14C]O[18O]2(s) 4.45e-020 6.98e-023 1.10e-018 Ca[14C][18O]3(s) 3.04e-023 4.78e-026 7.50e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9843 permil R(13C) 1.11472e-002 -2.9524 permil R(14C) 8.76340e-014 7.4526 pmc R(18O) H2O(l) 1.99520e-003 -4.9858 permil R(18O) OH- 1.92124e-003 -41.873 permil R(18O) H3O+ 2.04134e-003 18.022 permil R(13C) CO2(aq) 1.10674e-002 -10.088 permil R(14C) CO2(aq) 8.63832e-014 7.3462 pmc R(18O) CO2(aq) 2.07917e-003 36.888 permil R(18O) HCO3- 1.99520e-003 -4.9858 permil R(13C) HCO3- 1.11637e-002 -1.4758 permil R(14C) HCO3- 8.78928e-014 7.4746 pmc R(18O) CO3-2 1.99520e-003 -4.9858 permil R(13C) CO3-2 1.11477e-002 -2.9087 permil R(14C) CO3-2 8.76407e-014 7.4532 pmc R(13C) CH4(aq) 1.10674e-002 -10.088 permil R(14C) CH4(aq) 8.63832e-014 7.3462 pmc R(18O) Calcite 2.05264e-003 23.661 permil R(13C) Calcite 1.11858e-002 0.50196 permil R(14C) Calcite 8.82413e-014 7.5042 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.3323e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6926e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -5.6621e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.510e-005 6.491e-005 [14C] 5.118e-016 5.103e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.669 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.216e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 6.880e-022 CH4 6.880e-022 6.891e-022 -21.162 -21.162 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.252e-014 H2 1.626e-014 1.629e-014 -13.789 -13.788 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -64.806 -64.805 0.001 (0) O[18O] 0.000e+000 0.000e+000 -67.205 -67.204 0.001 (0) [13C](-4) 7.614e-024 [13C]H4 7.614e-024 7.627e-024 -23.118 -23.118 0.001 (0) [13C](4) 6.510e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 5.943e-035 [14C]H4 5.943e-035 5.953e-035 -34.226 -34.225 0.001 (0) [14C](4) 5.118e-016 H[14C]O3- 4.134e-016 3.782e-016 -15.384 -15.422 -0.039 (0) [14C]O2 8.602e-017 8.616e-017 -16.065 -16.065 0.001 (0) CaH[14C]O3+ 8.730e-018 8.008e-018 -17.059 -17.096 -0.037 (0) H[14C][18O]O2- 8.248e-019 7.546e-019 -18.084 -18.122 -0.039 (0) H[14C]O[18O]O- 8.248e-019 7.546e-019 -18.084 -18.122 -0.039 (0) H[14C]O2[18O]- 8.248e-019 7.546e-019 -18.084 -18.122 -0.039 (0) Ca[14C]O3 4.786e-019 4.794e-019 -18.320 -18.319 0.001 (0) [14C]O[18O] 3.577e-019 3.583e-019 -18.446 -18.446 0.001 (0) [14C]O3-2 2.455e-019 1.720e-019 -18.610 -18.765 -0.155 (0) CaH[14C]O2[18O]+ 1.742e-020 1.598e-020 -19.759 -19.796 -0.037 (0) CaH[14C][18O]O2+ 1.742e-020 1.598e-020 -19.759 -19.796 -0.037 (0) CaH[14C]O[18O]O+ 1.742e-020 1.598e-020 -19.759 -19.796 -0.037 (0) Ca[14C]O2[18O] 2.865e-021 2.869e-021 -20.543 -20.542 0.001 (0) H[14C]O[18O]2- 1.646e-021 1.506e-021 -20.784 -20.822 -0.039 (0) H[14C][18O]2O- 1.646e-021 1.506e-021 -20.784 -20.822 -0.039 (0) H[14C][18O]O[18O]- 1.646e-021 1.506e-021 -20.784 -20.822 -0.039 (0) [14C]O2[18O]-2 1.469e-021 1.029e-021 -20.833 -20.987 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.205 -67.204 0.001 (0) [18O]2 0.000e+000 0.000e+000 -70.206 -70.205 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -20.26 -23.12 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 [14C]H4(g) -31.37 -34.23 -2.86 [14C]H4 [14C]O2(g) -14.60 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.98 -18.76 -1.79 [14C]O[18O] [18O]2(g) -67.92 -70.21 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -18.30 -21.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.64 -13.79 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -61.91 -64.81 -2.89 O2 O[18O](g) -64.61 -67.51 -2.89 O[18O] Reaction step 87. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 87 4.3500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 4.11e-002 Calcite 4.04e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.48e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 5.10e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.49e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.51e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.78e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 5.71e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.90e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.52e-015 5.41e-018 8.58e-014 Ca[14C]O2[18O](s) 2.17e-017 3.33e-020 5.28e-016 Ca[14C]O[18O]2(s) 4.45e-020 6.83e-023 1.08e-018 Ca[14C][18O]3(s) 3.05e-023 4.68e-026 7.42e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9842 permil R(13C) 1.11474e-002 -2.9358 permil R(14C) 8.66998e-014 7.3731 pmc R(18O) H2O(l) 1.99520e-003 -4.9857 permil R(18O) OH- 1.92124e-003 -41.873 permil R(18O) H3O+ 2.04134e-003 18.022 permil R(13C) CO2(aq) 1.10676e-002 -10.071 permil R(14C) CO2(aq) 8.54624e-014 7.2679 pmc R(18O) CO2(aq) 2.07917e-003 36.889 permil R(18O) HCO3- 1.99520e-003 -4.9857 permil R(13C) HCO3- 1.11639e-002 -1.4591 permil R(14C) HCO3- 8.69559e-014 7.3949 pmc R(18O) CO3-2 1.99520e-003 -4.9857 permil R(13C) CO3-2 1.11479e-002 -2.8921 permil R(14C) CO3-2 8.67065e-014 7.3737 pmc R(13C) CH4(aq) 1.10676e-002 -10.071 permil R(14C) CH4(aq) 8.54624e-014 7.2679 pmc R(18O) Calcite 2.05264e-003 23.661 permil R(13C) Calcite 1.11860e-002 0.51869 permil R(14C) Calcite 8.73007e-014 7.4242 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7017e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -2.7756e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -1.088e-011 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.510e-005 6.491e-005 [14C] 5.063e-016 5.048e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.102 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.217e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 2.007e-026 CH4 2.007e-026 2.010e-026 -25.698 -25.697 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 2.390e-015 H2 1.195e-015 1.197e-015 -14.923 -14.922 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -62.539 -62.538 0.001 (0) O[18O] 0.000e+000 0.000e+000 -64.938 -64.937 0.001 (0) [13C](-4) 2.221e-028 [13C]H4 2.221e-028 2.224e-028 -27.653 -27.653 0.001 (0) [13C](4) 6.510e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 1.715e-039 [14C]H4 1.715e-039 1.718e-039 -38.766 -38.765 0.001 (0) [14C](4) 5.063e-016 H[14C]O3- 4.090e-016 3.742e-016 -15.388 -15.427 -0.039 (0) [14C]O2 8.510e-017 8.524e-017 -16.070 -16.069 0.001 (0) CaH[14C]O3+ 8.637e-018 7.923e-018 -17.064 -17.101 -0.037 (0) H[14C][18O]O2- 8.160e-019 7.466e-019 -18.088 -18.127 -0.039 (0) H[14C]O[18O]O- 8.160e-019 7.466e-019 -18.088 -18.127 -0.039 (0) H[14C]O2[18O]- 8.160e-019 7.466e-019 -18.088 -18.127 -0.039 (0) Ca[14C]O3 4.735e-019 4.742e-019 -18.325 -18.324 0.001 (0) [14C]O[18O] 3.539e-019 3.545e-019 -18.451 -18.450 0.001 (0) [14C]O3-2 2.429e-019 1.701e-019 -18.615 -18.769 -0.155 (0) CaH[14C]O2[18O]+ 1.723e-020 1.581e-020 -19.764 -19.801 -0.037 (0) CaH[14C][18O]O2+ 1.723e-020 1.581e-020 -19.764 -19.801 -0.037 (0) CaH[14C]O[18O]O+ 1.723e-020 1.581e-020 -19.764 -19.801 -0.037 (0) Ca[14C]O2[18O] 2.834e-021 2.839e-021 -20.548 -20.547 0.001 (0) H[14C][18O]2O- 1.628e-021 1.490e-021 -20.788 -20.827 -0.039 (0) H[14C][18O]O[18O]- 1.628e-021 1.490e-021 -20.788 -20.827 -0.039 (0) H[14C]O[18O]2- 1.628e-021 1.490e-021 -20.788 -20.827 -0.039 (0) [14C]O2[18O]-2 1.454e-021 1.018e-021 -20.837 -20.992 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -64.938 -64.937 0.001 (0) [18O]2 0.000e+000 0.000e+000 -67.939 -67.938 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -24.79 -27.65 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 [14C]H4(g) -35.91 -38.77 -2.86 [14C]H4 [14C]O2(g) -14.60 -16.07 -1.47 [14C]O2 [14C]O[18O](g) -16.98 -18.77 -1.79 [14C]O[18O] [18O]2(g) -65.65 -67.94 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.13 -12.97 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.28 -7.57 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.07 -4.87 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -22.84 -25.70 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -11.77 -14.92 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -59.65 -62.54 -2.89 O2 O[18O](g) -62.35 -65.24 -2.89 O[18O] Reaction step 88. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 88 4.4000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 4.16e-002 Calcite 4.08e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.52e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 5.16e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.53e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.57e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.81e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 5.78e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 3.95e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.53e-015 5.29e-018 8.49e-014 Ca[14C]O2[18O](s) 2.17e-017 3.26e-020 5.23e-016 Ca[14C]O[18O]2(s) 4.46e-020 6.69e-023 1.07e-018 Ca[14C][18O]3(s) 3.05e-023 4.58e-026 7.34e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.984 permil R(13C) 1.11476e-002 -2.9195 permil R(14C) 8.57853e-014 7.2954 pmc R(18O) H2O(l) 1.99520e-003 -4.9856 permil R(18O) OH- 1.92124e-003 -41.873 permil R(18O) H3O+ 2.04134e-003 18.022 permil R(18O) O2(aq) 1.99520e-003 -4.9856 permil R(13C) CO2(aq) 1.10678e-002 -10.055 permil R(14C) CO2(aq) 8.45609e-014 7.1912 pmc R(18O) CO2(aq) 2.07917e-003 36.889 permil R(18O) HCO3- 1.99520e-003 -4.9856 permil R(13C) HCO3- 1.11641e-002 -1.4427 permil R(14C) HCO3- 8.60387e-014 7.3169 pmc R(18O) CO3-2 1.99520e-003 -4.9856 permil R(13C) CO3-2 1.11480e-002 -2.8758 permil R(14C) CO3-2 8.57919e-014 7.2959 pmc R(18O) Calcite 2.05264e-003 23.661 permil R(13C) Calcite 1.11862e-002 0.53506 permil R(14C) Calcite 8.63798e-014 7.3459 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2639e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -1.7764e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.625e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.510e-005 6.491e-005 [14C] 5.010e-016 4.995e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.024 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.216e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.707 -122.706 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.337e-039 H2 6.684e-040 6.695e-040 -39.175 -39.174 0.001 (0) O(0) 1.857e-014 O2 9.247e-015 9.262e-015 -14.034 -14.033 0.001 (0) O[18O] 3.690e-017 3.696e-017 -16.433 -16.432 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.663 -124.662 0.001 (0) [13C](4) 6.510e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.780 -135.779 0.001 (0) [14C](4) 5.010e-016 H[14C]O3- 4.047e-016 3.702e-016 -15.393 -15.432 -0.039 (0) [14C]O2 8.421e-017 8.434e-017 -16.075 -16.074 0.001 (0) CaH[14C]O3+ 8.546e-018 7.839e-018 -17.068 -17.106 -0.037 (0) H[14C][18O]O2- 8.074e-019 7.387e-019 -18.093 -18.132 -0.039 (0) H[14C]O[18O]O- 8.074e-019 7.387e-019 -18.093 -18.132 -0.039 (0) H[14C]O2[18O]- 8.074e-019 7.387e-019 -18.093 -18.132 -0.039 (0) Ca[14C]O3 4.685e-019 4.692e-019 -18.329 -18.329 0.001 (0) [14C]O[18O] 3.502e-019 3.507e-019 -18.456 -18.455 0.001 (0) [14C]O3-2 2.403e-019 1.684e-019 -18.619 -18.774 -0.155 (0) CaH[14C]O2[18O]+ 1.705e-020 1.564e-020 -19.768 -19.806 -0.037 (0) CaH[14C][18O]O2+ 1.705e-020 1.564e-020 -19.768 -19.806 -0.037 (0) CaH[14C]O[18O]O+ 1.705e-020 1.564e-020 -19.768 -19.806 -0.037 (0) Ca[14C]O2[18O] 2.804e-021 2.809e-021 -20.552 -20.551 0.001 (0) H[14C][18O]O[18O]- 1.611e-021 1.474e-021 -20.793 -20.832 -0.039 (0) H[14C]O[18O]2- 1.611e-021 1.474e-021 -20.793 -20.832 -0.039 (0) H[14C][18O]2O- 1.611e-021 1.474e-021 -20.793 -20.832 -0.039 (0) [14C]O2[18O]-2 1.438e-021 1.008e-021 -20.842 -20.997 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 3.697e-017 O[18O] 3.690e-017 3.696e-017 -16.433 -16.432 0.001 (0) [18O]2 3.681e-020 3.687e-020 -19.434 -19.433 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -121.80 -124.66 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 [14C]H4(g) -132.92 -135.78 -2.86 [14C]H4 [14C]O2(g) -14.61 -16.07 -1.47 [14C]O2 [14C]O[18O](g) -16.99 -18.77 -1.79 [14C]O[18O] [18O]2(g) -17.14 -19.43 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.13 -12.98 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.28 -7.58 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.07 -4.88 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.97 -10.28 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -119.85 -122.71 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.02 -39.17 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.14 -14.03 -2.89 O2 O[18O](g) -13.84 -16.73 -2.89 O[18O] Reaction step 89. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 89 4.4500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 4.21e-002 Calcite 4.13e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.55e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 5.22e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.57e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.62e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.85e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 5.84e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.00e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.53e-015 5.18e-018 8.40e-014 Ca[14C]O2[18O](s) 2.18e-017 3.19e-020 5.17e-016 Ca[14C]O[18O]2(s) 4.47e-020 6.55e-023 1.06e-018 Ca[14C][18O]3(s) 3.06e-023 4.48e-026 7.27e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9839 permil R(13C) 1.11477e-002 -2.9035 permil R(14C) 8.48899e-014 7.2192 pmc R(18O) H2O(l) 1.99520e-003 -4.9854 permil R(18O) OH- 1.92124e-003 -41.873 permil R(18O) H3O+ 2.04134e-003 18.023 permil R(18O) O2(aq) 1.99520e-003 -4.9854 permil R(13C) CO2(aq) 1.10680e-002 -10.039 permil R(14C) CO2(aq) 8.36783e-014 7.1162 pmc R(18O) CO2(aq) 2.07917e-003 36.889 permil R(18O) HCO3- 1.99520e-003 -4.9854 permil R(13C) HCO3- 1.11642e-002 -1.4267 permil R(14C) HCO3- 8.51407e-014 7.2405 pmc R(18O) CO3-2 1.99520e-003 -4.9854 permil R(13C) CO3-2 1.11482e-002 -2.8598 permil R(14C) CO3-2 8.48965e-014 7.2198 pmc R(18O) Calcite 2.05265e-003 23.661 permil R(13C) Calcite 1.11864e-002 0.5511 permil R(14C) Calcite 8.54783e-014 7.2693 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2655e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6528e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.510e-005 6.491e-005 [14C] 4.957e-016 4.943e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 10.989 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.218e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.421 -122.420 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.576e-039 H2 7.879e-040 7.892e-040 -39.104 -39.103 0.001 (0) O(0) 1.336e-014 O2 6.655e-015 6.666e-015 -14.177 -14.176 0.001 (0) O[18O] 2.655e-017 2.660e-017 -16.576 -16.575 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.377 -124.376 0.001 (0) [13C](4) 6.510e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.498 -135.498 0.001 (0) [14C](4) 4.957e-016 H[14C]O3- 4.005e-016 3.664e-016 -15.397 -15.436 -0.039 (0) [14C]O2 8.333e-017 8.346e-017 -16.079 -16.079 0.001 (0) CaH[14C]O3+ 8.456e-018 7.757e-018 -17.073 -17.110 -0.037 (0) H[14C][18O]O2- 7.990e-019 7.310e-019 -18.097 -18.136 -0.039 (0) H[14C]O[18O]O- 7.990e-019 7.310e-019 -18.097 -18.136 -0.039 (0) H[14C]O2[18O]- 7.990e-019 7.310e-019 -18.097 -18.136 -0.039 (0) Ca[14C]O3 4.636e-019 4.643e-019 -18.334 -18.333 0.001 (0) [14C]O[18O] 3.465e-019 3.471e-019 -18.460 -18.460 0.001 (0) [14C]O3-2 2.378e-019 1.666e-019 -18.624 -18.778 -0.155 (0) CaH[14C]O2[18O]+ 1.687e-020 1.548e-020 -19.773 -19.810 -0.037 (0) CaH[14C][18O]O2+ 1.687e-020 1.548e-020 -19.773 -19.810 -0.037 (0) CaH[14C]O[18O]O+ 1.687e-020 1.548e-020 -19.773 -19.810 -0.037 (0) Ca[14C]O2[18O] 2.775e-021 2.779e-021 -20.557 -20.556 0.001 (0) H[14C]O[18O]2- 1.594e-021 1.458e-021 -20.797 -20.836 -0.039 (0) H[14C][18O]2O- 1.594e-021 1.458e-021 -20.797 -20.836 -0.039 (0) H[14C][18O]O[18O]- 1.594e-021 1.458e-021 -20.797 -20.836 -0.039 (0) [14C]O2[18O]-2 1.423e-021 9.972e-022 -20.847 -21.001 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 2.661e-017 O[18O] 2.655e-017 2.660e-017 -16.576 -16.575 0.001 (0) [18O]2 2.649e-020 2.653e-020 -19.577 -19.576 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -121.52 -124.38 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.97 -21.48 -1.50 [14C][18O]2 [14C]H4(g) -132.64 -135.50 -2.86 [14C]H4 [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 [14C]O[18O](g) -16.99 -18.78 -1.79 [14C]O[18O] [18O]2(g) -17.29 -19.58 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.14 -12.98 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.29 -7.58 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.08 -4.88 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.97 -10.28 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -119.56 -122.42 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -35.95 -39.10 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.28 -14.18 -2.89 O2 O[18O](g) -13.98 -16.88 -2.89 O[18O] Reaction step 90. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 90 4.5000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 4.26e-002 Calcite 4.18e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.58e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 5.29e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.62e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.68e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.88e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 5.91e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.05e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.54e-015 5.07e-018 8.31e-014 Ca[14C]O2[18O](s) 2.18e-017 3.13e-020 5.12e-016 Ca[14C]O[18O]2(s) 4.47e-020 6.42e-023 1.05e-018 Ca[14C][18O]3(s) 3.06e-023 4.39e-026 7.19e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9838 permil R(13C) 1.11479e-002 -2.8878 permil R(14C) 8.40130e-014 7.1446 pmc R(18O) H2O(l) 1.99520e-003 -4.9853 permil R(18O) OH- 1.92124e-003 -41.873 permil R(18O) H3O+ 2.04134e-003 18.023 permil R(18O) O2(aq) 1.99520e-003 -4.9853 permil R(13C) CO2(aq) 1.10681e-002 -10.024 permil R(14C) CO2(aq) 8.28140e-014 7.0427 pmc R(18O) CO2(aq) 2.07917e-003 36.889 permil R(18O) HCO3- 1.99520e-003 -4.9853 permil R(13C) HCO3- 1.11644e-002 -1.4111 permil R(14C) HCO3- 8.42612e-014 7.1658 pmc R(18O) CO3-2 1.99520e-003 -4.9853 permil R(13C) CO3-2 1.11484e-002 -2.8441 permil R(14C) CO3-2 8.40195e-014 7.1452 pmc R(18O) Calcite 2.05265e-003 23.661 permil R(13C) Calcite 1.11865e-002 0.5668 permil R(14C) Calcite 8.45953e-014 7.1942 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2412e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.645e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.510e-005 6.491e-005 [14C] 4.906e-016 4.892e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.059 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.216e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.987 -122.986 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.138e-039 H2 5.688e-040 5.697e-040 -39.245 -39.244 0.001 (0) O(0) 2.564e-014 O2 1.277e-014 1.279e-014 -13.894 -13.893 0.001 (0) O[18O] 5.096e-017 5.104e-017 -16.293 -16.292 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.943 -124.942 0.001 (0) [13C](4) 6.510e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.069 -136.068 0.001 (0) [14C](4) 4.906e-016 H[14C]O3- 3.963e-016 3.626e-016 -15.402 -15.441 -0.039 (0) [14C]O2 8.247e-017 8.260e-017 -16.084 -16.083 0.001 (0) CaH[14C]O3+ 8.369e-018 7.677e-018 -17.077 -17.115 -0.037 (0) H[14C][18O]O2- 7.907e-019 7.234e-019 -18.102 -18.141 -0.039 (0) H[14C]O[18O]O- 7.907e-019 7.234e-019 -18.102 -18.141 -0.039 (0) H[14C]O2[18O]- 7.907e-019 7.234e-019 -18.102 -18.141 -0.039 (0) Ca[14C]O3 4.588e-019 4.595e-019 -18.338 -18.338 0.001 (0) [14C]O[18O] 3.429e-019 3.435e-019 -18.465 -18.464 0.001 (0) [14C]O3-2 2.354e-019 1.649e-019 -18.628 -18.783 -0.155 (0) CaH[14C]O2[18O]+ 1.670e-020 1.532e-020 -19.777 -19.815 -0.037 (0) CaH[14C][18O]O2+ 1.670e-020 1.532e-020 -19.777 -19.815 -0.037 (0) CaH[14C]O[18O]O+ 1.670e-020 1.532e-020 -19.777 -19.815 -0.037 (0) Ca[14C]O2[18O] 2.746e-021 2.751e-021 -20.561 -20.561 0.001 (0) H[14C][18O]2O- 1.578e-021 1.443e-021 -20.802 -20.841 -0.039 (0) H[14C][18O]O[18O]- 1.578e-021 1.443e-021 -20.802 -20.841 -0.039 (0) H[14C]O[18O]2- 1.578e-021 1.443e-021 -20.802 -20.841 -0.039 (0) [14C]O2[18O]-2 1.409e-021 9.869e-022 -20.851 -21.006 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 5.106e-017 O[18O] 5.096e-017 5.104e-017 -16.293 -16.292 0.001 (0) [18O]2 5.084e-020 5.092e-020 -19.294 -19.293 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.08 -124.94 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.98 -21.48 -1.50 [14C][18O]2 [14C]H4(g) -133.21 -136.07 -2.86 [14C]H4 [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 [14C]O[18O](g) -17.00 -18.78 -1.79 [14C]O[18O] [18O]2(g) -17.00 -19.29 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.14 -12.99 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.29 -7.59 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.08 -4.89 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.98 -10.29 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.13 -122.99 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.09 -39.24 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.00 -13.89 -2.89 O2 O[18O](g) -13.70 -16.59 -2.89 O[18O] Reaction step 91. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 91 4.5500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 4.31e-002 Calcite 4.23e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.61e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 5.35e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.66e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.73e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.92e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 5.98e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.09e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.54e-015 4.97e-018 8.23e-014 Ca[14C]O2[18O](s) 2.18e-017 3.06e-020 5.07e-016 Ca[14C]O[18O]2(s) 4.48e-020 6.28e-023 1.04e-018 Ca[14C][18O]3(s) 3.06e-023 4.30e-026 7.12e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9836 permil R(13C) 1.11481e-002 -2.8725 permil R(14C) 8.31541e-014 7.0716 pmc R(18O) H2O(l) 1.99520e-003 -4.9851 permil R(18O) OH- 1.92124e-003 -41.873 permil R(18O) H3O+ 2.04134e-003 18.023 permil R(18O) O2(aq) 1.99520e-003 -4.9851 permil R(13C) CO2(aq) 1.10683e-002 -10.009 permil R(14C) CO2(aq) 8.19673e-014 6.9707 pmc R(18O) CO2(aq) 2.07917e-003 36.889 permil R(18O) HCO3- 1.99520e-003 -4.9851 permil R(13C) HCO3- 1.11646e-002 -1.3957 permil R(14C) HCO3- 8.33997e-014 7.0925 pmc R(18O) CO3-2 1.99520e-003 -4.9851 permil R(13C) CO3-2 1.11486e-002 -2.8288 permil R(14C) CO3-2 8.31605e-014 7.0721 pmc R(18O) Calcite 2.05265e-003 23.661 permil R(13C) Calcite 1.11867e-002 0.58218 permil R(14C) Calcite 8.37304e-014 7.1206 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2866e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5917e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.510e-005 6.491e-005 [14C] 4.856e-016 4.842e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.106 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.217e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.360 -123.360 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 9.177e-040 H2 4.588e-040 4.596e-040 -39.338 -39.338 0.001 (0) O(0) 3.940e-014 O2 1.962e-014 1.966e-014 -13.707 -13.707 0.001 (0) O[18O] 7.831e-017 7.844e-017 -16.106 -16.105 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.316 -125.315 0.001 (0) [13C](4) 6.510e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.447 -136.446 0.001 (0) [14C](4) 4.856e-016 H[14C]O3- 3.923e-016 3.589e-016 -15.406 -15.445 -0.039 (0) [14C]O2 8.162e-017 8.176e-017 -16.088 -16.087 0.001 (0) CaH[14C]O3+ 8.283e-018 7.599e-018 -17.082 -17.119 -0.037 (0) H[14C][18O]O2- 7.827e-019 7.160e-019 -18.106 -18.145 -0.039 (0) H[14C]O[18O]O- 7.827e-019 7.160e-019 -18.106 -18.145 -0.039 (0) H[14C]O2[18O]- 7.827e-019 7.160e-019 -18.106 -18.145 -0.039 (0) Ca[14C]O3 4.541e-019 4.548e-019 -18.343 -18.342 0.001 (0) [14C]O[18O] 3.394e-019 3.400e-019 -18.469 -18.469 0.001 (0) [14C]O3-2 2.329e-019 1.632e-019 -18.633 -18.787 -0.155 (0) CaH[14C]O2[18O]+ 1.653e-020 1.516e-020 -19.782 -19.819 -0.037 (0) CaH[14C][18O]O2+ 1.653e-020 1.516e-020 -19.782 -19.819 -0.037 (0) CaH[14C]O[18O]O+ 1.653e-020 1.516e-020 -19.782 -19.819 -0.037 (0) Ca[14C]O2[18O] 2.718e-021 2.723e-021 -20.566 -20.565 0.001 (0) H[14C][18O]O[18O]- 1.562e-021 1.429e-021 -20.806 -20.845 -0.039 (0) H[14C]O[18O]2- 1.562e-021 1.429e-021 -20.806 -20.845 -0.039 (0) H[14C][18O]2O- 1.562e-021 1.429e-021 -20.806 -20.845 -0.039 (0) [14C]O2[18O]-2 1.394e-021 9.768e-022 -20.856 -21.010 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 7.846e-017 O[18O] 7.831e-017 7.844e-017 -16.106 -16.105 0.001 (0) [18O]2 7.812e-020 7.825e-020 -19.107 -19.107 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.46 -125.32 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.98 -21.49 -1.50 [14C][18O]2 [14C]H4(g) -133.59 -136.45 -2.86 [14C]H4 [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] [18O]2(g) -16.82 -19.11 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.15 -12.99 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.30 -7.59 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.08 -4.89 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.98 -10.29 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.50 -123.36 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.19 -39.34 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.81 -13.71 -2.89 O2 O[18O](g) -13.51 -16.41 -2.89 O[18O] Reaction step 92. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 92 4.6000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 4.36e-002 Calcite 4.28e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.64e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 5.41e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.70e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.79e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.95e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.05e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.14e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.55e-015 4.87e-018 8.15e-014 Ca[14C]O2[18O](s) 2.18e-017 3.00e-020 5.02e-016 Ca[14C]O[18O]2(s) 4.48e-020 6.16e-023 1.03e-018 Ca[14C][18O]3(s) 3.07e-023 4.21e-026 7.05e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9835 permil R(13C) 1.11483e-002 -2.8575 permil R(14C) 8.23125e-014 7 pmc R(18O) H2O(l) 1.99520e-003 -4.985 permil R(18O) OH- 1.92124e-003 -41.873 permil R(18O) H3O+ 2.04134e-003 18.023 permil R(18O) O2(aq) 1.99520e-003 -4.985 permil R(13C) CO2(aq) 1.10685e-002 -9.9936 permil R(14C) CO2(aq) 8.11377e-014 6.9001 pmc R(18O) CO2(aq) 2.07917e-003 36.889 permil R(18O) HCO3- 1.99520e-003 -4.985 permil R(13C) HCO3- 1.11648e-002 -1.3807 permil R(14C) HCO3- 8.25556e-014 7.0207 pmc R(18O) CO3-2 1.99520e-003 -4.985 permil R(13C) CO3-2 1.11487e-002 -2.8138 permil R(14C) CO3-2 8.23189e-014 7.0006 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.11869e-002 0.59725 permil R(14C) Calcite 8.28830e-014 7.0485 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2425e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6909e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.510e-005 6.491e-005 [14C] 4.807e-016 4.793e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.057 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.220e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.968 -122.968 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.150e-039 H2 5.750e-040 5.759e-040 -39.240 -39.240 0.001 (0) O(0) 2.509e-014 O2 1.250e-014 1.252e-014 -13.903 -13.903 0.001 (0) O[18O] 4.986e-017 4.995e-017 -16.302 -16.302 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.924 -124.923 0.001 (0) [13C](4) 6.510e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.059 -136.058 0.001 (0) [14C](4) 4.807e-016 H[14C]O3- 3.883e-016 3.552e-016 -15.411 -15.449 -0.039 (0) [14C]O2 8.080e-017 8.093e-017 -16.093 -16.092 0.001 (0) CaH[14C]O3+ 8.200e-018 7.522e-018 -17.086 -17.124 -0.037 (0) H[14C][18O]O2- 7.747e-019 7.088e-019 -18.111 -18.149 -0.039 (0) H[14C]O[18O]O- 7.747e-019 7.088e-019 -18.111 -18.149 -0.039 (0) H[14C]O2[18O]- 7.747e-019 7.088e-019 -18.111 -18.149 -0.039 (0) Ca[14C]O3 4.495e-019 4.502e-019 -18.347 -18.347 0.001 (0) [14C]O[18O] 3.360e-019 3.365e-019 -18.474 -18.473 0.001 (0) [14C]O3-2 2.306e-019 1.615e-019 -18.637 -18.792 -0.155 (0) CaH[14C]O2[18O]+ 1.636e-020 1.501e-020 -19.786 -19.824 -0.037 (0) CaH[14C][18O]O2+ 1.636e-020 1.501e-020 -19.786 -19.824 -0.037 (0) CaH[14C]O[18O]O+ 1.636e-020 1.501e-020 -19.786 -19.824 -0.037 (0) Ca[14C]O2[18O] 2.691e-021 2.695e-021 -20.570 -20.569 0.001 (0) H[14C]O[18O]2- 1.546e-021 1.414e-021 -20.811 -20.849 -0.039 (0) H[14C][18O]2O- 1.546e-021 1.414e-021 -20.811 -20.849 -0.039 (0) H[14C][18O]O[18O]- 1.546e-021 1.414e-021 -20.811 -20.849 -0.039 (0) [14C]O2[18O]-2 1.380e-021 9.669e-022 -20.860 -21.015 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 4.996e-017 O[18O] 4.986e-017 4.995e-017 -16.302 -16.302 0.001 (0) [18O]2 4.974e-020 4.983e-020 -19.303 -19.303 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.06 -124.92 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.99 -21.49 -1.50 [14C][18O]2 [14C]H4(g) -133.20 -136.06 -2.86 [14C]H4 [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] [18O]2(g) -17.01 -19.30 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.15 -13.00 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.11 -122.97 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.09 -39.24 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.01 -13.90 -2.89 O2 O[18O](g) -13.71 -16.60 -2.89 O[18O] Reaction step 93. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 93 4.6500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 4.41e-002 Calcite 4.33e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.67e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 5.47e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.74e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.84e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 2.98e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.12e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.19e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.55e-015 4.77e-018 8.06e-014 Ca[14C]O2[18O](s) 2.19e-017 2.94e-020 4.97e-016 Ca[14C]O[18O]2(s) 4.49e-020 6.03e-023 1.02e-018 Ca[14C][18O]3(s) 3.07e-023 4.13e-026 6.97e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9833 permil R(13C) 1.11484e-002 -2.8428 permil R(14C) 8.14878e-014 6.9299 pmc R(18O) H2O(l) 1.99520e-003 -4.9849 permil R(18O) OH- 1.92124e-003 -41.872 permil R(18O) H3O+ 2.04134e-003 18.023 permil R(18O) O2(aq) 1.99520e-003 -4.9849 permil R(13C) CO2(aq) 1.10686e-002 -9.979 permil R(14C) CO2(aq) 8.03248e-014 6.831 pmc R(18O) CO2(aq) 2.07917e-003 36.889 permil R(18O) HCO3- 1.99520e-003 -4.9849 permil R(13C) HCO3- 1.11649e-002 -1.3659 permil R(14C) HCO3- 8.17285e-014 6.9504 pmc R(18O) CO3-2 1.99520e-003 -4.9849 permil R(13C) CO3-2 1.11489e-002 -2.7991 permil R(14C) CO3-2 8.14941e-014 6.9304 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.11870e-002 0.61202 permil R(14C) Calcite 8.20526e-014 6.9779 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.27e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -7.6605e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6616e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.511e-005 6.492e-005 [14C] 4.759e-016 4.745e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.084 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.220e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.183 -123.183 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.016e-039 H2 5.081e-040 5.089e-040 -39.294 -39.293 0.001 (0) O(0) 3.214e-014 O2 1.601e-014 1.603e-014 -13.796 -13.795 0.001 (0) O[18O] 6.387e-017 6.397e-017 -16.195 -16.194 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.139 -125.138 0.001 (0) [13C](4) 6.511e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.278 -136.278 0.001 (0) [14C](4) 4.759e-016 H[14C]O3- 3.844e-016 3.517e-016 -15.415 -15.454 -0.039 (0) [14C]O2 7.999e-017 8.012e-017 -16.097 -16.096 0.001 (0) CaH[14C]O3+ 8.117e-018 7.446e-018 -17.091 -17.128 -0.037 (0) H[14C][18O]O2- 7.670e-019 7.017e-019 -18.115 -18.154 -0.039 (0) H[14C]O[18O]O- 7.670e-019 7.017e-019 -18.115 -18.154 -0.039 (0) H[14C]O2[18O]- 7.670e-019 7.017e-019 -18.115 -18.154 -0.039 (0) Ca[14C]O3 4.450e-019 4.457e-019 -18.352 -18.351 0.001 (0) [14C]O[18O] 3.326e-019 3.332e-019 -18.478 -18.477 0.001 (0) [14C]O3-2 2.283e-019 1.599e-019 -18.642 -18.796 -0.155 (0) CaH[14C]O2[18O]+ 1.620e-020 1.486e-020 -19.791 -19.828 -0.037 (0) CaH[14C][18O]O2+ 1.620e-020 1.486e-020 -19.791 -19.828 -0.037 (0) CaH[14C]O[18O]O+ 1.620e-020 1.486e-020 -19.791 -19.828 -0.037 (0) Ca[14C]O2[18O] 2.664e-021 2.668e-021 -20.575 -20.574 0.001 (0) H[14C][18O]2O- 1.530e-021 1.400e-021 -20.815 -20.854 -0.039 (0) H[14C][18O]O[18O]- 1.530e-021 1.400e-021 -20.815 -20.854 -0.039 (0) H[14C]O[18O]2- 1.530e-021 1.400e-021 -20.815 -20.854 -0.039 (0) [14C]O2[18O]-2 1.366e-021 9.572e-022 -20.864 -21.019 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 6.399e-017 O[18O] 6.387e-017 6.397e-017 -16.195 -16.194 0.001 (0) [18O]2 6.371e-020 6.382e-020 -19.196 -19.195 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.28 -125.14 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 [14C]H4(g) -133.42 -136.28 -2.86 [14C]H4 [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] [18O]2(g) -16.90 -19.20 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.16 -13.00 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.32 -123.18 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.14 -39.29 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.90 -13.80 -2.89 O2 O[18O](g) -13.60 -16.50 -2.89 O[18O] Reaction step 94. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 94 4.7000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 4.46e-002 Calcite 4.38e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.70e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 5.54e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.79e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.90e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.02e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.19e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.24e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.56e-015 4.68e-018 7.98e-014 Ca[14C]O2[18O](s) 2.19e-017 2.88e-020 4.92e-016 Ca[14C]O[18O]2(s) 4.50e-020 5.91e-023 1.01e-018 Ca[14C][18O]3(s) 3.08e-023 4.05e-026 6.91e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9832 permil R(13C) 1.11486e-002 -2.8283 permil R(14C) 8.06795e-014 6.8612 pmc R(18O) H2O(l) 1.99520e-003 -4.9847 permil R(18O) OH- 1.92124e-003 -41.872 permil R(18O) H3O+ 2.04134e-003 18.023 permil R(18O) O2(aq) 1.99520e-003 -4.9847 permil R(13C) CO2(aq) 1.10688e-002 -9.9647 permil R(14C) CO2(aq) 7.95280e-014 6.7632 pmc R(18O) CO2(aq) 2.07917e-003 36.89 permil R(18O) HCO3- 1.99520e-003 -4.9847 permil R(13C) HCO3- 1.11651e-002 -1.3515 permil R(14C) HCO3- 8.09178e-014 6.8814 pmc R(18O) CO3-2 1.99520e-003 -4.9847 permil R(13C) CO3-2 1.11491e-002 -2.7846 permil R(14C) CO3-2 8.06857e-014 6.8617 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.11872e-002 0.6265 permil R(14C) Calcite 8.12386e-014 6.9087 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2738e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 0 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6328e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.511e-005 6.492e-005 [14C] 4.712e-016 4.698e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 10.799 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.217e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -120.901 -120.900 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 3.780e-039 H2 1.890e-039 1.893e-039 -38.724 -38.723 0.001 (0) O(0) 2.322e-015 O2 1.156e-015 1.158e-015 -14.937 -14.936 0.001 (0) O[18O] 4.614e-018 4.622e-018 -17.336 -17.335 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -122.857 -122.856 0.001 (0) [13C](4) 6.511e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -134.000 -134.000 0.001 (0) [14C](4) 4.712e-016 H[14C]O3- 3.806e-016 3.482e-016 -15.420 -15.458 -0.039 (0) [14C]O2 7.919e-017 7.932e-017 -16.101 -16.101 0.001 (0) CaH[14C]O3+ 8.037e-018 7.373e-018 -17.095 -17.132 -0.037 (0) H[14C][18O]O2- 7.594e-019 6.947e-019 -18.120 -18.158 -0.039 (0) H[14C]O[18O]O- 7.594e-019 6.947e-019 -18.120 -18.158 -0.039 (0) H[14C]O2[18O]- 7.594e-019 6.947e-019 -18.120 -18.158 -0.039 (0) Ca[14C]O3 4.406e-019 4.413e-019 -18.356 -18.355 0.001 (0) [14C]O[18O] 3.293e-019 3.299e-019 -18.482 -18.482 0.001 (0) [14C]O3-2 2.260e-019 1.583e-019 -18.646 -18.800 -0.155 (0) CaH[14C]O2[18O]+ 1.604e-020 1.471e-020 -19.795 -19.832 -0.037 (0) CaH[14C][18O]O2+ 1.604e-020 1.471e-020 -19.795 -19.832 -0.037 (0) CaH[14C]O[18O]O+ 1.604e-020 1.471e-020 -19.795 -19.832 -0.037 (0) Ca[14C]O2[18O] 2.637e-021 2.642e-021 -20.579 -20.578 0.001 (0) H[14C][18O]O[18O]- 1.515e-021 1.386e-021 -20.820 -20.858 -0.039 (0) H[14C]O[18O]2- 1.515e-021 1.386e-021 -20.820 -20.858 -0.039 (0) H[14C][18O]2O- 1.515e-021 1.386e-021 -20.820 -20.858 -0.039 (0) [14C]O2[18O]-2 1.353e-021 9.477e-022 -20.869 -21.023 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 4.624e-018 O[18O] 4.614e-018 4.622e-018 -17.336 -17.335 0.001 (0) [18O]2 4.603e-021 4.611e-021 -20.337 -20.336 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -120.00 -122.86 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 [14C]H4(g) -131.14 -134.00 -2.86 [14C]H4 [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] [18O]2(g) -18.05 -20.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.16 -13.01 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.31 -7.61 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.10 -4.91 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -118.04 -120.90 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -35.57 -38.72 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -12.04 -14.94 -2.89 O2 O[18O](g) -14.74 -17.64 -2.89 O[18O] Reaction step 95. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 95 4.7500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 4.51e-002 Calcite 4.43e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.73e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 5.60e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.83e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 4.95e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.05e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.26e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.28e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.56e-015 4.59e-018 7.91e-014 Ca[14C]O2[18O](s) 2.19e-017 2.82e-020 4.87e-016 Ca[14C]O[18O]2(s) 4.50e-020 5.80e-023 9.99e-019 Ca[14C][18O]3(s) 3.08e-023 3.97e-026 6.84e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9831 permil R(13C) 1.11487e-002 -2.8142 permil R(14C) 7.98870e-014 6.7938 pmc R(18O) H2O(l) 1.99520e-003 -4.9846 permil R(18O) OH- 1.92124e-003 -41.872 permil R(18O) H3O+ 2.04134e-003 18.023 permil R(13C) CO2(aq) 1.10690e-002 -9.9506 permil R(14C) CO2(aq) 7.87468e-014 6.6968 pmc R(18O) CO2(aq) 2.07917e-003 36.89 permil R(18O) HCO3- 1.99520e-003 -4.9846 permil R(13C) HCO3- 1.11652e-002 -1.3373 permil R(14C) HCO3- 8.01230e-014 6.8138 pmc R(18O) CO3-2 1.99520e-003 -4.9846 permil R(13C) CO3-2 1.11492e-002 -2.7705 permil R(14C) CO3-2 7.98932e-014 6.7943 pmc R(13C) CH4(aq) 1.10690e-002 -9.9506 permil R(14C) CH4(aq) 7.87468e-014 6.6968 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.11874e-002 0.64069 permil R(14C) Calcite 8.04407e-014 6.8408 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5835e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.511e-005 6.492e-005 [14C] 4.665e-016 4.652e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.522 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.285e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 4.575e-023 CH4 4.575e-023 4.583e-023 -22.340 -22.339 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.651e-014 H2 8.257e-015 8.271e-015 -14.083 -14.082 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -64.218 -64.217 0.001 (0) O[18O] 0.000e+000 0.000e+000 -66.617 -66.616 0.001 (0) [13C](-4) 5.064e-025 [13C]H4 5.064e-025 5.073e-025 -24.295 -24.295 0.001 (0) [13C](4) 6.511e-005 H[13C]O3- 5.252e-005 4.804e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 3.603e-036 [14C]H4 3.603e-036 3.609e-036 -35.443 -35.443 0.001 (0) [14C](4) 4.665e-016 H[14C]O3- 3.769e-016 3.448e-016 -15.424 -15.462 -0.039 (0) [14C]O2 7.842e-017 7.855e-017 -16.106 -16.105 0.001 (0) CaH[14C]O3+ 7.958e-018 7.300e-018 -17.099 -17.137 -0.037 (0) H[14C][18O]O2- 7.519e-019 6.879e-019 -18.124 -18.162 -0.039 (0) H[14C]O[18O]O- 7.519e-019 6.879e-019 -18.124 -18.162 -0.039 (0) H[14C]O2[18O]- 7.519e-019 6.879e-019 -18.124 -18.162 -0.039 (0) Ca[14C]O3 4.363e-019 4.370e-019 -18.360 -18.360 0.001 (0) [14C]O[18O] 3.261e-019 3.266e-019 -18.487 -18.486 0.001 (0) [14C]O3-2 2.238e-019 1.568e-019 -18.650 -18.805 -0.155 (0) CaH[14C]O2[18O]+ 1.588e-020 1.457e-020 -19.799 -19.837 -0.037 (0) CaH[14C][18O]O2+ 1.588e-020 1.457e-020 -19.799 -19.837 -0.037 (0) CaH[14C]O[18O]O+ 1.588e-020 1.457e-020 -19.799 -19.837 -0.037 (0) Ca[14C]O2[18O] 2.611e-021 2.616e-021 -20.583 -20.582 0.001 (0) H[14C]O[18O]2- 1.500e-021 1.372e-021 -20.824 -20.862 -0.039 (0) H[14C][18O]2O- 1.500e-021 1.372e-021 -20.824 -20.862 -0.039 (0) H[14C][18O]O[18O]- 1.500e-021 1.372e-021 -20.824 -20.862 -0.039 (0) [14C]O2[18O]-2 1.340e-021 9.384e-022 -20.873 -21.028 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -66.617 -66.616 0.001 (0) [18O]2 0.000e+000 0.000e+000 -69.618 -69.617 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -21.43 -24.29 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 [14C]H4(g) -32.58 -35.44 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.02 -18.80 -1.79 [14C]O[18O] [18O]2(g) -67.33 -69.62 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.17 -13.01 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.31 -7.61 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.10 -4.91 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -19.48 -22.34 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.93 -14.08 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -61.32 -64.22 -2.89 O2 O[18O](g) -64.02 -66.92 -2.89 O[18O] Reaction step 96. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 96 4.8000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 4.56e-002 Calcite 4.48e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.76e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 5.66e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.87e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.01e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.08e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.33e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.33e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.57e-015 4.50e-018 7.83e-014 Ca[14C]O2[18O](s) 2.20e-017 2.77e-020 4.82e-016 Ca[14C]O[18O]2(s) 4.51e-020 5.69e-023 9.90e-019 Ca[14C][18O]3(s) 3.08e-023 3.89e-026 6.77e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9829 permil R(13C) 1.11489e-002 -2.8003 permil R(14C) 7.91099e-014 6.7277 pmc R(18O) H2O(l) 1.99521e-003 -4.9844 permil R(18O) OH- 1.92124e-003 -41.872 permil R(18O) H3O+ 2.04134e-003 18.024 permil R(13C) CO2(aq) 1.10691e-002 -9.9369 permil R(14C) CO2(aq) 7.79809e-014 6.6317 pmc R(18O) CO2(aq) 2.07917e-003 36.89 permil R(18O) HCO3- 1.99521e-003 -4.9844 permil R(13C) HCO3- 1.11654e-002 -1.3234 permil R(14C) HCO3- 7.93436e-014 6.7476 pmc R(18O) CO3-2 1.99521e-003 -4.9844 permil R(13C) CO3-2 1.11494e-002 -2.7566 permil R(14C) CO3-2 7.91160e-014 6.7282 pmc R(13C) CH4(aq) 1.10691e-002 -9.9369 permil R(14C) CH4(aq) 7.79809e-014 6.6317 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.11875e-002 0.6546 permil R(14C) Calcite 7.96582e-014 6.7743 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.5535e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6058e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 5.9952e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -8.4377e-012 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.511e-005 6.492e-005 [14C] 4.620e-016 4.606e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = -1.443 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.284e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 1.077e-023 CH4 1.077e-023 1.079e-023 -22.968 -22.967 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.150e-014 H2 5.752e-015 5.761e-015 -14.240 -14.239 0.001 (0) O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -63.903 -63.903 0.001 (0) O[18O] 0.000e+000 0.000e+000 -66.302 -66.302 0.001 (0) [13C](-4) 1.192e-025 [13C]H4 1.192e-025 1.194e-025 -24.924 -24.923 0.001 (0) [13C](4) 6.511e-005 H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 8.399e-037 [14C]H4 8.399e-037 8.413e-037 -36.076 -36.075 0.001 (0) [14C](4) 4.620e-016 H[14C]O3- 3.732e-016 3.414e-016 -15.428 -15.467 -0.039 (0) [14C]O2 7.765e-017 7.778e-017 -16.110 -16.109 0.001 (0) CaH[14C]O3+ 7.881e-018 7.229e-018 -17.103 -17.141 -0.037 (0) H[14C][18O]O2- 7.446e-019 6.812e-019 -18.128 -18.167 -0.039 (0) H[14C]O[18O]O- 7.446e-019 6.812e-019 -18.128 -18.167 -0.039 (0) H[14C]O2[18O]- 7.446e-019 6.812e-019 -18.128 -18.167 -0.039 (0) Ca[14C]O3 4.320e-019 4.327e-019 -18.364 -18.364 0.001 (0) [14C]O[18O] 3.229e-019 3.234e-019 -18.491 -18.490 0.001 (0) [14C]O3-2 2.216e-019 1.553e-019 -18.654 -18.809 -0.155 (0) CaH[14C]O2[18O]+ 1.572e-020 1.442e-020 -19.803 -19.841 -0.037 (0) CaH[14C][18O]O2+ 1.572e-020 1.442e-020 -19.803 -19.841 -0.037 (0) CaH[14C]O[18O]O+ 1.572e-020 1.442e-020 -19.803 -19.841 -0.037 (0) Ca[14C]O2[18O] 2.586e-021 2.590e-021 -20.587 -20.587 0.001 (0) H[14C][18O]2O- 1.486e-021 1.359e-021 -20.828 -20.867 -0.039 (0) H[14C][18O]O[18O]- 1.486e-021 1.359e-021 -20.828 -20.867 -0.039 (0) H[14C]O[18O]2- 1.486e-021 1.359e-021 -20.828 -20.867 -0.039 (0) [14C]O2[18O]-2 1.327e-021 9.293e-022 -20.877 -21.032 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -66.302 -66.302 0.001 (0) [18O]2 0.000e+000 0.000e+000 -69.304 -69.303 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -22.06 -24.92 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 [14C]H4(g) -33.22 -36.08 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 [14C]O[18O](g) -17.02 -18.81 -1.79 [14C]O[18O] [18O]2(g) -67.01 -69.30 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.17 -13.01 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.32 -7.61 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.11 -4.91 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -20.11 -22.97 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -11.09 -14.24 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -61.01 -63.90 -2.89 O2 O[18O](g) -63.71 -66.60 -2.89 O[18O] Reaction step 97. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 97 4.8500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 4.61e-002 Calcite 4.53e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.79e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 5.72e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.91e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.06e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.12e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.40e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.38e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.57e-015 4.41e-018 7.75e-014 Ca[14C]O2[18O](s) 2.20e-017 2.72e-020 4.77e-016 Ca[14C]O[18O]2(s) 4.51e-020 5.58e-023 9.80e-019 Ca[14C][18O]3(s) 3.09e-023 3.82e-026 6.71e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9828 permil R(13C) 1.11490e-002 -2.7867 permil R(14C) 7.83479e-014 6.6629 pmc R(18O) H2O(l) 1.99521e-003 -4.9843 permil R(18O) OH- 1.92124e-003 -41.872 permil R(18O) H3O+ 2.04134e-003 18.024 permil R(18O) O2(aq) 1.99521e-003 -4.9843 permil R(13C) CO2(aq) 1.10693e-002 -9.9234 permil R(14C) CO2(aq) 7.72297e-014 6.5678 pmc R(18O) CO2(aq) 2.07917e-003 36.89 permil R(18O) HCO3- 1.99521e-003 -4.9843 permil R(13C) HCO3- 1.11656e-002 -1.3098 permil R(14C) HCO3- 7.85793e-014 6.6826 pmc R(18O) CO3-2 1.99521e-003 -4.9843 permil R(13C) CO3-2 1.11495e-002 -2.743 permil R(14C) CO3-2 7.83539e-014 6.6634 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.11877e-002 0.66825 permil R(14C) Calcite 7.88909e-014 6.709 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2408e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6752e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.511e-005 6.492e-005 [14C] 4.575e-016 4.562e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.050 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -7.807e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.913 -122.913 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.187e-039 H2 5.935e-040 5.944e-040 -39.227 -39.226 0.001 (0) O(0) 2.355e-014 O2 1.173e-014 1.175e-014 -13.931 -13.930 0.001 (0) O[18O] 4.681e-017 4.689e-017 -16.330 -16.329 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.869 -124.869 0.001 (0) [13C](4) 6.511e-005 H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.026 -136.025 0.001 (0) [14C](4) 4.575e-016 H[14C]O3- 3.696e-016 3.381e-016 -15.432 -15.471 -0.039 (0) [14C]O2 7.691e-017 7.703e-017 -16.114 -16.113 0.001 (0) CaH[14C]O3+ 7.805e-018 7.159e-018 -17.108 -17.145 -0.037 (0) H[14C][18O]O2- 7.374e-019 6.746e-019 -18.132 -18.171 -0.039 (0) H[14C]O[18O]O- 7.374e-019 6.746e-019 -18.132 -18.171 -0.039 (0) H[14C]O2[18O]- 7.374e-019 6.746e-019 -18.132 -18.171 -0.039 (0) Ca[14C]O3 4.279e-019 4.286e-019 -18.369 -18.368 0.001 (0) [14C]O[18O] 3.198e-019 3.203e-019 -18.495 -18.494 0.001 (0) [14C]O3-2 2.195e-019 1.538e-019 -18.659 -18.813 -0.155 (0) CaH[14C]O2[18O]+ 1.557e-020 1.428e-020 -19.808 -19.845 -0.037 (0) CaH[14C][18O]O2+ 1.557e-020 1.428e-020 -19.808 -19.845 -0.037 (0) CaH[14C]O[18O]O+ 1.557e-020 1.428e-020 -19.808 -19.845 -0.037 (0) Ca[14C]O2[18O] 2.561e-021 2.565e-021 -20.592 -20.591 0.001 (0) H[14C][18O]O[18O]- 1.471e-021 1.346e-021 -20.832 -20.871 -0.039 (0) H[14C]O[18O]2- 1.471e-021 1.346e-021 -20.832 -20.871 -0.039 (0) H[14C][18O]2O- 1.471e-021 1.346e-021 -20.832 -20.871 -0.039 (0) [14C]O2[18O]-2 1.314e-021 9.203e-022 -20.881 -21.036 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 4.690e-017 O[18O] 4.681e-017 4.689e-017 -16.330 -16.329 0.001 (0) [18O]2 4.670e-020 4.677e-020 -19.331 -19.330 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.01 -124.87 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 [14C]H4(g) -133.16 -136.02 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.81 -1.79 [14C]O[18O] [18O]2(g) -17.04 -19.33 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.17 -13.02 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.32 -7.62 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.11 -4.92 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.01 -10.32 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.05 -122.91 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.08 -39.23 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.04 -13.93 -2.89 O2 O[18O](g) -13.74 -16.63 -2.89 O[18O] Reaction step 98. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 98 4.9000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 4.66e-002 Calcite 4.58e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.82e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 5.78e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 3.96e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.12e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.15e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.47e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.43e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.58e-015 4.33e-018 7.68e-014 Ca[14C]O2[18O](s) 2.20e-017 2.66e-020 4.73e-016 Ca[14C]O[18O]2(s) 4.52e-020 5.47e-023 9.71e-019 Ca[14C][18O]3(s) 3.09e-023 3.74e-026 6.64e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9826 permil R(13C) 1.11492e-002 -2.7734 permil R(14C) 7.76003e-014 6.5993 pmc R(18O) H2O(l) 1.99521e-003 -4.9842 permil R(18O) OH- 1.92124e-003 -41.872 permil R(18O) H3O+ 2.04134e-003 18.024 permil R(18O) O2(aq) 1.99521e-003 -4.9842 permil R(13C) CO2(aq) 1.10694e-002 -9.9101 permil R(14C) CO2(aq) 7.64928e-014 6.5051 pmc R(18O) CO2(aq) 2.07917e-003 36.89 permil R(18O) HCO3- 1.99521e-003 -4.9842 permil R(13C) HCO3- 1.11657e-002 -1.2964 permil R(14C) HCO3- 7.78295e-014 6.6188 pmc R(18O) CO3-2 1.99521e-003 -4.9842 permil R(13C) CO3-2 1.11497e-002 -2.7297 permil R(14C) CO3-2 7.76063e-014 6.5998 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.11878e-002 0.68164 permil R(14C) Calcite 7.81382e-014 6.645 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.251e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7267e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.511e-005 6.492e-005 [14C] 4.532e-016 4.519e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.129 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -7.806e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.540 -123.540 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 8.273e-040 H2 4.136e-040 4.143e-040 -39.383 -39.383 0.001 (0) O(0) 4.849e-014 O2 2.415e-014 2.419e-014 -13.617 -13.616 0.001 (0) O[18O] 9.635e-017 9.651e-017 -16.016 -16.015 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.496 -125.496 0.001 (0) [13C](4) 6.511e-005 H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.657 -136.656 0.001 (0) [14C](4) 4.532e-016 H[14C]O3- 3.661e-016 3.349e-016 -15.436 -15.475 -0.039 (0) [14C]O2 7.617e-017 7.630e-017 -16.118 -16.117 0.001 (0) CaH[14C]O3+ 7.730e-018 7.091e-018 -17.112 -17.149 -0.037 (0) H[14C][18O]O2- 7.304e-019 6.682e-019 -18.136 -18.175 -0.039 (0) H[14C]O[18O]O- 7.304e-019 6.682e-019 -18.136 -18.175 -0.039 (0) H[14C]O2[18O]- 7.304e-019 6.682e-019 -18.136 -18.175 -0.039 (0) Ca[14C]O3 4.238e-019 4.245e-019 -18.373 -18.372 0.001 (0) [14C]O[18O] 3.167e-019 3.173e-019 -18.499 -18.499 0.001 (0) [14C]O3-2 2.174e-019 1.523e-019 -18.663 -18.817 -0.155 (0) CaH[14C]O2[18O]+ 1.542e-020 1.415e-020 -19.812 -19.849 -0.037 (0) CaH[14C][18O]O2+ 1.542e-020 1.415e-020 -19.812 -19.849 -0.037 (0) CaH[14C]O[18O]O+ 1.542e-020 1.415e-020 -19.812 -19.849 -0.037 (0) Ca[14C]O2[18O] 2.537e-021 2.541e-021 -20.596 -20.595 0.001 (0) H[14C]O[18O]2- 1.457e-021 1.333e-021 -20.836 -20.875 -0.039 (0) H[14C][18O]2O- 1.457e-021 1.333e-021 -20.836 -20.875 -0.039 (0) H[14C][18O]O[18O]- 1.457e-021 1.333e-021 -20.836 -20.875 -0.039 (0) [14C]O2[18O]-2 1.301e-021 9.116e-022 -20.886 -21.040 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 9.655e-017 O[18O] 9.635e-017 9.651e-017 -16.016 -16.015 0.001 (0) [18O]2 9.612e-020 9.628e-020 -19.017 -19.016 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.64 -125.50 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.52 -1.50 [14C][18O]2 [14C]H4(g) -133.80 -136.66 -2.86 [14C]H4 [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] [18O]2(g) -16.73 -19.02 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.18 -13.02 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.33 -7.62 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.11 -4.92 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.01 -10.32 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.68 -123.54 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.23 -39.38 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.72 -13.62 -2.89 O2 O[18O](g) -13.42 -16.32 -2.89 O[18O] Reaction step 99. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 99 4.9500e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 4.71e-002 Calcite 4.63e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.85e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 5.85e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 4.00e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.17e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.19e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.54e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.48e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.58e-015 4.24e-018 7.61e-014 Ca[14C]O2[18O](s) 2.20e-017 2.61e-020 4.68e-016 Ca[14C]O[18O]2(s) 4.52e-020 5.37e-023 9.62e-019 Ca[14C][18O]3(s) 3.10e-023 3.67e-026 6.58e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9825 permil R(13C) 1.11493e-002 -2.7603 permil R(14C) 7.68669e-014 6.5369 pmc R(18O) H2O(l) 1.99521e-003 -4.984 permil R(18O) OH- 1.92124e-003 -41.872 permil R(18O) H3O+ 2.04134e-003 18.024 permil R(18O) O2(aq) 1.99521e-003 -4.984 permil R(13C) CO2(aq) 1.10695e-002 -9.8971 permil R(14C) CO2(aq) 7.57699e-014 6.4436 pmc R(18O) CO2(aq) 2.07917e-003 36.89 permil R(18O) HCO3- 1.99521e-003 -4.984 permil R(13C) HCO3- 1.11659e-002 -1.2833 permil R(14C) HCO3- 7.70940e-014 6.5562 pmc R(18O) CO3-2 1.99521e-003 -4.984 permil R(13C) CO3-2 1.11498e-002 -2.7166 permil R(14C) CO3-2 7.68729e-014 6.5374 pmc R(18O) Calcite 2.05265e-003 23.663 permil R(13C) Calcite 1.11880e-002 0.69477 permil R(14C) Calcite 7.73997e-014 6.5822 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.243e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6137e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.511e-005 6.492e-005 [14C] 4.489e-016 4.476e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.047 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -7.807e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.885 -122.885 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 1.206e-039 H2 6.031e-040 6.041e-040 -39.220 -39.219 0.001 (0) O(0) 2.280e-014 O2 1.136e-014 1.138e-014 -13.945 -13.944 0.001 (0) O[18O] 4.532e-017 4.539e-017 -16.344 -16.343 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.841 -124.840 0.001 (0) [13C](4) 6.511e-005 H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-008 6.098e-008 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.006 -136.005 0.001 (0) [14C](4) 4.489e-016 H[14C]O3- 3.626e-016 3.317e-016 -15.441 -15.479 -0.039 (0) [14C]O2 7.545e-017 7.558e-017 -16.122 -16.122 0.001 (0) CaH[14C]O3+ 7.657e-018 7.024e-018 -17.116 -17.153 -0.037 (0) H[14C][18O]O2- 7.235e-019 6.619e-019 -18.141 -18.179 -0.039 (0) H[14C]O[18O]O- 7.235e-019 6.619e-019 -18.141 -18.179 -0.039 (0) H[14C]O2[18O]- 7.235e-019 6.619e-019 -18.141 -18.179 -0.039 (0) Ca[14C]O3 4.198e-019 4.205e-019 -18.377 -18.376 0.001 (0) [14C]O[18O] 3.138e-019 3.143e-019 -18.503 -18.503 0.001 (0) [14C]O3-2 2.153e-019 1.509e-019 -18.667 -18.821 -0.155 (0) CaH[14C]O2[18O]+ 1.528e-020 1.401e-020 -19.816 -19.853 -0.037 (0) CaH[14C][18O]O2+ 1.528e-020 1.401e-020 -19.816 -19.853 -0.037 (0) CaH[14C]O[18O]O+ 1.528e-020 1.401e-020 -19.816 -19.853 -0.037 (0) Ca[14C]O2[18O] 2.513e-021 2.517e-021 -20.600 -20.599 0.001 (0) H[14C][18O]2O- 1.443e-021 1.321e-021 -20.841 -20.879 -0.039 (0) H[14C][18O]O[18O]- 1.443e-021 1.321e-021 -20.841 -20.879 -0.039 (0) H[14C]O[18O]2- 1.443e-021 1.321e-021 -20.841 -20.879 -0.039 (0) [14C]O2[18O]-2 1.289e-021 9.029e-022 -20.890 -21.044 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 4.541e-017 O[18O] 4.532e-017 4.539e-017 -16.344 -16.343 0.001 (0) [18O]2 4.521e-020 4.528e-020 -19.345 -19.344 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -121.98 -124.84 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.02 -21.52 -1.50 [14C][18O]2 [14C]H4(g) -133.15 -136.01 -2.86 [14C]H4 [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] [18O]2(g) -17.05 -19.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.18 -13.03 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.33 -7.63 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.12 -4.93 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.02 -10.33 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.02 -122.88 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.07 -39.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.05 -13.94 -2.89 O2 O[18O](g) -13.75 -16.64 -2.89 O[18O] Reaction step 100. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles CaCO2[18O](s) 0.00608 CaCO[18O]2(s) 0.00001 CaC[18O]3(s) 0.00000 Ca[13C]O2[18O](s) 0.00007 Ca[13C]O3(s) 0.01101 Ca[13C]O[18O]2(s) 0.00000 Ca[13C][18O]3(s) 0.00000 Calcite 0.98283 Relative Element moles C 0.98893 Ca 1.00000 O 2.99384 [13C] 0.01108 [18O] 0.00618 ----------------------------------User print----------------------------------- Calcite added: 100 5.0000e-002 5.0000e-004 --------------------------------Solid solutions-------------------------------- Solid solution Component Moles Delta moles Mole fract Calcite 4.76e-002 Calcite 4.67e-002 4.91e-004 9.83e-001 CaCO2[18O](s) 2.88e-004 3.03e-006 6.05e-003 CaCO[18O]2(s) 5.91e-007 6.21e-009 1.24e-005 CaC[18O]3(s) 4.04e-010 4.25e-012 8.50e-009 Ca[13C]O3(s) 5.23e-004 5.50e-006 1.10e-002 Ca[13C]O2[18O](s) 3.22e-006 3.39e-008 6.77e-005 Ca[13C]O[18O]2(s) 6.61e-009 6.96e-011 1.39e-007 Ca[13C][18O]3(s) 4.52e-012 4.76e-014 9.51e-011 Ca[14C]O3(s) 3.58e-015 4.16e-018 7.54e-014 Ca[14C]O2[18O](s) 2.21e-017 2.57e-020 4.64e-016 Ca[14C]O[18O]2(s) 4.53e-020 5.27e-023 9.53e-019 Ca[14C][18O]3(s) 3.10e-023 3.60e-026 6.52e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9824 permil R(13C) 1.11495e-002 -2.7474 permil R(14C) 7.61473e-014 6.4757 pmc R(18O) H2O(l) 1.99521e-003 -4.9839 permil R(18O) OH- 1.92124e-003 -41.871 permil R(18O) H3O+ 2.04134e-003 18.024 permil R(18O) O2(aq) 1.99521e-003 -4.9839 permil R(13C) CO2(aq) 1.10697e-002 -9.8844 permil R(14C) CO2(aq) 7.50605e-014 6.3833 pmc R(18O) CO2(aq) 2.07917e-003 36.89 permil R(18O) HCO3- 1.99521e-003 -4.9839 permil R(13C) HCO3- 1.11660e-002 -1.2705 permil R(14C) HCO3- 7.63722e-014 6.4949 pmc R(18O) CO3-2 1.99521e-003 -4.9839 permil R(13C) CO3-2 1.11500e-002 -2.7037 permil R(14C) CO3-2 7.61531e-014 6.4762 pmc R(18O) Calcite 2.05265e-003 23.663 permil R(13C) Calcite 1.11881e-002 0.70766 permil R(14C) Calcite 7.66750e-014 6.5206 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2451e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.8048e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 [13C] 6.511e-005 6.492e-005 [14C] 4.447e-016 4.434e-016 [18O] 1.109e-001 1.106e-001 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance pe = 11.128 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.138e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -7.809e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.534 -123.533 0.001 (0) C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) Ca 2.451e-003 Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-008 6.099e-008 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) H(0) 8.306e-040 H2 4.153e-040 4.160e-040 -39.382 -39.381 0.001 (0) O(0) 4.810e-014 O2 2.396e-014 2.400e-014 -13.621 -13.620 0.001 (0) O[18O] 9.559e-017 9.575e-017 -16.020 -16.019 0.001 (0) [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.489 -125.489 0.001 (0) [13C](4) 6.511e-005 H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-008 6.099e-008 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.658 -136.657 0.001 (0) [14C](4) 4.447e-016 H[14C]O3- 3.592e-016 3.286e-016 -15.445 -15.483 -0.039 (0) [14C]O2 7.475e-017 7.487e-017 -16.126 -16.126 0.001 (0) CaH[14C]O3+ 7.585e-018 6.958e-018 -17.120 -17.157 -0.037 (0) H[14C][18O]O2- 7.167e-019 6.557e-019 -18.145 -18.183 -0.039 (0) H[14C]O[18O]O- 7.167e-019 6.557e-019 -18.145 -18.183 -0.039 (0) H[14C]O2[18O]- 7.167e-019 6.557e-019 -18.145 -18.183 -0.039 (0) Ca[14C]O3 4.158e-019 4.165e-019 -18.381 -18.380 0.001 (0) [14C]O[18O] 3.108e-019 3.113e-019 -18.507 -18.507 0.001 (0) [14C]O3-2 2.133e-019 1.494e-019 -18.671 -18.826 -0.155 (0) CaH[14C]O2[18O]+ 1.513e-020 1.388e-020 -19.820 -19.858 -0.037 (0) CaH[14C][18O]O2+ 1.513e-020 1.388e-020 -19.820 -19.858 -0.037 (0) CaH[14C]O[18O]O+ 1.513e-020 1.388e-020 -19.820 -19.858 -0.037 (0) Ca[14C]O2[18O] 2.489e-021 2.493e-021 -20.604 -20.603 0.001 (0) H[14C][18O]O[18O]- 1.430e-021 1.308e-021 -20.845 -20.883 -0.039 (0) H[14C]O[18O]2- 1.430e-021 1.308e-021 -20.845 -20.883 -0.039 (0) H[14C][18O]2O- 1.430e-021 1.308e-021 -20.845 -20.883 -0.039 (0) [14C]O2[18O]-2 1.277e-021 8.945e-022 -20.894 -21.048 -0.155 (0) [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) [18O](0) 9.578e-017 O[18O] 9.559e-017 9.575e-017 -16.020 -16.019 0.001 (0) [18O]2 9.536e-020 9.552e-020 -19.021 -19.020 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.63 -125.49 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.02 -21.53 -1.50 [14C][18O]2 [14C]H4(g) -133.80 -136.66 -2.86 [14C]H4 [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] [18O]2(g) -16.73 -19.02 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.19 -13.03 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -15.33 -7.63 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.12 -4.93 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.02 -10.33 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -120.67 -123.53 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.23 -39.38 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.73 -13.62 -2.89 O2 O[18O](g) -13.43 -16.32 -2.89 O[18O] ------------------ End of simulation. ------------------ -------------------------------------- Reading input data for simulation 114. -------------------------------------- -------------------------------- End of Run after 23.307 Seconds. --------------------------------