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. ------------------------------------ DATABASE ../database/iso.dat 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, 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, MOLES" "PERMIL" -axis_scale x_axis 0 0.05 a a -axis_scale y_axis -25 5.0 a a -plot_csv ex20-c13.dat -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, MOLES" "PERCENT MODERN CARBON" -axis_scale x_axis 0 0.05 a a -axis_scale y_axis 0 100 a a -plot_csv ex20-c14.dat -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) = 1.451e-018 Total CO2 (mol/kg) = 3.444e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.451e-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 Species Molality Activity Molality Activity Gamma H3O+ 3.919e-005 3.891e-005 -4.407 -4.410 -0.003 OH- 2.591e-010 2.573e-010 -9.586 -9.590 -0.003 H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -93.357 -93.357 0.000 C(4) 3.444e-003 CO2 3.405e-003 3.405e-003 -2.468 -2.468 0.000 HCO3- 3.919e-005 3.890e-005 -4.407 -4.410 -0.003 H(0) 2.144e-032 H2 1.072e-032 1.072e-032 -31.970 -31.970 0.000 O(0) 7.256e-029 O2 3.628e-029 3.628e-029 -28.440 -28.440 0.000 ------------------------------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. Irreversible reaction defined in simulation 8. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -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 -7.2702e-009 0 Alpha 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-011 0 -----------------------------Solution composition------------------------------ Elements Molality Moles [13C] 4.280e-005 4.267e-005 [14C] 4.061e-015 4.049e-015 [18O] 1.109e-001 1.105e-001 C 3.912e-003 3.901e-003 Ca 5.014e-004 5.000e-004 ----------------------------Description of solution---------------------------- pH = 5.864 Charge balance pe = 0.216 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) = 2.286e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 18 Total H = 1.110126e+002 Total O = 5.540414e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.426e-006 1.369e-006 -5.846 -5.864 -0.018 OH- 7.606e-009 7.283e-009 -8.119 -8.138 -0.019 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.688e-027 CH4 1.688e-027 1.688e-027 -26.773 -26.773 0.000 C(4) 3.912e-003 CO2 2.907e-003 2.908e-003 -2.537 -2.536 0.000 HCO3- 9.821e-004 9.406e-004 -3.008 -3.027 -0.019 CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 CaHCO3+ 5.242e-006 5.024e-006 -5.281 -5.299 -0.018 HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 CO3-2 3.822e-008 3.216e-008 -7.418 -7.493 -0.075 CaCO3 2.261e-008 2.261e-008 -7.646 -7.646 0.000 C[18O]2 1.257e-008 1.257e-008 -7.901 -7.901 0.000 CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 Ca 5.014e-004 Ca+2 4.961e-004 4.185e-004 -3.304 -3.378 -0.074 CaHCO3+ 5.242e-006 5.024e-006 -5.281 -5.299 -0.018 CaH[13C]O3+ 5.771e-008 5.532e-008 -7.239 -7.257 -0.018 CaCO3 2.261e-008 2.261e-008 -7.646 -7.646 0.000 CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 H(0) 9.860e-016 H2 4.930e-016 4.931e-016 -15.307 -15.307 0.000 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -61.768 -61.768 0.000 O[18O] 0.000e+000 0.000e+000 -64.167 -64.167 0.000 [13C](-4) 1.842e-029 [13C]H4 1.842e-029 1.843e-029 -28.735 -28.734 0.000 [13C](4) 4.280e-005 [13C]O2 3.173e-005 3.174e-005 -4.499 -4.498 0.000 H[13C]O3- 1.081e-005 1.036e-005 -4.966 -4.985 -0.019 [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 CaH[13C]O3+ 5.771e-008 5.532e-008 -7.239 -7.257 -0.018 H[13C]O[18O]O- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 H[13C]O2[18O]- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 H[13C][18O]O2- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 [13C]O3-2 4.202e-010 3.536e-010 -9.377 -9.451 -0.075 Ca[13C]O3 2.485e-010 2.486e-010 -9.605 -9.604 0.000 [13C][18O]2 1.372e-010 1.372e-010 -9.863 -9.863 0.000 CaH[13C]O2[18O]+ 1.151e-010 1.104e-010 -9.939 -9.957 -0.018 CaH[13C]O[18O]O+ 1.151e-010 1.104e-010 -9.939 -9.957 -0.018 CaH[13C][18O]O2+ 1.151e-010 1.104e-010 -9.939 -9.957 -0.018 H[13C][18O]2O- 4.304e-011 4.123e-011 -10.366 -10.385 -0.019 H[13C][18O]O[18O]- 4.304e-011 4.123e-011 -10.366 -10.385 -0.019 H[13C]O[18O]2- 4.304e-011 4.123e-011 -10.366 -10.385 -0.019 [14C](-4) 1.744e-039 [14C]H4 1.744e-039 1.745e-039 -38.758 -38.758 0.000 [14C](4) 4.061e-015 [14C]O2 3.004e-015 3.005e-015 -14.522 -14.522 0.000 H[14C]O3- 1.033e-015 9.891e-016 -14.986 -15.005 -0.019 [14C]O[18O] 1.249e-017 1.250e-017 -16.903 -16.903 0.000 CaH[14C]O3+ 5.512e-018 5.283e-018 -17.259 -17.277 -0.018 H[14C][18O]O2- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 H[14C]O[18O]O- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 H[14C]O2[18O]- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 [14C]O3-2 4.007e-020 3.372e-020 -19.397 -19.472 -0.075 Ca[14C]O3 2.370e-020 2.371e-020 -19.625 -19.625 0.000 [14C][18O]2 1.299e-020 1.299e-020 -19.887 -19.886 0.000 CaH[14C]O2[18O]+ 1.100e-020 1.054e-020 -19.959 -19.977 -0.018 CaH[14C][18O]O2+ 1.100e-020 1.054e-020 -19.959 -19.977 -0.018 CaH[14C]O[18O]O+ 1.100e-020 1.054e-020 -19.959 -19.977 -0.018 H[14C]O[18O]2- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 H[14C][18O]O[18O]- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 H[14C][18O]2O- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -64.167 -64.167 0.000 [18O]2 0.000e+000 0.000e+000 -67.168 -67.168 0.000 ------------------------------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) -25.87 -28.73 -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) -35.90 -38.76 -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) -64.88 -67.17 -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) -23.91 -26.77 -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) -12.16 -15.31 -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) -58.88 -61.77 -2.89 O2 O[18O](g) -61.58 -64.47 -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. Irreversible reaction defined in simulation 9. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.2656e-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 -2.9771e-009 0 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 [13C] 4.835e-005 4.821e-005 [14C] 4.061e-015 4.049e-015 [18O] 1.109e-001 1.105e-001 C 4.408e-003 4.396e-003 Ca 1.003e-003 1.000e-003 ----------------------------Description of solution---------------------------- pH = 6.235 Charge balance pe = 11.764 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) = 2.286e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 18 Total H = 1.110126e+002 Total O = 5.540564e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 6.145e-007 5.816e-007 -6.211 -6.235 -0.024 OH- 1.821e-008 1.715e-008 -7.740 -7.766 -0.026 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.210 -122.210 0.000 C(4) 4.408e-003 CO2 2.414e-003 2.416e-003 -2.617 -2.617 0.000 HCO3- 1.953e-003 1.840e-003 -2.709 -2.735 -0.026 CaHCO3+ 1.937e-005 1.827e-005 -4.713 -4.738 -0.025 CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 CaCO3 1.935e-007 1.936e-007 -6.713 -6.713 0.000 CO3-2 1.879e-007 1.481e-007 -6.726 -6.829 -0.103 CaHCO2[18O]+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 CaHC[18O]O2+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 CaHCO[18O]O+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 C[18O]2 1.044e-008 1.044e-008 -7.981 -7.981 0.000 HCO[18O]2- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 HC[18O]O[18O]- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 HC[18O]2O- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 Ca 1.003e-003 Ca+2 9.830e-004 7.783e-004 -3.007 -3.109 -0.101 CaHCO3+ 1.937e-005 1.827e-005 -4.713 -4.738 -0.025 CaH[13C]O3+ 2.135e-007 2.014e-007 -6.671 -6.696 -0.025 CaCO3 1.935e-007 1.936e-007 -6.713 -6.713 0.000 CaHCO2[18O]+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 CaHC[18O]O2+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 CaHCO[18O]O+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 Ca[13C]O3 2.129e-009 2.131e-009 -8.672 -8.671 0.000 CaCO2[18O] 1.158e-009 1.159e-009 -8.936 -8.936 0.000 H(0) 1.428e-039 H2 7.138e-040 7.142e-040 -39.146 -39.146 0.000 O(0) 1.633e-014 O2 8.134e-015 8.139e-015 -14.090 -14.089 0.000 O[18O] 3.246e-017 3.248e-017 -16.489 -16.488 0.000 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.171 -124.171 0.000 [13C](4) 4.835e-005 [13C]O2 2.638e-005 2.639e-005 -4.579 -4.578 0.000 H[13C]O3- 2.152e-005 2.028e-005 -4.667 -4.693 -0.026 CaH[13C]O3+ 2.135e-007 2.014e-007 -6.671 -6.696 -0.025 [13C]O[18O] 1.097e-007 1.098e-007 -6.960 -6.960 0.000 H[13C]O2[18O]- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 H[13C][18O]O2- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 H[13C]O[18O]O- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 Ca[13C]O3 2.129e-009 2.131e-009 -8.672 -8.671 0.000 [13C]O3-2 2.068e-009 1.630e-009 -8.684 -8.788 -0.103 CaH[13C]O2[18O]+ 4.259e-010 4.018e-010 -9.371 -9.396 -0.025 CaH[13C]O[18O]O+ 4.259e-010 4.018e-010 -9.371 -9.396 -0.025 CaH[13C][18O]O2+ 4.259e-010 4.018e-010 -9.371 -9.396 -0.025 [13C][18O]2 1.140e-010 1.141e-010 -9.943 -9.943 0.000 H[13C][18O]2O- 8.566e-011 8.071e-011 -10.067 -10.093 -0.026 H[13C][18O]O[18O]- 8.566e-011 8.071e-011 -10.067 -10.093 -0.026 H[13C]O[18O]2- 8.566e-011 8.071e-011 -10.067 -10.093 -0.026 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -134.249 -134.249 0.000 [14C](4) 4.061e-015 [14C]O2 2.207e-015 2.208e-015 -14.656 -14.656 0.000 H[14C]O3- 1.816e-015 1.711e-015 -14.741 -14.767 -0.026 CaH[14C]O3+ 1.801e-017 1.699e-017 -16.744 -16.770 -0.025 [14C]O[18O] 9.176e-018 9.182e-018 -17.037 -17.037 0.000 H[14C]O[18O]O- 3.623e-018 3.414e-018 -17.441 -17.467 -0.026 H[14C]O2[18O]- 3.623e-018 3.414e-018 -17.441 -17.467 -0.026 H[14C][18O]O2- 3.623e-018 3.414e-018 -17.441 -17.467 -0.026 Ca[14C]O3 1.794e-019 1.796e-019 -18.746 -18.746 0.000 [14C]O3-2 1.743e-019 1.373e-019 -18.759 -18.862 -0.103 CaH[14C]O[18O]O+ 3.594e-020 3.391e-020 -19.444 -19.470 -0.025 CaH[14C]O2[18O]+ 3.594e-020 3.391e-020 -19.444 -19.470 -0.025 CaH[14C][18O]O2+ 3.594e-020 3.391e-020 -19.444 -19.470 -0.025 [14C][18O]2 9.539e-021 9.545e-021 -20.021 -20.020 0.000 H[14C][18O]O[18O]- 7.229e-021 6.811e-021 -20.141 -20.167 -0.026 H[14C][18O]2O- 7.229e-021 6.811e-021 -20.141 -20.167 -0.026 H[14C]O[18O]2- 7.229e-021 6.811e-021 -20.141 -20.167 -0.026 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 [18O](0) 3.252e-017 O[18O] 3.246e-017 3.248e-017 -16.489 -16.488 0.000 [18O]2 3.238e-020 3.240e-020 -19.490 -19.489 0.000 ------------------------------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) -121.31 -124.17 -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) -131.39 -134.25 -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) -17.20 -19.49 -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) -119.35 -122.21 -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) -36.00 -39.15 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.20 -14.09 -2.89 O2 O[18O](g) -13.90 -16.79 -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. Irreversible reaction defined in simulation 10. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.2478e-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 -1.8384e-009 0 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 [13C] 5.391e-005 5.375e-005 [14C] 4.061e-015 4.049e-015 [18O] 1.109e-001 1.105e-001 C 4.904e-003 4.890e-003 Ca 1.504e-003 1.500e-003 ----------------------------Description of solution---------------------------- pH = 6.503 Charge balance pe = 11.306 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) = 5.421e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+002 Total O = 5.540714e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 3.351e-007 3.139e-007 -6.475 -6.503 -0.028 OH- 3.415e-008 3.176e-008 -7.467 -7.498 -0.031 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -120.789 -120.789 0.000 C(4) 4.904e-003 HCO3- 2.915e-003 2.713e-003 -2.535 -2.566 -0.031 CO2 1.921e-003 1.923e-003 -2.716 -2.716 0.000 CaHCO3+ 4.104e-005 3.827e-005 -4.387 -4.417 -0.030 CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 HCO2[18O]- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 HC[18O]O2- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 HCO[18O]O- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 CaCO3 7.505e-007 7.513e-007 -6.125 -6.124 0.000 CO3-2 5.389e-007 4.047e-007 -6.269 -6.393 -0.124 CaHCO2[18O]+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 CaHCO[18O]O+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 CaHC[18O]O2+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 HC[18O]2O- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 HCO[18O]2- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 HC[18O]O[18O]- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 C[18O]2 8.305e-009 8.314e-009 -8.081 -8.080 0.000 Ca 1.504e-003 Ca+2 1.462e-003 1.105e-003 -2.835 -2.957 -0.121 CaHCO3+ 4.104e-005 3.827e-005 -4.387 -4.417 -0.030 CaCO3 7.505e-007 7.513e-007 -6.125 -6.124 0.000 CaH[13C]O3+ 4.526e-007 4.221e-007 -6.344 -6.375 -0.030 CaHCO2[18O]+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 CaHC[18O]O2+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 CaHCO[18O]O+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 Ca[13C]O3 8.266e-009 8.275e-009 -8.083 -8.082 0.000 CaCO2[18O] 4.492e-009 4.497e-009 -8.348 -8.347 0.000 H(0) 3.423e-039 H2 1.711e-039 1.713e-039 -38.767 -38.766 0.000 O(0) 2.838e-015 O2 1.413e-015 1.415e-015 -14.850 -14.849 0.000 O[18O] 5.640e-018 5.646e-018 -17.249 -17.248 0.000 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -122.750 -122.750 0.000 [13C](4) 5.391e-005 H[13C]O3- 3.215e-005 2.993e-005 -4.493 -4.524 -0.031 [13C]O2 2.101e-005 2.103e-005 -4.678 -4.677 0.000 CaH[13C]O3+ 4.526e-007 4.221e-007 -6.344 -6.375 -0.030 [13C]O[18O] 8.736e-008 8.745e-008 -7.059 -7.058 0.000 H[13C]O2[18O]- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 H[13C][18O]O2- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 H[13C]O[18O]O- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 Ca[13C]O3 8.266e-009 8.275e-009 -8.083 -8.082 0.000 [13C]O3-2 5.935e-009 4.457e-009 -8.227 -8.351 -0.124 CaH[13C]O[18O]O+ 9.031e-010 8.422e-010 -9.044 -9.075 -0.030 CaH[13C][18O]O2+ 9.031e-010 8.422e-010 -9.044 -9.075 -0.030 CaH[13C]O2[18O]+ 9.031e-010 8.422e-010 -9.044 -9.075 -0.030 H[13C]O[18O]2- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 H[13C][18O]2O- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 H[13C][18O]O[18O]- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 [13C][18O]2 9.082e-011 9.091e-011 -10.042 -10.041 0.000 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -132.876 -132.875 0.000 [14C](4) 4.061e-015 H[14C]O3- 2.430e-015 2.262e-015 -14.614 -14.645 -0.031 [14C]O2 1.574e-015 1.576e-015 -14.803 -14.802 0.000 CaH[14C]O3+ 3.421e-017 3.191e-017 -16.466 -16.496 -0.030 [14C]O[18O] 6.547e-018 6.553e-018 -17.184 -17.184 0.000 H[14C]O[18O]O- 4.849e-018 4.514e-018 -17.314 -17.345 -0.031 H[14C]O2[18O]- 4.849e-018 4.514e-018 -17.314 -17.345 -0.031 H[14C][18O]O2- 4.849e-018 4.514e-018 -17.314 -17.345 -0.031 Ca[14C]O3 6.239e-019 6.246e-019 -18.205 -18.204 0.000 [14C]O3-2 4.480e-019 3.364e-019 -18.349 -18.473 -0.124 CaH[14C]O2[18O]+ 6.826e-020 6.366e-020 -19.166 -19.196 -0.030 CaH[14C][18O]O2+ 6.826e-020 6.366e-020 -19.166 -19.196 -0.030 CaH[14C]O[18O]O+ 6.826e-020 6.366e-020 -19.166 -19.196 -0.030 H[14C]O[18O]2- 9.674e-021 9.006e-021 -20.014 -20.045 -0.031 H[14C][18O]O[18O]- 9.674e-021 9.006e-021 -20.014 -20.045 -0.031 H[14C][18O]2O- 9.674e-021 9.006e-021 -20.014 -20.045 -0.031 [14C][18O]2 6.806e-021 6.813e-021 -20.167 -20.167 0.000 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 HC[18O]O2- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 HCO[18O]O- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 HCO2[18O]- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 [18O](0) 5.651e-018 O[18O] 5.640e-018 5.646e-018 -17.249 -17.248 0.000 [18O]2 5.626e-021 5.632e-021 -20.250 -20.249 0.000 ------------------------------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) -119.89 -122.75 -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) -130.02 -132.88 -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) -17.96 -20.25 -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) -117.93 -120.79 -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) -35.62 -38.77 -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) -11.96 -14.85 -2.89 O2 O[18O](g) -14.66 -17.55 -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. Irreversible reaction defined in simulation 11. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.2718e-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 -1.6024e-009 0 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 [13C] 5.947e-005 5.929e-005 [14C] 4.061e-015 4.049e-015 [18O] 1.109e-001 1.106e-001 C 5.400e-003 5.384e-003 Ca 2.006e-003 2.000e-003 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance pe = 11.269 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) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+002 Total O = 5.540863e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.913e-007 1.778e-007 -6.718 -6.750 -0.032 OH- 6.090e-008 5.607e-008 -7.215 -7.251 -0.036 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.595 -122.594 0.001 C(4) 5.400e-003 HCO3- 3.868e-003 3.566e-003 -2.413 -2.448 -0.035 CO2 1.430e-003 1.432e-003 -2.845 -2.844 0.001 CaHCO3+ 6.934e-005 6.406e-005 -4.159 -4.193 -0.034 HCO2[18O]- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 HC[18O]O2- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 HCO[18O]O- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 CaCO3 2.217e-006 2.220e-006 -5.654 -5.654 0.001 CO3-2 1.300e-006 9.387e-007 -5.886 -6.027 -0.141 CaHCO2[18O]+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 CaHC[18O]O2+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 CaHCO[18O]O+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 HC[18O]2O- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 HCO[18O]2- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 HC[18O]O[18O]- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 CaCO2[18O] 1.327e-008 1.329e-008 -7.877 -7.877 0.001 CO2[18O]-2 7.781e-009 5.619e-009 -8.109 -8.250 -0.141 C[18O]2 6.180e-009 6.189e-009 -8.209 -8.208 0.001 Ca 2.006e-003 Ca+2 1.933e-003 1.408e-003 -2.714 -2.851 -0.138 CaHCO3+ 6.934e-005 6.406e-005 -4.159 -4.193 -0.034 CaCO3 2.217e-006 2.220e-006 -5.654 -5.654 0.001 CaH[13C]O3+ 7.653e-007 7.071e-007 -6.116 -6.151 -0.034 CaHCO2[18O]+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 CaHC[18O]O2+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 CaHCO[18O]O+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 Ca[13C]O3 2.444e-008 2.447e-008 -7.612 -7.611 0.001 CaCO2[18O] 1.327e-008 1.329e-008 -7.877 -7.877 0.001 H(0) 1.303e-039 H2 6.514e-040 6.523e-040 -39.186 -39.186 0.001 O(0) 1.957e-014 O2 9.744e-015 9.757e-015 -14.011 -14.011 0.001 O[18O] 3.888e-017 3.893e-017 -16.410 -16.410 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.556 -124.555 0.001 [13C](4) 5.947e-005 H[13C]O3- 4.269e-005 3.935e-005 -4.370 -4.405 -0.035 [13C]O2 1.564e-005 1.566e-005 -4.806 -4.805 0.001 CaH[13C]O3+ 7.653e-007 7.071e-007 -6.116 -6.151 -0.034 H[13C]O2[18O]- 8.518e-008 7.852e-008 -7.070 -7.105 -0.035 H[13C][18O]O2- 8.518e-008 7.852e-008 -7.070 -7.105 -0.035 H[13C]O[18O]O- 8.518e-008 7.852e-008 -7.070 -7.105 -0.035 [13C]O[18O] 6.505e-008 6.514e-008 -7.187 -7.186 0.001 Ca[13C]O3 2.444e-008 2.447e-008 -7.612 -7.611 0.001 [13C]O3-2 1.433e-008 1.035e-008 -7.844 -7.985 -0.141 CaH[13C][18O]O2+ 1.527e-009 1.411e-009 -8.816 -8.851 -0.034 CaH[13C]O2[18O]+ 1.527e-009 1.411e-009 -8.816 -8.851 -0.034 CaH[13C]O[18O]O+ 1.527e-009 1.411e-009 -8.816 -8.851 -0.034 H[13C]O[18O]2- 1.699e-010 1.567e-010 -9.770 -9.805 -0.035 H[13C][18O]2O- 1.699e-010 1.567e-010 -9.770 -9.805 -0.035 H[13C][18O]O[18O]- 1.699e-010 1.567e-010 -9.770 -9.805 -0.035 Ca[13C]O2[18O] 1.463e-010 1.465e-010 -9.835 -9.834 0.001 [13C]O2[18O]-2 8.576e-011 6.193e-011 -10.067 -10.208 -0.141 [13C][18O]2 6.763e-011 6.772e-011 -10.170 -10.169 0.001 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -134.724 -134.724 0.001 [14C](4) 4.061e-015 H[14C]O3- 2.922e-015 2.694e-015 -14.534 -14.570 -0.035 [14C]O2 1.062e-015 1.063e-015 -14.974 -14.973 0.001 CaH[14C]O3+ 5.238e-017 4.840e-017 -16.281 -16.315 -0.034 H[14C][18O]O2- 5.831e-018 5.375e-018 -17.234 -17.270 -0.035 H[14C]O[18O]O- 5.831e-018 5.375e-018 -17.234 -17.270 -0.035 H[14C]O2[18O]- 5.831e-018 5.375e-018 -17.234 -17.270 -0.035 [14C]O[18O] 4.414e-018 4.420e-018 -17.355 -17.355 0.001 Ca[14C]O3 1.670e-018 1.673e-018 -17.777 -17.777 0.001 [14C]O3-2 9.793e-019 7.072e-019 -18.009 -18.150 -0.141 CaH[14C]O2[18O]+ 1.045e-019 9.657e-020 -18.981 -19.015 -0.034 CaH[14C][18O]O2+ 1.045e-019 9.657e-020 -18.981 -19.015 -0.034 CaH[14C]O[18O]O+ 1.045e-019 9.657e-020 -18.981 -19.015 -0.034 H[14C][18O]O[18O]- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 H[14C][18O]2O- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 H[14C]O[18O]2- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 Ca[14C]O2[18O] 9.997e-021 1.001e-020 -20.000 -20.000 0.001 [14C]O2[18O]-2 5.862e-021 4.233e-021 -20.232 -20.373 -0.141 [14C][18O]2 4.589e-021 4.595e-021 -20.338 -20.338 0.001 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 HC[18O]O2- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 HCO[18O]O- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 CaHCO2[18O]+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 CaHCO[18O]O+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 CaHC[18O]O2+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 [18O](0) 3.896e-017 O[18O] 3.888e-017 3.893e-017 -16.410 -16.410 0.001 [18O]2 3.879e-020 3.884e-020 -19.411 -19.411 0.001 ------------------------------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) -121.70 -124.56 -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) -131.86 -134.72 -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) -17.12 -19.41 -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) -119.73 -122.59 -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) -36.04 -39.19 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.12 -14.01 -2.89 O2 O[18O](g) -13.82 -16.71 -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. Irreversible reaction defined in simulation 12. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 5.63e-005 Calcite 5.54e-005 5.54e-005 9.83e-001 CaCO2[18O](s) 3.41e-007 3.41e-007 6.05e-003 CaCO[18O]2(s) 7.00e-010 7.00e-010 1.24e-005 CaC[18O]3(s) 4.79e-013 4.79e-013 8.50e-009 Ca[13C]O3(s) 6.13e-007 6.13e-007 1.09e-002 Ca[13C]O2[18O](s) 3.77e-009 3.77e-009 6.70e-005 Ca[13C]O[18O]2(s) 7.74e-012 7.74e-012 1.37e-007 Ca[13C][18O]3(s) 5.30e-015 5.30e-015 9.41e-011 Ca[14C]O3(s) 3.84e-017 3.84e-017 6.82e-013 Ca[14C]O2[18O](s) 2.36e-019 2.36e-019 4.20e-015 Ca[14C]O[18O]2(s) 4.85e-022 4.85e-022 8.62e-018 Ca[14C][18O]3(s) 3.32e-025 3.31e-025 5.90e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9955 permil R(13C) 1.10276e-002 -13.648 permil R(14C) 6.88761e-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) 6.78932e-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 -12.186 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 6.93536e-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 -2.2893e-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 -1.5656e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.440e-005 6.422e-005 [14C] 4.023e-015 4.011e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 10.983 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.375 -122.374 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.304e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.979e-004 -3.002 -3.001 0.001 CaHCO3+ 9.936e-005 9.115e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.936e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.097e-006 1.007e-006 -5.960 -5.997 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.618e-039 H2 8.091e-040 8.105e-040 -39.092 -39.091 0.001 O(0) 1.267e-014 O2 6.310e-015 6.321e-015 -14.200 -14.199 0.001 O[18O] 2.518e-017 2.522e-017 -16.599 -16.598 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.335 -124.335 0.001 [13C](4) 6.440e-005 H[13C]O3- 5.194e-005 4.753e-005 -4.284 -4.323 -0.039 [13C]O2 1.091e-005 1.093e-005 -4.962 -4.962 0.001 CaH[13C]O3+ 1.097e-006 1.007e-006 -5.960 -5.997 -0.037 H[13C][18O]O2- 1.036e-007 9.483e-008 -6.984 -7.023 -0.039 H[13C]O[18O]O- 1.036e-007 9.483e-008 -6.984 -7.023 -0.039 H[13C]O2[18O]- 1.036e-007 9.483e-008 -6.984 -7.023 -0.039 Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 [13C]O[18O] 4.536e-008 4.543e-008 -7.343 -7.343 0.001 [13C]O3-2 3.087e-008 2.164e-008 -7.510 -7.665 -0.154 CaH[13C][18O]O2+ 2.189e-009 2.009e-009 -8.660 -8.697 -0.037 CaH[13C]O2[18O]+ 2.189e-009 2.009e-009 -8.660 -8.697 -0.037 CaH[13C]O[18O]O+ 2.189e-009 2.009e-009 -8.660 -8.697 -0.037 Ca[13C]O2[18O] 3.605e-010 3.611e-010 -9.443 -9.442 0.001 H[13C][18O]O[18O]- 2.068e-010 1.892e-010 -9.685 -9.723 -0.039 H[13C][18O]2O- 2.068e-010 1.892e-010 -9.685 -9.723 -0.039 H[13C]O[18O]2- 2.068e-010 1.892e-010 -9.685 -9.723 -0.039 [13C]O2[18O]-2 1.848e-010 1.295e-010 -9.733 -9.888 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -134.543 -134.542 0.001 [14C](4) 4.023e-015 H[14C]O3- 3.249e-015 2.973e-015 -14.488 -14.527 -0.039 [14C]O2 6.764e-016 6.775e-016 -15.170 -15.169 0.001 CaH[14C]O3+ 6.863e-017 6.297e-017 -16.163 -16.201 -0.037 H[14C][18O]O2- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 H[14C]O[18O]O- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 H[14C]O2[18O]- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 Ca[14C]O3 3.762e-018 3.768e-018 -17.425 -17.424 0.001 [14C]O[18O] 2.813e-018 2.817e-018 -17.551 -17.550 0.001 [14C]O3-2 1.928e-018 1.351e-018 -17.715 -17.869 -0.154 CaH[14C]O2[18O]+ 1.369e-019 1.256e-019 -18.863 -18.901 -0.037 CaH[14C][18O]O2+ 1.369e-019 1.256e-019 -18.863 -18.901 -0.037 CaH[14C]O[18O]O+ 1.369e-019 1.256e-019 -18.863 -18.901 -0.037 Ca[14C]O2[18O] 2.252e-020 2.255e-020 -19.648 -19.647 0.001 H[14C]O[18O]2- 1.293e-020 1.183e-020 -19.888 -19.927 -0.039 H[14C][18O]2O- 1.293e-020 1.183e-020 -19.888 -19.927 -0.039 H[14C][18O]O[18O]- 1.293e-020 1.183e-020 -19.888 -19.927 -0.039 [14C]O2[18O]-2 1.154e-020 8.089e-021 -19.938 -20.092 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 2.523e-017 O[18O] 2.518e-017 2.522e-017 -16.599 -16.598 0.001 [18O]2 2.512e-020 2.516e-020 -19.600 -19.599 0.001 ------------------------------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) -121.47 -124.33 -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) -19.07 -20.57 -1.50 [14C][18O]2 [14C]H4(g) -131.68 -134.54 -2.86 [14C]H4 [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] [18O]2(g) -17.31 -19.60 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.23 -12.07 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.38 -6.67 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.17 -3.97 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.06 -9.37 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -119.51 -122.37 -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) -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) -11.31 -14.20 -2.89 O2 O[18O](g) -14.01 -16.90 -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. Irreversible reaction defined in simulation 13. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 6.34510e-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 -19.75 permil R(14C) CO2(aq) 6.25455e-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 -11.222 permil R(14C) HCO3- 6.36385e-013 54.12 pmc R(18O) CO3-2 1.99518e-003 -4.9969 permil R(13C) CO3-2 1.10389e-002 -12.641 permil R(14C) CO3-2 6.34559e-013 53.964 pmc R(18O) Calcite 2.05262e-003 23.649 permil R(13C) Calcite 1.10766e-002 -9.2638 permil R(14C) Calcite 6.38908e-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 -2.2405e-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 -1.7519e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.447e-005 6.428e-005 [14C] 3.706e-015 3.695e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.072 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.086 -123.085 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.304e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.979e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.098e-006 1.008e-006 -5.959 -5.997 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.074e-039 H2 5.372e-040 5.381e-040 -39.270 -39.269 0.001 O(0) 2.875e-014 O2 1.432e-014 1.434e-014 -13.844 -13.843 0.001 O[18O] 5.713e-017 5.722e-017 -16.243 -16.242 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.046 -125.046 0.001 [13C](4) 6.447e-005 H[13C]O3- 5.199e-005 4.757e-005 -4.284 -4.323 -0.039 [13C]O2 1.092e-005 1.094e-005 -4.962 -4.961 0.001 CaH[13C]O3+ 1.098e-006 1.008e-006 -5.959 -5.997 -0.037 H[13C]O[18O]O- 1.037e-007 9.492e-008 -6.984 -7.023 -0.039 H[13C]O2[18O]- 1.037e-007 9.492e-008 -6.984 -7.023 -0.039 H[13C][18O]O2- 1.037e-007 9.492e-008 -6.984 -7.023 -0.039 Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 [13C]O[18O] 4.540e-008 4.548e-008 -7.343 -7.342 0.001 [13C]O3-2 3.090e-008 2.166e-008 -7.510 -7.664 -0.154 CaH[13C]O2[18O]+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 CaH[13C]O[18O]O+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 CaH[13C][18O]O2+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 Ca[13C]O2[18O] 3.608e-010 3.614e-010 -9.443 -9.442 0.001 H[13C][18O]O[18O]- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 H[13C][18O]2O- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 H[13C]O[18O]2- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 [13C]O2[18O]-2 1.849e-010 1.296e-010 -9.733 -9.887 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.290 -135.289 0.001 [14C](4) 3.706e-015 H[14C]O3- 2.993e-015 2.739e-015 -14.524 -14.562 -0.039 [14C]O2 6.231e-016 6.241e-016 -15.205 -15.205 0.001 CaH[14C]O3+ 6.323e-017 5.801e-017 -16.199 -16.237 -0.037 H[14C][18O]O2- 5.972e-018 5.464e-018 -17.224 -17.262 -0.039 H[14C]O[18O]O- 5.972e-018 5.464e-018 -17.224 -17.262 -0.039 H[14C]O2[18O]- 5.972e-018 5.464e-018 -17.224 -17.262 -0.039 Ca[14C]O3 3.465e-018 3.471e-018 -17.460 -17.460 0.001 [14C]O[18O] 2.591e-018 2.595e-018 -17.587 -17.586 0.001 [14C]O3-2 1.776e-018 1.245e-018 -17.751 -17.905 -0.154 CaH[14C]O2[18O]+ 1.262e-019 1.157e-019 -18.899 -18.937 -0.037 CaH[14C][18O]O2+ 1.262e-019 1.157e-019 -18.899 -18.937 -0.037 CaH[14C]O[18O]O+ 1.262e-019 1.157e-019 -18.899 -18.937 -0.037 Ca[14C]O2[18O] 2.074e-020 2.078e-020 -19.683 -19.682 0.001 H[14C][18O]2O- 1.191e-020 1.090e-020 -19.924 -19.962 -0.039 H[14C][18O]O[18O]- 1.191e-020 1.090e-020 -19.924 -19.962 -0.039 H[14C]O[18O]2- 1.191e-020 1.090e-020 -19.924 -19.962 -0.039 [14C]O2[18O]-2 1.063e-020 7.452e-021 -19.973 -20.128 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 5.724e-017 O[18O] 5.713e-017 5.722e-017 -16.243 -16.242 0.001 [18O]2 5.699e-020 5.708e-020 -19.244 -19.244 0.001 ------------------------------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) -122.19 -125.05 -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) -19.10 -20.60 -1.50 [14C][18O]2 [14C]H4(g) -132.43 -135.29 -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) -16.95 -19.24 -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) -120.23 -123.09 -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) -36.12 -39.27 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.95 -13.84 -2.89 O2 O[18O](g) -13.65 -16.54 -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. Irreversible reaction defined in simulation 14. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 5.84531e-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) 5.76189e-013 49 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- 5.86258e-013 49.857 pmc R(18O) CO3-2 1.99518e-003 -4.9968 permil R(13C) CO3-2 1.10488e-002 -11.754 permil R(14C) CO3-2 5.84577e-013 49.714 pmc R(18O) Calcite 2.05262e-003 23.649 permil R(13C) Calcite 1.10866e-002 -8.3738 permil R(14C) Calcite 5.88583e-013 50.054 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2532e-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 -1.6107e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.452e-005 6.434e-005 [14C] 3.414e-015 3.404e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 10.884 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -121.581 -121.580 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.979e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.099e-006 1.009e-006 -5.959 -5.996 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.034e-008 6.044e-008 -7.219 -7.219 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.555e-039 H2 1.278e-039 1.280e-039 -38.894 -38.893 0.001 O(0) 5.082e-015 O2 2.531e-015 2.535e-015 -14.597 -14.596 0.001 O[18O] 1.010e-017 1.012e-017 -16.996 -16.995 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -123.541 -123.540 0.001 [13C](4) 6.452e-005 H[13C]O3- 5.204e-005 4.762e-005 -4.284 -4.322 -0.039 [13C]O2 1.093e-005 1.095e-005 -4.961 -4.961 0.001 CaH[13C]O3+ 1.099e-006 1.009e-006 -5.959 -5.996 -0.037 H[13C]O2[18O]- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 H[13C][18O]O2- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 H[13C]O[18O]O- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 Ca[13C]O3 6.034e-008 6.044e-008 -7.219 -7.219 0.001 [13C]O[18O] 4.544e-008 4.552e-008 -7.343 -7.342 0.001 [13C]O3-2 3.093e-008 2.168e-008 -7.510 -7.664 -0.154 CaH[13C]O[18O]O+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 CaH[13C][18O]O2+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 CaH[13C]O2[18O]+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 Ca[13C]O2[18O] 3.612e-010 3.618e-010 -9.442 -9.442 0.001 H[13C][18O]O[18O]- 2.072e-010 1.895e-010 -9.684 -9.722 -0.039 H[13C][18O]2O- 2.072e-010 1.895e-010 -9.684 -9.722 -0.039 H[13C]O[18O]2- 2.072e-010 1.895e-010 -9.684 -9.722 -0.039 [13C]O2[18O]-2 1.851e-010 1.297e-010 -9.733 -9.887 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -133.821 -133.820 0.001 [14C](4) 3.414e-015 H[14C]O3- 2.757e-015 2.523e-015 -14.560 -14.598 -0.039 [14C]O2 5.740e-016 5.750e-016 -15.241 -15.240 0.001 CaH[14C]O3+ 5.825e-017 5.344e-017 -16.235 -16.272 -0.037 H[14C][18O]O2- 5.501e-018 5.034e-018 -17.260 -17.298 -0.039 H[14C]O[18O]O- 5.501e-018 5.034e-018 -17.260 -17.298 -0.039 H[14C]O2[18O]- 5.501e-018 5.034e-018 -17.260 -17.298 -0.039 Ca[14C]O3 3.192e-018 3.198e-018 -17.496 -17.495 0.001 [14C]O[18O] 2.387e-018 2.391e-018 -17.622 -17.621 0.001 [14C]O3-2 1.636e-018 1.147e-018 -17.786 -17.940 -0.154 CaH[14C]O2[18O]+ 1.162e-019 1.066e-019 -18.935 -18.972 -0.037 CaH[14C][18O]O2+ 1.162e-019 1.066e-019 -18.935 -18.972 -0.037 CaH[14C]O[18O]O+ 1.162e-019 1.066e-019 -18.935 -18.972 -0.037 Ca[14C]O2[18O] 1.911e-020 1.914e-020 -19.719 -19.718 0.001 H[14C][18O]O[18O]- 1.098e-020 1.004e-020 -19.960 -19.998 -0.039 H[14C]O[18O]2- 1.098e-020 1.004e-020 -19.960 -19.998 -0.039 H[14C][18O]2O- 1.098e-020 1.004e-020 -19.960 -19.998 -0.039 [14C]O2[18O]-2 9.794e-021 6.865e-021 -20.009 -20.163 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 1.012e-017 O[18O] 1.010e-017 1.012e-017 -16.996 -16.995 0.001 [18O]2 1.007e-020 1.009e-020 -19.997 -19.996 0.001 ------------------------------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) -120.68 -123.54 -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) -19.14 -20.64 -1.50 [14C][18O]2 [14C]H4(g) -130.96 -133.82 -2.86 [14C]H4 [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] [18O]2(g) -17.71 -20.00 -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) -118.72 -121.58 -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) -35.74 -38.89 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.70 -14.60 -2.89 O2 O[18O](g) -14.40 -17.30 -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. Irreversible reaction defined in simulation 15. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 5.38489e-013 45.794 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 -18.058 permil R(14C) CO2(aq) 5.30804e-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 -9.5154 permil R(14C) HCO3- 5.40080e-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 5.38531e-013 45.798 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.10957e-002 -7.5536 permil R(14C) Calcite 5.42221e-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 -2.253e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -7.4385e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6718e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.458e-005 6.439e-005 [14C] 3.145e-015 3.136e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 10.818 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -121.055 -121.054 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.039e-008 6.049e-008 -7.219 -7.218 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.459e-039 H2 1.730e-039 1.732e-039 -38.762 -38.761 0.001 O(0) 2.773e-015 O2 1.381e-015 1.383e-015 -14.860 -14.859 0.001 O[18O] 5.511e-018 5.520e-018 -17.259 -17.258 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -123.015 -123.014 0.001 [13C](4) 6.458e-005 H[13C]O3- 5.208e-005 4.766e-005 -4.283 -4.322 -0.039 [13C]O2 1.094e-005 1.095e-005 -4.961 -4.960 0.001 CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 H[13C][18O]O2- 1.039e-007 9.508e-008 -6.983 -7.022 -0.039 H[13C]O[18O]O- 1.039e-007 9.508e-008 -6.983 -7.022 -0.039 H[13C]O2[18O]- 1.039e-007 9.508e-008 -6.983 -7.022 -0.039 Ca[13C]O3 6.039e-008 6.049e-008 -7.219 -7.218 0.001 [13C]O[18O] 4.548e-008 4.555e-008 -7.342 -7.341 0.001 [13C]O3-2 3.095e-008 2.169e-008 -7.509 -7.664 -0.154 CaH[13C][18O]O2+ 2.195e-009 2.014e-009 -8.659 -8.696 -0.037 CaH[13C]O2[18O]+ 2.195e-009 2.014e-009 -8.659 -8.696 -0.037 CaH[13C]O[18O]O+ 2.195e-009 2.014e-009 -8.659 -8.696 -0.037 Ca[13C]O2[18O] 3.615e-010 3.620e-010 -9.442 -9.441 0.001 H[13C][18O]O[18O]- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 H[13C][18O]2O- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 H[13C]O[18O]2- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 [13C]O2[18O]-2 1.853e-010 1.299e-010 -9.732 -9.887 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -133.330 -133.329 0.001 [14C](4) 3.145e-015 H[14C]O3- 2.540e-015 2.324e-015 -14.595 -14.634 -0.039 [14C]O2 5.288e-016 5.297e-016 -15.277 -15.276 0.001 CaH[14C]O3+ 5.366e-017 4.923e-017 -16.270 -16.308 -0.037 H[14C][18O]O2- 5.068e-018 4.637e-018 -17.295 -17.334 -0.039 H[14C]O[18O]O- 5.068e-018 4.637e-018 -17.295 -17.334 -0.039 H[14C]O2[18O]- 5.068e-018 4.637e-018 -17.295 -17.334 -0.039 Ca[14C]O3 2.941e-018 2.946e-018 -17.532 -17.531 0.001 [14C]O[18O] 2.199e-018 2.202e-018 -17.658 -17.657 0.001 [14C]O3-2 1.507e-018 1.057e-018 -17.822 -17.976 -0.154 CaH[14C]O2[18O]+ 1.071e-019 9.822e-020 -18.970 -19.008 -0.037 CaH[14C][18O]O2+ 1.071e-019 9.822e-020 -18.970 -19.008 -0.037 CaH[14C]O[18O]O+ 1.071e-019 9.822e-020 -18.970 -19.008 -0.037 Ca[14C]O2[18O] 1.760e-020 1.763e-020 -19.754 -19.754 0.001 H[14C]O[18O]2- 1.011e-020 9.252e-021 -19.995 -20.034 -0.039 H[14C][18O]2O- 1.011e-020 9.252e-021 -19.995 -20.034 -0.039 H[14C][18O]O[18O]- 1.011e-020 9.252e-021 -19.995 -20.034 -0.039 [14C]O2[18O]-2 9.022e-021 6.324e-021 -20.045 -20.199 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 5.522e-018 O[18O] 5.511e-018 5.520e-018 -17.259 -17.258 0.001 [18O]2 5.498e-021 5.507e-021 -20.260 -20.259 0.001 ------------------------------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) -120.15 -123.01 -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) -19.17 -20.68 -1.50 [14C][18O]2 [14C]H4(g) -130.47 -133.33 -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) -17.97 -20.26 -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) -118.19 -121.05 -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) -35.61 -38.76 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.97 -14.86 -2.89 O2 O[18O](g) -14.67 -17.56 -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. Irreversible reaction defined in simulation 16. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 2.45e-016 2.45e-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 -10.228 permil R(14C) 4.96073e-013 42.187 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(13C) CO2(aq) 1.09867e-002 -17.31 permil R(14C) CO2(aq) 4.88993e-013 41.585 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 -8.7612 permil R(14C) HCO3- 4.97538e-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 4.96111e-013 42.19 pmc R(13C) CH4(aq) 1.09867e-002 -17.31 permil R(14C) CH4(aq) 4.88993e-013 41.585 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11042e-002 -6.7979 permil R(14C) Calcite 4.99511e-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 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 -1.6003e-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 8.8818e-013 0 Alpha 14C CH4(aq)/CO2(aq) 1 1.9318e-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 [13C] 6.462e-005 6.444e-005 [14C] 2.897e-015 2.889e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.659 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 5.787e-022 CH4 5.787e-022 5.797e-022 -21.238 -21.237 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.043e-008 6.053e-008 -7.219 -7.218 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.114e-014 H2 1.557e-014 1.560e-014 -13.808 -13.807 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -64.769 -64.768 0.001 O[18O] 0.000e+000 0.000e+000 -67.167 -67.167 0.001 [13C](-4) 6.358e-024 [13C]H4 6.358e-024 6.368e-024 -23.197 -23.196 0.001 [13C](4) 6.462e-005 H[13C]O3- 5.212e-005 4.769e-005 -4.283 -4.322 -0.039 [13C]O2 1.094e-005 1.096e-005 -4.961 -4.960 0.001 CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 H[13C]O[18O]O- 1.040e-007 9.515e-008 -6.983 -7.022 -0.039 H[13C]O2[18O]- 1.040e-007 9.515e-008 -6.983 -7.022 -0.039 H[13C][18O]O2- 1.040e-007 9.515e-008 -6.983 -7.022 -0.039 Ca[13C]O3 6.043e-008 6.053e-008 -7.219 -7.218 0.001 [13C]O[18O] 4.551e-008 4.559e-008 -7.342 -7.341 0.001 [13C]O3-2 3.097e-008 2.171e-008 -7.509 -7.663 -0.154 CaH[13C]O2[18O]+ 2.197e-009 2.015e-009 -8.658 -8.696 -0.037 CaH[13C]O[18O]O+ 2.197e-009 2.015e-009 -8.658 -8.696 -0.037 CaH[13C][18O]O2+ 2.197e-009 2.015e-009 -8.658 -8.696 -0.037 Ca[13C]O2[18O] 3.617e-010 3.623e-010 -9.442 -9.441 0.001 H[13C][18O]O[18O]- 2.075e-010 1.898e-010 -9.683 -9.722 -0.039 H[13C][18O]2O- 2.075e-010 1.898e-010 -9.683 -9.722 -0.039 H[13C]O[18O]2- 2.075e-010 1.898e-010 -9.683 -9.722 -0.039 [13C]O2[18O]-2 1.854e-010 1.299e-010 -9.732 -9.886 -0.154 [14C](-4) 2.830e-034 [14C]H4 2.830e-034 2.834e-034 -33.548 -33.548 0.001 [14C](4) 2.897e-015 H[14C]O3- 2.340e-015 2.141e-015 -14.631 -14.669 -0.039 [14C]O2 4.871e-016 4.879e-016 -15.312 -15.312 0.001 CaH[14C]O3+ 4.943e-017 4.535e-017 -16.306 -16.343 -0.037 H[14C][18O]O2- 4.669e-018 4.272e-018 -17.331 -17.369 -0.039 H[14C]O[18O]O- 4.669e-018 4.272e-018 -17.331 -17.369 -0.039 H[14C]O2[18O]- 4.669e-018 4.272e-018 -17.331 -17.369 -0.039 Ca[14C]O3 2.709e-018 2.714e-018 -17.567 -17.566 0.001 [14C]O[18O] 2.026e-018 2.029e-018 -17.693 -17.693 0.001 [14C]O3-2 1.389e-018 9.733e-019 -17.857 -18.012 -0.154 CaH[14C]O2[18O]+ 9.862e-020 9.048e-020 -19.006 -19.043 -0.037 CaH[14C][18O]O2+ 9.862e-020 9.048e-020 -19.006 -19.043 -0.037 CaH[14C]O[18O]O+ 9.862e-020 9.048e-020 -19.006 -19.043 -0.037 Ca[14C]O2[18O] 1.622e-020 1.624e-020 -19.790 -19.789 0.001 H[14C][18O]2O- 9.315e-021 8.523e-021 -20.031 -20.069 -0.039 H[14C][18O]O[18O]- 9.315e-021 8.523e-021 -20.031 -20.069 -0.039 H[14C]O[18O]2- 9.315e-021 8.523e-021 -20.031 -20.069 -0.039 [14C]O2[18O]-2 8.312e-021 5.826e-021 -20.080 -20.235 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.167 -67.167 0.001 [18O]2 0.000e+000 0.000e+000 -70.169 -70.168 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -20.34 -23.20 -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) -19.21 -20.71 -1.50 [14C][18O]2 [14C]H4(g) -30.69 -33.55 -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) -67.88 -70.17 -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) -20.37 -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) -18.38 -21.24 -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) -10.66 -13.81 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -61.88 -64.77 -2.89 O2 O[18O](g) -64.58 -67.47 -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. Irreversible reaction defined in simulation 17. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -9.5336 permil R(14C) 4.56997e-013 38.864 pmc R(18O) H2O(l) 1.99518e-003 -4.9964 permil R(18O) OH- 1.92122e-003 -41.883 permil R(18O) H3O+ 2.04132e-003 18.011 permil R(13C) CO2(aq) 1.09944e-002 -16.621 permil R(14C) CO2(aq) 4.50475e-013 38.309 pmc R(18O) CO2(aq) 2.07915e-003 36.877 permil R(18O) HCO3- 1.99518e-003 -4.9964 permil R(13C) HCO3- 1.10900e-002 -8.0661 permil R(14C) HCO3- 4.58348e-013 38.979 pmc R(18O) CO3-2 1.99518e-003 -4.9964 permil R(13C) CO3-2 1.10741e-002 -9.4896 permil R(14C) CO3-2 4.57033e-013 38.867 pmc R(13C) CH4(aq) 1.09944e-002 -16.621 permil R(14C) CH4(aq) 4.50475e-013 38.309 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11120e-002 -6.1014 permil R(14C) Calcite 4.60165e-013 39.133 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.6829e-009 0 Alpha 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 -1.0436e-011 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 [13C] 6.467e-005 6.448e-005 [14C] 2.669e-015 2.661e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.443 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.080e-023 CH4 1.080e-023 1.082e-023 -22.967 -22.966 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.048e-008 6.057e-008 -7.218 -7.218 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.151e-014 H2 5.755e-015 5.764e-015 -14.240 -14.239 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -63.904 -63.903 0.001 O[18O] 0.000e+000 0.000e+000 -66.303 -66.302 0.001 [13C](-4) 1.187e-025 [13C]H4 1.187e-025 1.189e-025 -24.925 -24.925 0.001 [13C](4) 6.467e-005 H[13C]O3- 5.216e-005 4.772e-005 -4.283 -4.321 -0.039 [13C]O2 1.095e-005 1.097e-005 -4.960 -4.960 0.001 CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 H[13C]O2[18O]- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 H[13C][18O]O2- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 H[13C]O[18O]O- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 Ca[13C]O3 6.048e-008 6.057e-008 -7.218 -7.218 0.001 [13C]O[18O] 4.554e-008 4.562e-008 -7.342 -7.341 0.001 [13C]O3-2 3.100e-008 2.173e-008 -7.509 -7.663 -0.154 CaH[13C]O[18O]O+ 2.198e-009 2.017e-009 -8.658 -8.695 -0.037 CaH[13C][18O]O2+ 2.198e-009 2.017e-009 -8.658 -8.695 -0.037 CaH[13C]O2[18O]+ 2.198e-009 2.017e-009 -8.658 -8.695 -0.037 Ca[13C]O2[18O] 3.620e-010 3.626e-010 -9.441 -9.441 0.001 H[13C][18O]O[18O]- 2.076e-010 1.900e-010 -9.683 -9.721 -0.039 H[13C][18O]2O- 2.076e-010 1.900e-010 -9.683 -9.721 -0.039 H[13C]O[18O]2- 2.076e-010 1.900e-010 -9.683 -9.721 -0.039 [13C]O2[18O]-2 1.855e-010 1.300e-010 -9.732 -9.886 -0.154 [14C](-4) 4.864e-036 [14C]H4 4.864e-036 4.872e-036 -35.313 -35.312 0.001 [14C](4) 2.669e-015 H[14C]O3- 2.156e-015 1.972e-015 -14.666 -14.705 -0.039 [14C]O2 4.488e-016 4.495e-016 -15.348 -15.347 0.001 CaH[14C]O3+ 4.554e-017 4.178e-017 -16.342 -16.379 -0.037 H[14C][18O]O2- 4.301e-018 3.935e-018 -17.366 -17.405 -0.039 H[14C]O[18O]O- 4.301e-018 3.935e-018 -17.366 -17.405 -0.039 H[14C]O2[18O]- 4.301e-018 3.935e-018 -17.366 -17.405 -0.039 Ca[14C]O3 2.496e-018 2.500e-018 -17.603 -17.602 0.001 [14C]O[18O] 1.866e-018 1.869e-018 -17.729 -17.728 0.001 [14C]O3-2 1.279e-018 8.966e-019 -17.893 -18.047 -0.154 CaH[14C]O2[18O]+ 9.085e-020 8.335e-020 -19.042 -19.079 -0.037 CaH[14C][18O]O2+ 9.085e-020 8.335e-020 -19.042 -19.079 -0.037 CaH[14C]O[18O]O+ 9.085e-020 8.335e-020 -19.042 -19.079 -0.037 Ca[14C]O2[18O] 1.494e-020 1.496e-020 -19.826 -19.825 0.001 H[14C][18O]O[18O]- 8.581e-021 7.852e-021 -20.066 -20.105 -0.039 H[14C]O[18O]2- 8.581e-021 7.852e-021 -20.066 -20.105 -0.039 H[14C][18O]2O- 8.581e-021 7.852e-021 -20.066 -20.105 -0.039 [14C]O2[18O]-2 7.657e-021 5.367e-021 -20.116 -20.270 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -66.303 -66.302 0.001 [18O]2 0.000e+000 0.000e+000 -69.304 -69.303 0.001 ------------------------------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) -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) -19.24 -20.75 -1.50 [14C][18O]2 [14C]H4(g) -32.45 -35.31 -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) -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 -1.87 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) -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] ------------------ 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. Irreversible reaction defined in simulation 18. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -8.8941 permil R(14C) 4.21000e-013 35.803 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 -15.986 permil R(14C) CO2(aq) 4.14991e-013 35.292 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 -7.4256 permil R(14C) HCO3- 4.22244e-013 35.908 pmc R(18O) CO3-2 1.99518e-003 -4.9962 permil R(13C) CO3-2 1.10813e-002 -8.8501 permil R(14C) CO3-2 4.21033e-013 35.806 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11192e-002 -5.4597 permil R(14C) Calcite 4.23918e-013 36.051 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2752e-009 0 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 -1.6702e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.471e-005 6.452e-005 [14C] 2.459e-015 2.451e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 10.885 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -121.593 -121.592 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.103e-006 1.011e-006 -5.958 -5.995 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.051e-008 6.061e-008 -7.218 -7.217 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.538e-039 H2 1.269e-039 1.271e-039 -38.897 -38.896 0.001 O(0) 5.153e-015 O2 2.566e-015 2.570e-015 -14.591 -14.590 0.001 O[18O] 1.024e-017 1.026e-017 -16.990 -16.989 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -123.552 -123.551 0.001 [13C](4) 6.471e-005 H[13C]O3- 5.219e-005 4.775e-005 -4.282 -4.321 -0.039 [13C]O2 1.096e-005 1.098e-005 -4.960 -4.959 0.001 CaH[13C]O3+ 1.103e-006 1.011e-006 -5.958 -5.995 -0.037 H[13C][18O]O2- 1.041e-007 9.528e-008 -6.982 -7.021 -0.039 H[13C]O[18O]O- 1.041e-007 9.528e-008 -6.982 -7.021 -0.039 H[13C]O2[18O]- 1.041e-007 9.528e-008 -6.982 -7.021 -0.039 Ca[13C]O3 6.051e-008 6.061e-008 -7.218 -7.217 0.001 [13C]O[18O] 4.557e-008 4.565e-008 -7.341 -7.341 0.001 [13C]O3-2 3.102e-008 2.174e-008 -7.508 -7.663 -0.154 CaH[13C][18O]O2+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 CaH[13C]O2[18O]+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 CaH[13C]O[18O]O+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 Ca[13C]O2[18O] 3.622e-010 3.628e-010 -9.441 -9.440 0.001 H[13C][18O]O[18O]- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 H[13C][18O]2O- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 H[13C]O[18O]2- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 [13C]O2[18O]-2 1.856e-010 1.301e-010 -9.731 -9.886 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -133.975 -133.974 0.001 [14C](4) 2.459e-015 H[14C]O3- 1.986e-015 1.817e-015 -14.702 -14.741 -0.039 [14C]O2 4.134e-016 4.141e-016 -15.384 -15.383 0.001 CaH[14C]O3+ 4.195e-017 3.849e-017 -16.377 -16.415 -0.037 H[14C][18O]O2- 3.962e-018 3.625e-018 -17.402 -17.441 -0.039 H[14C]O[18O]O- 3.962e-018 3.625e-018 -17.402 -17.441 -0.039 H[14C]O2[18O]- 3.962e-018 3.625e-018 -17.402 -17.441 -0.039 Ca[14C]O3 2.299e-018 2.303e-018 -17.638 -17.638 0.001 [14C]O[18O] 1.719e-018 1.722e-018 -17.765 -17.764 0.001 [14C]O3-2 1.178e-018 8.260e-019 -17.929 -18.083 -0.154 CaH[14C]O2[18O]+ 8.370e-020 7.679e-020 -19.077 -19.115 -0.037 CaH[14C][18O]O2+ 8.370e-020 7.679e-020 -19.077 -19.115 -0.037 CaH[14C]O[18O]O+ 8.370e-020 7.679e-020 -19.077 -19.115 -0.037 Ca[14C]O2[18O] 1.376e-020 1.378e-020 -19.861 -19.861 0.001 H[14C]O[18O]2- 7.905e-021 7.233e-021 -20.102 -20.141 -0.039 H[14C][18O]2O- 7.905e-021 7.233e-021 -20.102 -20.141 -0.039 H[14C][18O]O[18O]- 7.905e-021 7.233e-021 -20.102 -20.141 -0.039 [14C]O2[18O]-2 7.054e-021 4.944e-021 -20.152 -20.306 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 1.026e-017 O[18O] 1.024e-017 1.026e-017 -16.990 -16.989 0.001 [18O]2 1.022e-020 1.023e-020 -19.991 -19.990 0.001 ------------------------------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) -120.69 -123.55 -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) -19.28 -20.78 -1.50 [14C][18O]2 [14C]H4(g) -131.11 -133.97 -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) -17.70 -19.99 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 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) -118.73 -121.59 -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) -35.75 -38.90 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.70 -14.59 -2.89 O2 O[18O](g) -14.40 -17.29 -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. Irreversible reaction defined in simulation 19. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -8.3047 permil R(14C) 3.87837e-013 32.983 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 -15.401 permil R(14C) CO2(aq) 3.82302e-013 32.512 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 -6.8355 permil R(14C) HCO3- 3.88983e-013 33.08 pmc R(18O) CO3-2 1.99518e-003 -4.9961 permil R(13C) CO3-2 1.10878e-002 -8.2607 permil R(14C) CO3-2 3.87868e-013 32.985 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11258e-002 -4.8683 permil R(14C) Calcite 3.90526e-013 33.211 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2813e-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 -1.6235e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.475e-005 6.456e-005 [14C] 2.265e-015 2.258e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.014 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.622 -122.621 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.404e-039 H2 7.019e-040 7.030e-040 -39.154 -39.153 0.001 O(0) 1.684e-014 O2 8.387e-015 8.401e-015 -14.076 -14.076 0.001 O[18O] 3.347e-017 3.352e-017 -16.475 -16.475 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.580 -124.579 0.001 [13C](4) 6.475e-005 H[13C]O3- 5.222e-005 4.778e-005 -4.282 -4.321 -0.039 [13C]O2 1.097e-005 1.098e-005 -4.960 -4.959 0.001 CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 H[13C]O[18O]O- 1.042e-007 9.534e-008 -6.982 -7.021 -0.039 H[13C]O2[18O]- 1.042e-007 9.534e-008 -6.982 -7.021 -0.039 H[13C][18O]O2- 1.042e-007 9.534e-008 -6.982 -7.021 -0.039 Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 [13C]O[18O] 4.560e-008 4.567e-008 -7.341 -7.340 0.001 [13C]O3-2 3.103e-008 2.175e-008 -7.508 -7.662 -0.154 CaH[13C]O2[18O]+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 CaH[13C]O[18O]O+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 CaH[13C][18O]O2+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 Ca[13C]O2[18O] 3.624e-010 3.630e-010 -9.441 -9.440 0.001 H[13C][18O]O[18O]- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 H[13C][18O]2O- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 H[13C]O[18O]2- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 [13C]O2[18O]-2 1.858e-010 1.302e-010 -9.731 -9.885 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.039 -135.039 0.001 [14C](4) 2.265e-015 H[14C]O3- 1.829e-015 1.674e-015 -14.738 -14.776 -0.039 [14C]O2 3.808e-016 3.815e-016 -15.419 -15.419 0.001 CaH[14C]O3+ 3.865e-017 3.545e-017 -16.413 -16.450 -0.037 H[14C][18O]O2- 3.650e-018 3.340e-018 -17.438 -17.476 -0.039 H[14C]O[18O]O- 3.650e-018 3.340e-018 -17.438 -17.476 -0.039 H[14C]O2[18O]- 3.650e-018 3.340e-018 -17.438 -17.476 -0.039 Ca[14C]O3 2.118e-018 2.122e-018 -17.674 -17.673 0.001 [14C]O[18O] 1.584e-018 1.586e-018 -17.800 -17.800 0.001 [14C]O3-2 1.086e-018 7.609e-019 -17.964 -18.119 -0.154 CaH[14C]O2[18O]+ 7.710e-020 7.074e-020 -19.113 -19.150 -0.037 CaH[14C][18O]O2+ 7.710e-020 7.074e-020 -19.113 -19.150 -0.037 CaH[14C]O[18O]O+ 7.710e-020 7.074e-020 -19.113 -19.150 -0.037 Ca[14C]O2[18O] 1.268e-020 1.270e-020 -19.897 -19.896 0.001 H[14C][18O]2O- 7.283e-021 6.663e-021 -20.138 -20.176 -0.039 H[14C][18O]O[18O]- 7.283e-021 6.663e-021 -20.138 -20.176 -0.039 H[14C]O[18O]2- 7.283e-021 6.663e-021 -20.138 -20.176 -0.039 [14C]O2[18O]-2 6.498e-021 4.555e-021 -20.187 -20.342 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 3.353e-017 O[18O] 3.347e-017 3.352e-017 -16.475 -16.475 0.001 [18O]2 3.339e-020 3.344e-020 -19.476 -19.476 0.001 ------------------------------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) -121.72 -124.58 -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) -19.32 -20.82 -1.50 [14C][18O]2 [14C]H4(g) -132.18 -135.04 -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) -17.19 -19.48 -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) -20.48 -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) -119.76 -122.62 -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) -36.00 -39.15 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.18 -14.08 -2.89 O2 O[18O](g) -13.88 -16.78 -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. Irreversible reaction defined in simulation 20. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -7.7617 permil R(14C) 3.57287e-013 30.384 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 -14.862 permil R(14C) CO2(aq) 3.52188e-013 29.951 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 -6.2916 permil R(14C) HCO3- 3.58343e-013 30.474 pmc R(18O) CO3-2 1.99518e-003 -4.9959 permil R(13C) CO3-2 1.10939e-002 -7.7177 permil R(14C) CO3-2 3.57315e-013 30.387 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11319e-002 -4.3234 permil R(14C) Calcite 3.59764e-013 30.595 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -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 -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 -1.7594e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.478e-005 6.459e-005 [14C] 2.087e-015 2.080e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.008 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.576 -122.575 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.995 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.441e-039 H2 7.205e-040 7.217e-040 -39.142 -39.142 0.001 O(0) 1.598e-014 O2 7.958e-015 7.971e-015 -14.099 -14.098 0.001 O[18O] 3.176e-017 3.181e-017 -16.498 -16.497 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.534 -124.534 0.001 [13C](4) 6.478e-005 H[13C]O3- 5.225e-005 4.781e-005 -4.282 -4.320 -0.039 [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.995 -0.037 H[13C]O2[18O]- 1.042e-007 9.539e-008 -6.982 -7.021 -0.039 H[13C][18O]O2- 1.042e-007 9.539e-008 -6.982 -7.021 -0.039 H[13C]O[18O]O- 1.042e-007 9.539e-008 -6.982 -7.021 -0.039 Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 [13C]O[18O] 4.562e-008 4.570e-008 -7.341 -7.340 0.001 [13C]O3-2 3.105e-008 2.176e-008 -7.508 -7.662 -0.154 CaH[13C]O[18O]O+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 CaH[13C][18O]O2+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 CaH[13C]O2[18O]+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 Ca[13C]O2[18O] 3.626e-010 3.632e-010 -9.441 -9.440 0.001 H[13C][18O]O[18O]- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 H[13C][18O]2O- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 H[13C]O[18O]2- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 [13C]O2[18O]-2 1.859e-010 1.303e-010 -9.731 -9.885 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.029 -135.029 0.001 [14C](4) 2.087e-015 H[14C]O3- 1.685e-015 1.542e-015 -14.773 -14.812 -0.039 [14C]O2 3.508e-016 3.514e-016 -15.455 -15.454 0.001 CaH[14C]O3+ 3.560e-017 3.266e-017 -16.449 -16.486 -0.037 H[14C][18O]O2- 3.363e-018 3.077e-018 -17.473 -17.512 -0.039 H[14C]O[18O]O- 3.363e-018 3.077e-018 -17.473 -17.512 -0.039 H[14C]O2[18O]- 3.363e-018 3.077e-018 -17.473 -17.512 -0.039 Ca[14C]O3 1.951e-018 1.954e-018 -17.710 -17.709 0.001 [14C]O[18O] 1.459e-018 1.461e-018 -17.836 -17.835 0.001 [14C]O3-2 1.000e-018 7.010e-019 -18.000 -18.154 -0.154 CaH[14C]O2[18O]+ 7.103e-020 6.517e-020 -19.149 -19.186 -0.037 CaH[14C][18O]O2+ 7.103e-020 6.517e-020 -19.149 -19.186 -0.037 CaH[14C]O[18O]O+ 7.103e-020 6.517e-020 -19.149 -19.186 -0.037 Ca[14C]O2[18O] 1.168e-020 1.170e-020 -19.933 -19.932 0.001 H[14C][18O]O[18O]- 6.709e-021 6.139e-021 -20.173 -20.212 -0.039 H[14C]O[18O]2- 6.709e-021 6.139e-021 -20.173 -20.212 -0.039 H[14C][18O]2O- 6.709e-021 6.139e-021 -20.173 -20.212 -0.039 [14C]O2[18O]-2 5.986e-021 4.196e-021 -20.223 -20.377 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 3.182e-017 O[18O] 3.176e-017 3.181e-017 -16.498 -16.497 0.001 [18O]2 3.168e-020 3.173e-020 -19.499 -19.499 0.001 ------------------------------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) -121.67 -124.53 -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) -19.35 -20.85 -1.50 [14C][18O]2 [14C]H4(g) -132.17 -135.03 -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) -17.21 -19.50 -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) -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) -119.72 -122.58 -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) -35.99 -39.14 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.21 -14.10 -2.89 O2 O[18O](g) -13.91 -16.80 -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. Irreversible reaction defined in simulation 21. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -7.2613 permil R(14C) 3.29143e-013 27.991 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 -14.365 permil R(14C) CO2(aq) 3.24446e-013 27.592 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 -5.7904 permil R(14C) HCO3- 3.30116e-013 28.074 pmc R(18O) CO3-2 1.99518e-003 -4.9958 permil R(13C) CO3-2 1.10995e-002 -7.2172 permil R(14C) CO3-2 3.29169e-013 27.993 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11375e-002 -3.8212 permil R(14C) Calcite 3.31425e-013 28.185 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -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 -1.4705e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.482e-005 6.463e-005 [14C] 1.922e-015 1.917e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 10.838 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -121.218 -121.217 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.149e-039 H2 1.574e-039 1.577e-039 -38.803 -38.802 0.001 O(0) 3.346e-015 O2 1.667e-015 1.669e-015 -14.778 -14.777 0.001 O[18O] 6.650e-018 6.661e-018 -17.177 -17.176 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -123.176 -123.175 0.001 [13C](4) 6.482e-005 H[13C]O3- 5.228e-005 4.783e-005 -4.282 -4.320 -0.039 [13C]O2 1.098e-005 1.100e-005 -4.960 -4.959 0.001 CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 H[13C][18O]O2- 1.043e-007 9.543e-008 -6.982 -7.020 -0.039 H[13C]O[18O]O- 1.043e-007 9.543e-008 -6.982 -7.020 -0.039 H[13C]O2[18O]- 1.043e-007 9.543e-008 -6.982 -7.020 -0.039 Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 [13C]O[18O] 4.565e-008 4.572e-008 -7.341 -7.340 0.001 [13C]O3-2 3.107e-008 2.177e-008 -7.508 -7.662 -0.154 CaH[13C][18O]O2+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 CaH[13C]O2[18O]+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 CaH[13C]O[18O]O+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 Ca[13C]O2[18O] 3.628e-010 3.634e-010 -9.440 -9.440 0.001 H[13C][18O]O[18O]- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 H[13C][18O]2O- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 H[13C]O[18O]2- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 [13C]O2[18O]-2 1.859e-010 1.303e-010 -9.731 -9.885 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -133.707 -133.706 0.001 [14C](4) 1.922e-015 H[14C]O3- 1.553e-015 1.421e-015 -14.809 -14.848 -0.039 [14C]O2 3.232e-016 3.237e-016 -15.491 -15.490 0.001 CaH[14C]O3+ 3.280e-017 3.009e-017 -16.484 -16.522 -0.037 H[14C][18O]O2- 3.098e-018 2.834e-018 -17.509 -17.548 -0.039 H[14C]O[18O]O- 3.098e-018 2.834e-018 -17.509 -17.548 -0.039 H[14C]O2[18O]- 3.098e-018 2.834e-018 -17.509 -17.548 -0.039 Ca[14C]O3 1.798e-018 1.800e-018 -17.745 -17.745 0.001 [14C]O[18O] 1.344e-018 1.346e-018 -17.872 -17.871 0.001 [14C]O3-2 9.213e-019 6.458e-019 -18.036 -18.190 -0.154 CaH[14C]O2[18O]+ 6.543e-020 6.003e-020 -19.184 -19.222 -0.037 CaH[14C][18O]O2+ 6.543e-020 6.003e-020 -19.184 -19.222 -0.037 CaH[14C]O[18O]O+ 6.543e-020 6.003e-020 -19.184 -19.222 -0.037 Ca[14C]O2[18O] 1.076e-020 1.078e-020 -19.968 -19.968 0.001 H[14C]O[18O]2- 6.180e-021 5.655e-021 -20.209 -20.248 -0.039 H[14C][18O]2O- 6.180e-021 5.655e-021 -20.209 -20.248 -0.039 H[14C][18O]O[18O]- 6.180e-021 5.655e-021 -20.209 -20.248 -0.039 [14C]O2[18O]-2 5.515e-021 3.865e-021 -20.258 -20.413 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 6.663e-018 O[18O] 6.650e-018 6.661e-018 -17.177 -17.176 0.001 [18O]2 6.634e-021 6.645e-021 -20.178 -20.178 0.001 ------------------------------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) -120.32 -123.18 -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) -19.39 -20.89 -1.50 [14C][18O]2 [14C]H4(g) -130.85 -133.71 -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) -17.89 -20.18 -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) -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) -118.36 -121.22 -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) -35.65 -38.80 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.89 -14.78 -2.89 O2 O[18O](g) -14.59 -17.48 -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. Irreversible reaction defined in simulation 22. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -6.8001 permil R(14C) 3.03216e-013 25.786 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(13C) CO2(aq) 1.10247e-002 -13.908 permil R(14C) CO2(aq) 2.98889e-013 25.418 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 -5.3286 permil R(14C) HCO3- 3.04112e-013 25.862 pmc R(18O) CO3-2 1.99518e-003 -4.9957 permil R(13C) CO3-2 1.11047e-002 -6.7561 permil R(14C) CO3-2 3.03240e-013 25.788 pmc R(13C) CH4(aq) 1.10247e-002 -13.908 permil R(14C) CH4(aq) 2.98889e-013 25.418 pmc R(18O) Calcite 2.05262e-003 23.651 permil R(13C) Calcite 1.11427e-002 -3.3585 permil R(14C) Calcite 3.05318e-013 25.965 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.6852e-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 13C CH4(aq)/CO2(aq) 1 1.4211e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 1.4211e-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 [13C] 6.485e-005 6.466e-005 [14C] 1.771e-015 1.766e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.690 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.018e-021 CH4 1.018e-021 1.019e-021 -20.992 -20.992 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.586e-014 H2 1.793e-014 1.796e-014 -13.746 -13.746 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -64.891 -64.890 0.001 O[18O] 0.000e+000 0.000e+000 -67.290 -67.289 0.001 [13C](-4) 1.122e-023 [13C]H4 1.122e-023 1.124e-023 -22.950 -22.949 0.001 [13C](4) 6.485e-005 H[13C]O3- 5.230e-005 4.785e-005 -4.281 -4.320 -0.039 [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 H[13C]O[18O]O- 1.043e-007 9.548e-008 -6.982 -7.020 -0.039 H[13C]O2[18O]- 1.043e-007 9.548e-008 -6.982 -7.020 -0.039 H[13C][18O]O2- 1.043e-007 9.548e-008 -6.982 -7.020 -0.039 Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 [13C]O[18O] 4.567e-008 4.574e-008 -7.340 -7.340 0.001 [13C]O3-2 3.108e-008 2.178e-008 -7.508 -7.662 -0.154 CaH[13C]O2[18O]+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 CaH[13C]O[18O]O+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 CaH[13C][18O]O2+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 Ca[13C]O2[18O] 3.630e-010 3.636e-010 -9.440 -9.439 0.001 H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 H[13C][18O]2O- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 [13C]O2[18O]-2 1.860e-010 1.304e-010 -9.730 -9.885 -0.154 [14C](-4) 3.042e-034 [14C]H4 3.042e-034 3.047e-034 -33.517 -33.516 0.001 [14C](4) 1.771e-015 H[14C]O3- 1.430e-015 1.309e-015 -14.845 -14.883 -0.039 [14C]O2 2.977e-016 2.982e-016 -15.526 -15.525 0.001 CaH[14C]O3+ 3.021e-017 2.772e-017 -16.520 -16.557 -0.037 H[14C][18O]O2- 2.854e-018 2.611e-018 -17.545 -17.583 -0.039 H[14C]O[18O]O- 2.854e-018 2.611e-018 -17.545 -17.583 -0.039 H[14C]O2[18O]- 2.854e-018 2.611e-018 -17.545 -17.583 -0.039 Ca[14C]O3 1.656e-018 1.659e-018 -17.781 -17.780 0.001 [14C]O[18O] 1.238e-018 1.240e-018 -17.907 -17.907 0.001 [14C]O3-2 8.487e-019 5.949e-019 -18.071 -18.226 -0.154 CaH[14C]O2[18O]+ 6.028e-020 5.530e-020 -19.220 -19.257 -0.037 CaH[14C][18O]O2+ 6.028e-020 5.530e-020 -19.220 -19.257 -0.037 CaH[14C]O[18O]O+ 6.028e-020 5.530e-020 -19.220 -19.257 -0.037 Ca[14C]O2[18O] 9.912e-021 9.928e-021 -20.004 -20.003 0.001 H[14C][18O]2O- 5.693e-021 5.209e-021 -20.245 -20.283 -0.039 H[14C][18O]O[18O]- 5.693e-021 5.209e-021 -20.245 -20.283 -0.039 H[14C]O[18O]2- 5.693e-021 5.209e-021 -20.245 -20.283 -0.039 [14C]O2[18O]-2 5.080e-021 3.561e-021 -20.294 -20.448 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.290 -67.289 0.001 [18O]2 0.000e+000 0.000e+000 -70.291 -70.290 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -20.09 -22.95 -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) -19.42 -20.93 -1.50 [14C][18O]2 [14C]H4(g) -30.66 -33.52 -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) -68.00 -70.29 -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) -20.59 -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) -18.13 -20.99 -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) -10.60 -13.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.00 -64.89 -2.89 O2 O[18O](g) -64.70 -67.59 -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. Irreversible reaction defined in simulation 23. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -6.3752 permil R(14C) 2.79331e-013 23.755 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(13C) CO2(aq) 1.10294e-002 -13.486 permil R(14C) CO2(aq) 2.75345e-013 23.416 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 -4.9031 permil R(14C) HCO3- 2.80156e-013 23.825 pmc R(18O) CO3-2 1.99518e-003 -4.9955 permil R(13C) CO3-2 1.11094e-002 -6.3311 permil R(14C) CO3-2 2.79353e-013 23.757 pmc R(13C) CH4(aq) 1.10294e-002 -13.486 permil R(14C) CH4(aq) 2.75345e-013 23.416 pmc R(18O) Calcite 2.05262e-003 23.651 permil R(13C) Calcite 1.11474e-002 -2.9321 permil R(14C) Calcite 2.81267e-013 23.92 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.7278e-009 0 Alpha 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 2.065e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-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 [13C] 6.487e-005 6.468e-005 [14C] 1.631e-015 1.626e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.011 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 3.791e-019 CH4 3.791e-019 3.797e-019 -18.421 -18.421 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.575e-013 H2 7.877e-014 7.890e-014 -13.104 -13.103 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.177 -66.176 0.001 O[18O] 0.000e+000 0.000e+000 -68.576 -68.575 0.001 [13C](-4) 4.181e-021 [13C]H4 4.181e-021 4.188e-021 -20.379 -20.378 0.001 [13C](4) 6.487e-005 H[13C]O3- 5.232e-005 4.787e-005 -4.281 -4.320 -0.039 [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 H[13C]O2[18O]- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 H[13C][18O]O2- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 H[13C]O[18O]O- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 [13C]O[18O] 4.569e-008 4.576e-008 -7.340 -7.339 0.001 [13C]O3-2 3.109e-008 2.179e-008 -7.507 -7.662 -0.154 CaH[13C]O[18O]O+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 CaH[13C][18O]O2+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 CaH[13C]O2[18O]+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 Ca[13C]O2[18O] 3.631e-010 3.637e-010 -9.440 -9.439 0.001 H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 [13C]O2[18O]-2 1.861e-010 1.304e-010 -9.730 -9.885 -0.154 [14C](-4) 1.044e-031 [14C]H4 1.044e-031 1.046e-031 -30.981 -30.981 0.001 [14C](4) 1.631e-015 H[14C]O3- 1.318e-015 1.206e-015 -14.880 -14.919 -0.039 [14C]O2 2.743e-016 2.747e-016 -15.562 -15.561 0.001 CaH[14C]O3+ 2.783e-017 2.553e-017 -16.555 -16.593 -0.037 H[14C][18O]O2- 2.629e-018 2.405e-018 -17.580 -17.619 -0.039 H[14C]O[18O]O- 2.629e-018 2.405e-018 -17.580 -17.619 -0.039 H[14C]O2[18O]- 2.629e-018 2.405e-018 -17.580 -17.619 -0.039 Ca[14C]O3 1.525e-018 1.528e-018 -17.817 -17.816 0.001 [14C]O[18O] 1.141e-018 1.142e-018 -17.943 -17.942 0.001 [14C]O3-2 7.819e-019 5.480e-019 -18.107 -18.261 -0.154 CaH[14C]O2[18O]+ 5.553e-020 5.095e-020 -19.255 -19.293 -0.037 CaH[14C][18O]O2+ 5.553e-020 5.095e-020 -19.255 -19.293 -0.037 CaH[14C]O[18O]O+ 5.553e-020 5.095e-020 -19.255 -19.293 -0.037 Ca[14C]O2[18O] 9.131e-021 9.146e-021 -20.039 -20.039 0.001 H[14C][18O]O[18O]- 5.245e-021 4.799e-021 -20.280 -20.319 -0.039 H[14C]O[18O]2- 5.245e-021 4.799e-021 -20.280 -20.319 -0.039 H[14C][18O]2O- 5.245e-021 4.799e-021 -20.280 -20.319 -0.039 [14C]O2[18O]-2 4.680e-021 3.280e-021 -20.330 -20.484 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.576 -68.575 0.001 [18O]2 0.000e+000 0.000e+000 -71.577 -71.576 0.001 ------------------------------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) -17.52 -20.38 -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) -19.46 -20.96 -1.50 [14C][18O]2 [14C]H4(g) -28.12 -30.98 -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) -69.29 -71.58 -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) -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) -15.56 -18.42 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.95 -13.10 -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) -63.28 -66.18 -2.89 O2 O[18O](g) -65.98 -68.88 -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. Irreversible reaction defined in simulation 24. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -5.9837 permil R(14C) 2.57327e-013 21.884 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(13C) CO2(aq) 1.10338e-002 -13.097 permil R(14C) CO2(aq) 2.53655e-013 21.571 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 -4.5109 permil R(14C) HCO3- 2.58088e-013 21.948 pmc R(18O) CO3-2 1.99518e-003 -4.9954 permil R(13C) CO3-2 1.11138e-002 -5.9395 permil R(14C) CO3-2 2.57347e-013 21.885 pmc R(13C) CH4(aq) 1.10338e-002 -13.097 permil R(14C) CH4(aq) 2.53655e-013 21.571 pmc R(18O) Calcite 2.05262e-003 23.651 permil R(13C) Calcite 1.11518e-002 -2.5392 permil R(14C) Calcite 2.59111e-013 22.035 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.8054e-009 0 Alpha 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 -1.7764e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -1.9984e-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 [13C] 6.490e-005 6.471e-005 [14C] 1.503e-015 1.498e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.073 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.182e-018 CH4 1.182e-018 1.184e-018 -17.927 -17.927 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.094e-013 H2 1.047e-013 1.049e-013 -12.980 -12.979 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.424 -66.423 0.001 O[18O] 0.000e+000 0.000e+000 -68.823 -68.822 0.001 [13C](-4) 1.304e-020 [13C]H4 1.304e-020 1.307e-020 -19.885 -19.884 0.001 [13C](4) 6.490e-005 H[13C]O3- 5.234e-005 4.789e-005 -4.281 -4.320 -0.039 [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 H[13C][18O]O2- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 H[13C]O[18O]O- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 H[13C]O2[18O]- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 [13C]O[18O] 4.571e-008 4.578e-008 -7.340 -7.339 0.001 [13C]O3-2 3.111e-008 2.180e-008 -7.507 -7.661 -0.154 CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 Ca[13C]O2[18O] 3.633e-010 3.639e-010 -9.440 -9.439 0.001 H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 [13C]O2[18O]-2 1.862e-010 1.305e-010 -9.730 -9.884 -0.154 [14C](-4) 2.999e-031 [14C]H4 2.999e-031 3.004e-031 -30.523 -30.522 0.001 [14C](4) 1.503e-015 H[14C]O3- 1.214e-015 1.111e-015 -14.916 -14.954 -0.039 [14C]O2 2.527e-016 2.531e-016 -15.597 -15.597 0.001 CaH[14C]O3+ 2.564e-017 2.352e-017 -16.591 -16.628 -0.037 H[14C][18O]O2- 2.422e-018 2.216e-018 -17.616 -17.654 -0.039 H[14C]O[18O]O- 2.422e-018 2.216e-018 -17.616 -17.654 -0.039 H[14C]O2[18O]- 2.422e-018 2.216e-018 -17.616 -17.654 -0.039 Ca[14C]O3 1.405e-018 1.408e-018 -17.852 -17.852 0.001 [14C]O[18O] 1.051e-018 1.052e-018 -17.979 -17.978 0.001 [14C]O3-2 7.203e-019 5.049e-019 -18.143 -18.297 -0.154 CaH[14C]O2[18O]+ 5.116e-020 4.693e-020 -19.291 -19.329 -0.037 CaH[14C][18O]O2+ 5.116e-020 4.693e-020 -19.291 -19.329 -0.037 CaH[14C]O[18O]O+ 5.116e-020 4.693e-020 -19.291 -19.329 -0.037 Ca[14C]O2[18O] 8.412e-021 8.425e-021 -20.075 -20.074 0.001 H[14C]O[18O]2- 4.832e-021 4.421e-021 -20.316 -20.354 -0.039 H[14C][18O]2O- 4.832e-021 4.421e-021 -20.316 -20.354 -0.039 H[14C][18O]O[18O]- 4.832e-021 4.421e-021 -20.316 -20.354 -0.039 [14C]O2[18O]-2 4.311e-021 3.022e-021 -20.365 -20.520 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.823 -68.822 0.001 [18O]2 0.000e+000 0.000e+000 -71.824 -71.823 0.001 ------------------------------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) -17.02 -19.88 -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) -19.49 -21.00 -1.50 [14C][18O]2 [14C]H4(g) -27.66 -30.52 -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) -69.53 -71.82 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.66 -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) -15.07 -17.93 -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) -9.83 -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) -63.53 -66.42 -2.89 O2 O[18O](g) -66.23 -69.12 -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. Irreversible reaction defined in simulation 25. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -5.6229 permil R(14C) 2.37057e-013 20.16 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(13C) CO2(aq) 1.10378e-002 -12.739 permil R(14C) CO2(aq) 2.33674e-013 19.872 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 -4.1496 permil R(14C) HCO3- 2.37757e-013 20.219 pmc R(18O) CO3-2 1.99518e-003 -4.9952 permil R(13C) CO3-2 1.11178e-002 -5.5787 permil R(14C) CO3-2 2.37076e-013 20.161 pmc R(13C) CH4(aq) 1.10378e-002 -12.739 permil R(14C) CH4(aq) 2.33674e-013 19.872 pmc R(18O) Calcite 2.05262e-003 23.651 permil R(13C) Calcite 1.11559e-002 -2.1771 permil R(14C) Calcite 2.38700e-013 20.3 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.5492e-009 0 Alpha 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 4.4409e-013 0 Alpha 14C CH4(aq)/CO2(aq) 1 -1.1879e-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 [13C] 6.492e-005 6.473e-005 [14C] 1.384e-015 1.380e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.020 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 4.465e-019 CH4 4.465e-019 4.473e-019 -18.350 -18.349 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.641e-013 H2 8.207e-014 8.220e-014 -13.086 -13.085 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.212 -66.212 0.001 O[18O] 0.000e+000 0.000e+000 -68.611 -68.610 0.001 [13C](-4) 4.929e-021 [13C]H4 4.929e-021 4.937e-021 -20.307 -20.307 0.001 [13C](4) 6.492e-005 H[13C]O3- 5.236e-005 4.791e-005 -4.281 -4.320 -0.039 [13C]O2 1.100e-005 1.101e-005 -4.959 -4.958 0.001 CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 H[13C]O[18O]O- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 H[13C]O2[18O]- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 H[13C][18O]O2- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 [13C]O[18O] 4.572e-008 4.580e-008 -7.340 -7.339 0.001 [13C]O3-2 3.112e-008 2.181e-008 -7.507 -7.661 -0.154 CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 Ca[13C]O2[18O] 3.634e-010 3.640e-010 -9.440 -9.439 0.001 H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.154 [14C](-4) 1.043e-031 [14C]H4 1.043e-031 1.045e-031 -30.982 -30.981 0.001 [14C](4) 1.384e-015 H[14C]O3- 1.118e-015 1.023e-015 -14.951 -14.990 -0.039 [14C]O2 2.328e-016 2.332e-016 -15.633 -15.632 0.001 CaH[14C]O3+ 2.362e-017 2.167e-017 -16.627 -16.664 -0.037 H[14C][18O]O2- 2.231e-018 2.041e-018 -17.652 -17.690 -0.039 H[14C]O[18O]O- 2.231e-018 2.041e-018 -17.652 -17.690 -0.039 H[14C]O2[18O]- 2.231e-018 2.041e-018 -17.652 -17.690 -0.039 Ca[14C]O3 1.295e-018 1.297e-018 -17.888 -17.887 0.001 [14C]O[18O] 9.679e-019 9.695e-019 -18.014 -18.013 0.001 [14C]O3-2 6.635e-019 4.651e-019 -18.178 -18.332 -0.154 CaH[14C]O2[18O]+ 4.713e-020 4.324e-020 -19.327 -19.364 -0.037 CaH[14C][18O]O2+ 4.713e-020 4.324e-020 -19.327 -19.364 -0.037 CaH[14C]O[18O]O+ 4.713e-020 4.324e-020 -19.327 -19.364 -0.037 Ca[14C]O2[18O] 7.749e-021 7.762e-021 -20.111 -20.110 0.001 H[14C][18O]2O- 4.451e-021 4.073e-021 -20.352 -20.390 -0.039 H[14C][18O]O[18O]- 4.451e-021 4.073e-021 -20.352 -20.390 -0.039 H[14C]O[18O]2- 4.451e-021 4.073e-021 -20.352 -20.390 -0.039 [14C]O2[18O]-2 3.972e-021 2.784e-021 -20.401 -20.555 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.611 -68.610 0.001 [18O]2 0.000e+000 0.000e+000 -71.612 -71.612 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.45 -20.31 -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) -19.53 -21.03 -1.50 [14C][18O]2 [14C]H4(g) -28.12 -30.98 -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) -69.32 -71.61 -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) -20.69 -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) -15.49 -18.35 -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) -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) -63.32 -66.21 -2.89 O2 O[18O](g) -66.02 -68.91 -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. Irreversible reaction defined in simulation 26. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 6.65e-019 6.65e-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 -5.2904 permil R(14C) 2.18383e-013 18.572 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(13C) CO2(aq) 1.10415e-002 -12.409 permil R(14C) CO2(aq) 2.15267e-013 18.307 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 -3.8166 permil R(14C) HCO3- 2.19029e-013 18.627 pmc R(18O) CO3-2 1.99518e-003 -4.9951 permil R(13C) CO3-2 1.11215e-002 -5.2462 permil R(14C) CO3-2 2.18400e-013 18.573 pmc R(13C) CH4(aq) 1.10415e-002 -12.409 permil R(14C) CH4(aq) 2.15267e-013 18.307 pmc R(18O) Calcite 2.05263e-003 23.651 permil R(13C) Calcite 1.11596e-002 -1.8435 permil R(14C) Calcite 2.19897e-013 18.701 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -7.7716e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6435e-009 0 Alpha 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 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 [13C] 6.494e-005 6.475e-005 [14C] 1.275e-015 1.272e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.048 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 7.413e-019 CH4 7.413e-019 7.425e-019 -18.130 -18.129 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.863e-013 H2 9.315e-014 9.331e-014 -13.031 -13.030 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.322 -66.322 0.001 O[18O] 0.000e+000 0.000e+000 -68.721 -68.721 0.001 [13C](-4) 8.185e-021 [13C]H4 8.185e-021 8.199e-021 -20.087 -20.086 0.001 [13C](4) 6.494e-005 H[13C]O3- 5.238e-005 4.793e-005 -4.281 -4.319 -0.039 [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.993 -0.037 H[13C]O2[18O]- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 H[13C][18O]O2- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 H[13C]O[18O]O- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 [13C]O[18O] 4.574e-008 4.581e-008 -7.340 -7.339 0.001 [13C]O3-2 3.113e-008 2.182e-008 -7.507 -7.661 -0.154 CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.439 -9.439 0.001 H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 [13C]O2[18O]-2 1.863e-010 1.306e-010 -9.730 -9.884 -0.154 [14C](-4) 1.596e-031 [14C]H4 1.596e-031 1.598e-031 -30.797 -30.796 0.001 [14C](4) 1.275e-015 H[14C]O3- 1.030e-015 9.425e-016 -14.987 -15.026 -0.039 [14C]O2 2.144e-016 2.148e-016 -15.669 -15.668 0.001 CaH[14C]O3+ 2.176e-017 1.996e-017 -16.662 -16.700 -0.037 H[14C][18O]O2- 2.055e-018 1.880e-018 -17.687 -17.726 -0.039 H[14C]O[18O]O- 2.055e-018 1.880e-018 -17.687 -17.726 -0.039 H[14C]O2[18O]- 2.055e-018 1.880e-018 -17.687 -17.726 -0.039 Ca[14C]O3 1.193e-018 1.195e-018 -17.923 -17.923 0.001 [14C]O[18O] 8.917e-019 8.932e-019 -18.050 -18.049 0.001 [14C]O3-2 6.113e-019 4.284e-019 -18.214 -18.368 -0.154 CaH[14C]O2[18O]+ 4.341e-020 3.983e-020 -19.362 -19.400 -0.037 CaH[14C][18O]O2+ 4.341e-020 3.983e-020 -19.362 -19.400 -0.037 CaH[14C]O[18O]O+ 4.341e-020 3.983e-020 -19.362 -19.400 -0.037 Ca[14C]O2[18O] 7.138e-021 7.150e-021 -20.146 -20.146 0.001 H[14C][18O]O[18O]- 4.101e-021 3.752e-021 -20.387 -20.426 -0.039 H[14C]O[18O]2- 4.101e-021 3.752e-021 -20.387 -20.426 -0.039 H[14C][18O]2O- 4.101e-021 3.752e-021 -20.387 -20.426 -0.039 [14C]O2[18O]-2 3.659e-021 2.564e-021 -20.437 -20.591 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.721 -68.721 0.001 [18O]2 0.000e+000 0.000e+000 -71.722 -71.722 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.23 -20.09 -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) -19.56 -21.07 -1.50 [14C][18O]2 [14C]H4(g) -27.94 -30.80 -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) -69.43 -71.72 -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) -20.73 -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) -15.27 -18.13 -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) -9.88 -13.03 -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) -63.43 -66.32 -2.89 O2 O[18O](g) -66.13 -69.02 -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. Irreversible reaction defined in simulation 27. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.984 permil R(14C) 2.01181e-013 17.109 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(13C) CO2(aq) 1.10449e-002 -12.104 permil R(14C) CO2(aq) 1.98309e-013 16.865 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 -3.5098 permil R(14C) HCO3- 2.01775e-013 17.159 pmc R(18O) CO3-2 1.99518e-003 -4.995 permil R(13C) CO3-2 1.11250e-002 -4.9398 permil R(14C) CO3-2 2.01196e-013 17.11 pmc R(13C) CH4(aq) 1.10449e-002 -12.104 permil R(14C) CH4(aq) 1.98309e-013 16.865 pmc R(18O) Calcite 2.05263e-003 23.651 permil R(13C) Calcite 1.11630e-002 -1.5361 permil R(14C) Calcite 2.02575e-013 17.227 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.6589e-009 0 Alpha 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 -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 [13C] 6.496e-005 6.477e-005 [14C] 1.175e-015 1.171e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.075 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.482e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.229e-018 CH4 1.229e-018 1.231e-018 -17.910 -17.910 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.114e-013 H2 1.057e-013 1.059e-013 -12.976 -12.975 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.432 -66.431 0.001 O[18O] 0.000e+000 0.000e+000 -68.831 -68.830 0.001 [13C](-4) 1.357e-020 [13C]H4 1.357e-020 1.360e-020 -19.867 -19.867 0.001 [13C](4) 6.496e-005 H[13C]O3- 5.240e-005 4.794e-005 -4.281 -4.319 -0.039 [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 H[13C][18O]O2- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 H[13C]O[18O]O- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 H[13C]O2[18O]- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 [13C]O[18O] 4.575e-008 4.583e-008 -7.340 -7.339 0.001 [13C]O3-2 3.114e-008 2.182e-008 -7.507 -7.661 -0.154 CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.154 [14C](-4) 2.437e-031 [14C]H4 2.437e-031 2.441e-031 -30.613 -30.612 0.001 [14C](4) 1.175e-015 H[14C]O3- 9.489e-016 8.683e-016 -15.023 -15.061 -0.039 [14C]O2 1.975e-016 1.979e-016 -15.704 -15.704 0.001 CaH[14C]O3+ 2.005e-017 1.839e-017 -16.698 -16.735 -0.037 H[14C][18O]O2- 1.893e-018 1.732e-018 -17.723 -17.761 -0.039 H[14C]O[18O]O- 1.893e-018 1.732e-018 -17.723 -17.761 -0.039 H[14C]O2[18O]- 1.893e-018 1.732e-018 -17.723 -17.761 -0.039 Ca[14C]O3 1.099e-018 1.100e-018 -17.959 -17.958 0.001 [14C]O[18O] 8.215e-019 8.228e-019 -18.085 -18.085 0.001 [14C]O3-2 5.631e-019 3.947e-019 -18.249 -18.404 -0.154 CaH[14C]O2[18O]+ 3.999e-020 3.669e-020 -19.398 -19.435 -0.037 CaH[14C][18O]O2+ 3.999e-020 3.669e-020 -19.398 -19.435 -0.037 CaH[14C]O[18O]O+ 3.999e-020 3.669e-020 -19.398 -19.435 -0.037 Ca[14C]O2[18O] 6.576e-021 6.587e-021 -20.182 -20.181 0.001 H[14C]O[18O]2- 3.777e-021 3.456e-021 -20.423 -20.461 -0.039 H[14C][18O]2O- 3.777e-021 3.456e-021 -20.423 -20.461 -0.039 H[14C][18O]O[18O]- 3.777e-021 3.456e-021 -20.423 -20.461 -0.039 [14C]O2[18O]-2 3.371e-021 2.362e-021 -20.472 -20.627 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.831 -68.830 0.001 [18O]2 0.000e+000 0.000e+000 -71.832 -71.831 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.01 -19.87 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.60 -21.10 -1.50 [14C][18O]2 [14C]H4(g) -27.75 -30.61 -2.86 [14C]H4 [14C]O2(g) -14.23 -15.70 -1.47 [14C]O2 [14C]O[18O](g) -16.62 -18.40 -1.79 [14C]O[18O] [18O]2(g) -69.54 -71.83 -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) -20.76 -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) -15.05 -17.91 -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) -9.83 -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) -63.54 -66.43 -2.89 O2 O[18O](g) -66.24 -69.13 -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. Irreversible reaction defined in simulation 28. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.7017 permil R(14C) 1.85333e-013 15.761 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(13C) CO2(aq) 1.10480e-002 -11.824 permil R(14C) CO2(aq) 1.82688e-013 15.536 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 -3.227 permil R(14C) HCO3- 1.85880e-013 15.808 pmc R(18O) CO3-2 1.99518e-003 -4.9948 permil R(13C) CO3-2 1.11281e-002 -4.6575 permil R(14C) CO3-2 1.85347e-013 15.762 pmc R(13C) CH4(aq) 1.10480e-002 -11.824 permil R(14C) CH4(aq) 1.82688e-013 15.536 pmc R(18O) Calcite 2.05263e-003 23.651 permil R(13C) Calcite 1.11662e-002 -1.2528 permil R(14C) Calcite 1.86617e-013 15.87 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.6296e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -2.3315e-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 [13C] 6.498e-005 6.479e-005 [14C] 1.082e-015 1.079e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.138 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.482e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 3.948e-018 CH4 3.948e-018 3.954e-018 -17.404 -17.403 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.830e-013 H2 1.415e-013 1.417e-013 -12.849 -12.849 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.685 -66.685 0.001 O[18O] 0.000e+000 0.000e+000 -69.084 -69.084 0.001 [13C](-4) 4.362e-020 [13C]H4 4.362e-020 4.369e-020 -19.360 -19.360 0.001 [13C](4) 6.498e-005 H[13C]O3- 5.241e-005 4.795e-005 -4.281 -4.319 -0.039 [13C]O2 1.101e-005 1.102e-005 -4.958 -4.958 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 H[13C]O[18O]O- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 H[13C]O2[18O]- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 H[13C][18O]O2- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 [13C]O[18O] 4.576e-008 4.584e-008 -7.339 -7.339 0.001 [13C]O3-2 3.115e-008 2.183e-008 -7.507 -7.661 -0.154 CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 [13C]O2[18O]-2 1.864e-010 1.307e-010 -9.730 -9.884 -0.154 [14C](-4) 7.212e-031 [14C]H4 7.212e-031 7.224e-031 -30.142 -30.141 0.001 [14C](4) 1.082e-015 H[14C]O3- 8.742e-016 7.999e-016 -15.058 -15.097 -0.039 [14C]O2 1.820e-016 1.823e-016 -15.740 -15.739 0.001 CaH[14C]O3+ 1.847e-017 1.694e-017 -16.734 -16.771 -0.037 H[14C][18O]O2- 1.744e-018 1.596e-018 -17.758 -17.797 -0.039 H[14C]O[18O]O- 1.744e-018 1.596e-018 -17.758 -17.797 -0.039 H[14C]O2[18O]- 1.744e-018 1.596e-018 -17.758 -17.797 -0.039 Ca[14C]O3 1.012e-018 1.014e-018 -17.995 -17.994 0.001 [14C]O[18O] 7.567e-019 7.580e-019 -18.121 -18.120 0.001 [14C]O3-2 5.188e-019 3.636e-019 -18.285 -18.439 -0.154 CaH[14C]O2[18O]+ 3.684e-020 3.380e-020 -19.434 -19.471 -0.037 CaH[14C][18O]O2+ 3.684e-020 3.380e-020 -19.434 -19.471 -0.037 CaH[14C]O[18O]O+ 3.684e-020 3.380e-020 -19.434 -19.471 -0.037 Ca[14C]O2[18O] 6.058e-021 6.068e-021 -20.218 -20.217 0.001 H[14C][18O]2O- 3.480e-021 3.184e-021 -20.458 -20.497 -0.039 H[14C][18O]O[18O]- 3.480e-021 3.184e-021 -20.458 -20.497 -0.039 H[14C]O[18O]2- 3.480e-021 3.184e-021 -20.458 -20.497 -0.039 [14C]O2[18O]-2 3.105e-021 2.176e-021 -20.508 -20.662 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.084 -69.084 0.001 [18O]2 0.000e+000 0.000e+000 -72.086 -72.085 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.50 -19.36 -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) -19.64 -21.14 -1.50 [14C][18O]2 [14C]H4(g) -27.28 -30.14 -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) -69.79 -72.08 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -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) -14.54 -17.40 -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) -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) -63.79 -66.68 -2.89 O2 O[18O](g) -66.49 -69.38 -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. Irreversible reaction defined in simulation 29. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.4415 permil R(14C) 1.70733e-013 14.52 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(13C) CO2(aq) 1.10509e-002 -11.566 permil R(14C) CO2(aq) 1.68297e-013 14.312 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 -2.9665 permil R(14C) HCO3- 1.71238e-013 14.562 pmc R(18O) CO3-2 1.99518e-003 -4.9947 permil R(13C) CO3-2 1.11310e-002 -4.3973 permil R(14C) CO3-2 1.70747e-013 14.521 pmc R(13C) CH4(aq) 1.10509e-002 -11.566 permil R(14C) CH4(aq) 1.68297e-013 14.312 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11691e-002 -0.99171 permil R(14C) Calcite 1.71917e-013 14.62 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.6294e-009 0 Alpha 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 -1.0325e-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 [13C] 6.500e-005 6.481e-005 [14C] 9.970e-016 9.941e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.113 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.482e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 2.463e-018 CH4 2.463e-018 2.467e-018 -17.609 -17.608 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.515e-013 H2 1.258e-013 1.260e-013 -12.900 -12.900 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.583 -66.582 0.001 O[18O] 0.000e+000 0.000e+000 -68.982 -68.981 0.001 [13C](-4) 2.722e-020 [13C]H4 2.722e-020 2.726e-020 -19.565 -19.564 0.001 [13C](4) 6.500e-005 H[13C]O3- 5.242e-005 4.797e-005 -4.280 -4.319 -0.039 [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 H[13C]O2[18O]- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 [13C]O[18O] 4.578e-008 4.585e-008 -7.339 -7.339 0.001 [13C]O3-2 3.115e-008 2.184e-008 -7.506 -7.661 -0.154 CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 H[13C][18O]2O- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 [14C](-4) 4.145e-031 [14C]H4 4.145e-031 4.152e-031 -30.382 -30.382 0.001 [14C](4) 9.970e-016 H[14C]O3- 8.053e-016 7.369e-016 -15.094 -15.133 -0.039 [14C]O2 1.676e-016 1.679e-016 -15.776 -15.775 0.001 CaH[14C]O3+ 1.701e-017 1.561e-017 -16.769 -16.807 -0.037 H[14C][18O]O2- 1.607e-018 1.470e-018 -17.794 -17.833 -0.039 H[14C]O[18O]O- 1.607e-018 1.470e-018 -17.794 -17.833 -0.039 H[14C]O2[18O]- 1.607e-018 1.470e-018 -17.794 -17.833 -0.039 Ca[14C]O3 9.324e-019 9.339e-019 -18.030 -18.030 0.001 [14C]O[18O] 6.971e-019 6.983e-019 -18.157 -18.156 0.001 [14C]O3-2 4.779e-019 3.350e-019 -18.321 -18.475 -0.154 CaH[14C]O2[18O]+ 3.394e-020 3.114e-020 -19.469 -19.507 -0.037 CaH[14C][18O]O2+ 3.394e-020 3.114e-020 -19.469 -19.507 -0.037 CaH[14C]O[18O]O+ 3.394e-020 3.114e-020 -19.469 -19.507 -0.037 Ca[14C]O2[18O] 5.581e-021 5.590e-021 -20.253 -20.253 0.001 H[14C][18O]O[18O]- 3.206e-021 2.933e-021 -20.494 -20.533 -0.039 H[14C]O[18O]2- 3.206e-021 2.933e-021 -20.494 -20.533 -0.039 H[14C][18O]2O- 3.206e-021 2.933e-021 -20.494 -20.533 -0.039 [14C]O2[18O]-2 2.860e-021 2.005e-021 -20.544 -20.698 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.982 -68.981 0.001 [18O]2 0.000e+000 0.000e+000 -71.983 -71.982 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.70 -19.56 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.67 -21.17 -1.50 [14C][18O]2 [14C]H4(g) -27.52 -30.38 -2.86 [14C]H4 [14C]O2(g) -14.31 -15.77 -1.47 [14C]O2 [14C]O[18O](g) -16.69 -18.47 -1.79 [14C]O[18O] [18O]2(g) -69.69 -71.98 -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) -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) -14.75 -17.61 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.75 -12.90 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.69 -66.58 -2.89 O2 O[18O](g) -66.39 -69.28 -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. Irreversible reaction defined in simulation 30. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.2018 permil R(14C) 1.57284e-013 13.376 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(13C) CO2(aq) 1.10536e-002 -11.328 permil R(14C) CO2(aq) 1.55039e-013 13.185 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 -2.7264 permil R(14C) HCO3- 1.57749e-013 13.415 pmc R(18O) CO3-2 1.99518e-003 -4.9945 permil R(13C) CO3-2 1.11337e-002 -4.1576 permil R(14C) CO3-2 1.57296e-013 13.377 pmc R(13C) CH4(aq) 1.10536e-002 -11.328 permil R(14C) CH4(aq) 1.55039e-013 13.185 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11718e-002 -0.75115 permil R(14C) Calcite 1.58374e-013 13.468 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.7669e-009 0 Alpha 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 [13C] 6.501e-005 6.482e-005 [14C] 9.185e-016 9.158e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.047 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.482e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 7.392e-019 CH4 7.392e-019 7.404e-019 -18.131 -18.131 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.862e-013 H2 9.309e-014 9.324e-014 -13.031 -13.030 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.322 -66.321 0.001 O[18O] 0.000e+000 0.000e+000 -68.721 -68.720 0.001 [13C](-4) 8.171e-021 [13C]H4 8.171e-021 8.184e-021 -20.088 -20.087 0.001 [13C](4) 6.501e-005 H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 H[13C][18O]O2- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.579e-008 4.586e-008 -7.339 -7.339 0.001 [13C]O3-2 3.116e-008 2.184e-008 -7.506 -7.661 -0.154 CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 [14C](-4) 1.146e-031 [14C]H4 1.146e-031 1.148e-031 -30.941 -30.940 0.001 [14C](4) 9.185e-016 H[14C]O3- 7.419e-016 6.788e-016 -15.130 -15.168 -0.039 [14C]O2 1.544e-016 1.547e-016 -15.811 -15.811 0.001 CaH[14C]O3+ 1.567e-017 1.438e-017 -16.805 -16.842 -0.037 H[14C][18O]O2- 1.480e-018 1.354e-018 -17.830 -17.868 -0.039 H[14C]O[18O]O- 1.480e-018 1.354e-018 -17.830 -17.868 -0.039 H[14C]O2[18O]- 1.480e-018 1.354e-018 -17.830 -17.868 -0.039 Ca[14C]O3 8.589e-019 8.604e-019 -18.066 -18.065 0.001 [14C]O[18O] 6.422e-019 6.433e-019 -18.192 -18.192 0.001 [14C]O3-2 4.402e-019 3.086e-019 -18.356 -18.511 -0.154 CaH[14C]O2[18O]+ 3.127e-020 2.869e-020 -19.505 -19.542 -0.037 CaH[14C][18O]O2+ 3.127e-020 2.869e-020 -19.505 -19.542 -0.037 CaH[14C]O[18O]O+ 3.127e-020 2.869e-020 -19.505 -19.542 -0.037 Ca[14C]O2[18O] 5.141e-021 5.150e-021 -20.289 -20.288 0.001 H[14C]O[18O]2- 2.953e-021 2.702e-021 -20.530 -20.568 -0.039 H[14C][18O]2O- 2.953e-021 2.702e-021 -20.530 -20.568 -0.039 H[14C][18O]O[18O]- 2.953e-021 2.702e-021 -20.530 -20.568 -0.039 [14C]O2[18O]-2 2.635e-021 1.847e-021 -20.579 -20.734 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.721 -68.720 0.001 [18O]2 0.000e+000 0.000e+000 -71.722 -71.721 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.23 -20.09 -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) -19.71 -21.21 -1.50 [14C][18O]2 [14C]H4(g) -28.08 -30.94 -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) -69.43 -71.72 -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) -20.87 -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) -15.27 -18.13 -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) -9.88 -13.03 -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) -63.43 -66.32 -2.89 O2 O[18O](g) -66.13 -69.02 -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. Irreversible reaction defined in simulation 31. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.9809 permil R(14C) 1.44894e-013 12.322 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(13C) CO2(aq) 1.10560e-002 -11.108 permil R(14C) CO2(aq) 1.42826e-013 12.146 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 -2.5052 permil R(14C) HCO3- 1.45322e-013 12.359 pmc R(18O) CO3-2 1.99519e-003 -4.9944 permil R(13C) CO3-2 1.11362e-002 -3.9367 permil R(14C) CO3-2 1.44905e-013 12.323 pmc R(13C) CH4(aq) 1.10560e-002 -11.108 permil R(14C) CH4(aq) 1.42826e-013 12.146 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11743e-002 -0.52948 permil R(14C) Calcite 1.45899e-013 12.408 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.6798e-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 13C CH4(aq)/CO2(aq) 1 -3.8858e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-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 [13C] 6.503e-005 6.484e-005 [14C] 8.461e-016 8.437e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.135 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.482e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 3.700e-018 CH4 3.700e-018 3.706e-018 -17.432 -17.431 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.785e-013 H2 1.392e-013 1.395e-013 -12.856 -12.856 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.671 -66.671 0.001 O[18O] 0.000e+000 0.000e+000 -69.070 -69.070 0.001 [13C](-4) 4.091e-020 [13C]H4 4.091e-020 4.098e-020 -19.388 -19.387 0.001 [13C](4) 6.503e-005 H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 H[13C]O[18O]O- 1.046e-007 9.575e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.046e-007 9.575e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.046e-007 9.575e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 [13C]O3-2 3.117e-008 2.185e-008 -7.506 -7.661 -0.154 CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.884 -0.154 [14C](-4) 5.285e-031 [14C]H4 5.285e-031 5.294e-031 -30.277 -30.276 0.001 [14C](4) 8.461e-016 H[14C]O3- 6.834e-016 6.253e-016 -15.165 -15.204 -0.039 [14C]O2 1.423e-016 1.425e-016 -15.847 -15.846 0.001 CaH[14C]O3+ 1.444e-017 1.325e-017 -16.841 -16.878 -0.037 H[14C][18O]O2- 1.364e-018 1.248e-018 -17.865 -17.904 -0.039 H[14C]O[18O]O- 1.364e-018 1.248e-018 -17.865 -17.904 -0.039 H[14C]O2[18O]- 1.364e-018 1.248e-018 -17.865 -17.904 -0.039 Ca[14C]O3 7.913e-019 7.926e-019 -18.102 -18.101 0.001 [14C]O[18O] 5.916e-019 5.926e-019 -18.228 -18.227 0.001 [14C]O3-2 4.056e-019 2.843e-019 -18.392 -18.546 -0.154 CaH[14C]O2[18O]+ 2.880e-020 2.643e-020 -19.541 -19.578 -0.037 CaH[14C][18O]O2+ 2.880e-020 2.643e-020 -19.541 -19.578 -0.037 CaH[14C]O[18O]O+ 2.880e-020 2.643e-020 -19.541 -19.578 -0.037 Ca[14C]O2[18O] 4.736e-021 4.744e-021 -20.325 -20.324 0.001 H[14C][18O]2O- 2.721e-021 2.489e-021 -20.565 -20.604 -0.039 H[14C][18O]O[18O]- 2.721e-021 2.489e-021 -20.565 -20.604 -0.039 H[14C]O[18O]2- 2.721e-021 2.489e-021 -20.565 -20.604 -0.039 [14C]O2[18O]-2 2.427e-021 1.701e-021 -20.615 -20.769 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.070 -69.070 0.001 [18O]2 0.000e+000 0.000e+000 -72.071 -72.071 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.53 -19.39 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.74 -21.25 -1.50 [14C][18O]2 [14C]H4(g) -27.42 -30.28 -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) -69.78 -72.07 -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) -20.91 -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) -14.57 -17.43 -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) -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) -63.78 -66.67 -2.89 O2 O[18O](g) -66.48 -69.37 -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. Irreversible reaction defined in simulation 32. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 8.13e-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 -3.7773 permil R(14C) 1.33480e-013 11.351 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(13C) CO2(aq) 1.10583e-002 -10.906 permil R(14C) CO2(aq) 1.31575e-013 11.189 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 -2.3013 permil R(14C) HCO3- 1.33875e-013 11.385 pmc R(18O) CO3-2 1.99519e-003 -4.9943 permil R(13C) CO3-2 1.11385e-002 -3.7331 permil R(14C) CO3-2 1.33491e-013 11.352 pmc R(13C) CH4(aq) 1.10583e-002 -10.906 permil R(14C) CH4(aq) 1.31575e-013 11.189 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11766e-002 -0.32522 permil R(14C) Calcite 1.34405e-013 11.43 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.5972e-009 0 Alpha 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 -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 [13C] 6.504e-005 6.485e-005 [14C] 7.795e-016 7.772e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.173 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.482e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 7.430e-018 CH4 7.430e-018 7.442e-018 -17.129 -17.128 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.315e-013 H2 1.657e-013 1.660e-013 -12.781 -12.780 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.823 -66.822 0.001 O[18O] 0.000e+000 0.000e+000 -69.222 -69.221 0.001 [13C](-4) 8.216e-020 [13C]H4 8.216e-020 8.230e-020 -19.085 -19.085 0.001 [13C](4) 6.504e-005 H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 [13C]O3-2 3.117e-008 2.185e-008 -7.506 -7.661 -0.154 CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 9.776e-031 [14C]H4 9.776e-031 9.792e-031 -30.010 -30.009 0.001 [14C](4) 7.795e-016 H[14C]O3- 6.296e-016 5.761e-016 -15.201 -15.240 -0.039 [14C]O2 1.311e-016 1.313e-016 -15.883 -15.882 0.001 CaH[14C]O3+ 1.330e-017 1.220e-017 -16.876 -16.914 -0.037 H[14C][18O]O2- 1.256e-018 1.149e-018 -17.901 -17.940 -0.039 H[14C]O[18O]O- 1.256e-018 1.149e-018 -17.901 -17.940 -0.039 H[14C]O2[18O]- 1.256e-018 1.149e-018 -17.901 -17.940 -0.039 Ca[14C]O3 7.289e-019 7.301e-019 -18.137 -18.137 0.001 [14C]O[18O] 5.450e-019 5.459e-019 -18.264 -18.263 0.001 [14C]O3-2 3.736e-019 2.619e-019 -18.428 -18.582 -0.154 CaH[14C]O2[18O]+ 2.654e-020 2.434e-020 -19.576 -19.614 -0.037 CaH[14C][18O]O2+ 2.654e-020 2.434e-020 -19.576 -19.614 -0.037 CaH[14C]O[18O]O+ 2.654e-020 2.434e-020 -19.576 -19.614 -0.037 Ca[14C]O2[18O] 4.363e-021 4.370e-021 -20.360 -20.359 0.001 H[14C][18O]O[18O]- 2.506e-021 2.293e-021 -20.601 -20.640 -0.039 H[14C]O[18O]2- 2.506e-021 2.293e-021 -20.601 -20.640 -0.039 H[14C][18O]2O- 2.506e-021 2.293e-021 -20.601 -20.640 -0.039 [14C]O2[18O]-2 2.236e-021 1.567e-021 -20.650 -20.805 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.222 -69.221 0.001 [18O]2 0.000e+000 0.000e+000 -72.223 -72.222 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -19.78 -21.28 -1.50 [14C][18O]2 [14C]H4(g) -27.15 -30.01 -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) -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) -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) -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 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. Irreversible reaction defined in simulation 33. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 6.08e-017 6.08e-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 -3.5897 permil R(14C) 1.22965e-013 10.457 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(13C) CO2(aq) 1.10603e-002 -10.72 permil R(14C) CO2(aq) 1.21211e-013 10.308 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 -2.1135 permil R(14C) HCO3- 1.23329e-013 10.488 pmc R(18O) CO3-2 1.99519e-003 -4.9941 permil R(13C) CO3-2 1.11406e-002 -3.5455 permil R(14C) CO3-2 1.22975e-013 10.458 pmc R(13C) CH4(aq) 1.10603e-002 -10.72 permil R(14C) CH4(aq) 1.21211e-013 10.308 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11787e-002 -0.13699 permil R(14C) Calcite 1.23818e-013 10.53 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.7037e-009 0 Alpha 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 -1.8874e-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 [13C] 6.505e-005 6.486e-005 [14C] 7.181e-016 7.160e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.218 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.482e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.697e-017 CH4 1.697e-017 1.700e-017 -16.770 -16.769 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 4.075e-013 H2 2.038e-013 2.041e-013 -12.691 -12.690 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -67.002 -67.001 0.001 O[18O] 0.000e+000 0.000e+000 -69.401 -69.400 0.001 [13C](-4) 1.877e-019 [13C]H4 1.877e-019 1.881e-019 -18.726 -18.726 0.001 [13C](4) 6.505e-005 H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 2.058e-030 [14C]H4 2.058e-030 2.061e-030 -29.687 -29.686 0.001 [14C](4) 7.181e-016 H[14C]O3- 5.800e-016 5.307e-016 -15.237 -15.275 -0.039 [14C]O2 1.207e-016 1.209e-016 -15.918 -15.917 0.001 CaH[14C]O3+ 1.225e-017 1.124e-017 -16.912 -16.949 -0.037 H[14C][18O]O2- 1.157e-018 1.059e-018 -17.937 -17.975 -0.039 H[14C]O[18O]O- 1.157e-018 1.059e-018 -17.937 -17.975 -0.039 H[14C]O2[18O]- 1.157e-018 1.059e-018 -17.937 -17.975 -0.039 Ca[14C]O3 6.715e-019 6.726e-019 -18.173 -18.172 0.001 [14C]O[18O] 5.021e-019 5.029e-019 -18.299 -18.299 0.001 [14C]O3-2 3.442e-019 2.412e-019 -18.463 -18.618 -0.154 CaH[14C]O2[18O]+ 2.444e-020 2.243e-020 -19.612 -19.649 -0.037 CaH[14C][18O]O2+ 2.444e-020 2.243e-020 -19.612 -19.649 -0.037 CaH[14C]O[18O]O+ 2.444e-020 2.243e-020 -19.612 -19.649 -0.037 Ca[14C]O2[18O] 4.019e-021 4.026e-021 -20.396 -20.395 0.001 H[14C]O[18O]2- 2.309e-021 2.113e-021 -20.637 -20.675 -0.039 H[14C][18O]2O- 2.309e-021 2.113e-021 -20.637 -20.675 -0.039 H[14C][18O]O[18O]- 2.309e-021 2.113e-021 -20.637 -20.675 -0.039 [14C]O2[18O]-2 2.060e-021 1.444e-021 -20.686 -20.840 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.401 -69.400 0.001 [18O]2 0.000e+000 0.000e+000 -72.402 -72.402 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -15.87 -18.73 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 [14C]H4(g) -26.83 -29.69 -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) -70.11 -72.40 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -13.91 -16.77 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.54 -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) -64.11 -67.00 -2.89 O2 O[18O](g) -66.81 -69.70 -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. Irreversible reaction defined in simulation 34. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.4169 permil R(14C) 1.13279e-013 9.6335 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(13C) CO2(aq) 1.10623e-002 -10.548 permil R(14C) CO2(aq) 1.11662e-013 9.496 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 -1.9404 permil R(14C) HCO3- 1.13614e-013 9.6619 pmc R(18O) CO3-2 1.99519e-003 -4.994 permil R(13C) CO3-2 1.11425e-002 -3.3727 permil R(14C) CO3-2 1.13288e-013 9.6342 pmc R(13C) CH4(aq) 1.10623e-002 -10.548 permil R(14C) CH4(aq) 1.11662e-013 9.496 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11806e-002 0.036456 permil R(14C) Calcite 1.14064e-013 9.7002 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.537e-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 5.107e-012 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 [13C] 6.506e-005 6.487e-005 [14C] 6.615e-016 6.596e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.207 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.482e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.389e-017 CH4 1.389e-017 1.392e-017 -16.857 -16.856 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.876e-013 H2 1.938e-013 1.941e-013 -12.713 -12.712 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.959 -66.958 0.001 O[18O] 0.000e+000 0.000e+000 -69.358 -69.357 0.001 [13C](-4) 1.537e-019 [13C]H4 1.537e-019 1.539e-019 -18.813 -18.813 0.001 [13C](4) 6.506e-005 H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 1.551e-030 [14C]H4 1.551e-030 1.554e-030 -29.809 -29.809 0.001 [14C](4) 6.615e-016 H[14C]O3- 5.343e-016 4.889e-016 -15.272 -15.311 -0.039 [14C]O2 1.112e-016 1.114e-016 -15.954 -15.953 0.001 CaH[14C]O3+ 1.129e-017 1.036e-017 -16.947 -16.985 -0.037 H[14C][18O]O2- 1.066e-018 9.754e-019 -17.972 -18.011 -0.039 H[14C]O[18O]O- 1.066e-018 9.754e-019 -17.972 -18.011 -0.039 H[14C]O2[18O]- 1.066e-018 9.754e-019 -17.972 -18.011 -0.039 Ca[14C]O3 6.186e-019 6.196e-019 -18.209 -18.208 0.001 [14C]O[18O] 4.625e-019 4.633e-019 -18.335 -18.334 0.001 [14C]O3-2 3.171e-019 2.222e-019 -18.499 -18.653 -0.154 CaH[14C]O2[18O]+ 2.252e-020 2.066e-020 -19.647 -19.685 -0.037 CaH[14C][18O]O2+ 2.252e-020 2.066e-020 -19.647 -19.685 -0.037 CaH[14C]O[18O]O+ 2.252e-020 2.066e-020 -19.647 -19.685 -0.037 Ca[14C]O2[18O] 3.703e-021 3.709e-021 -20.431 -20.431 0.001 H[14C][18O]2O- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 H[14C][18O]O[18O]- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 H[14C]O[18O]2- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 [14C]O2[18O]-2 1.898e-021 1.330e-021 -20.722 -20.876 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.358 -69.357 0.001 [18O]2 0.000e+000 0.000e+000 -72.359 -72.358 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -19.85 -21.35 -1.50 [14C][18O]2 [14C]H4(g) -26.95 -29.81 -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) -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) -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) -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) -64.07 -66.96 -2.89 O2 O[18O](g) -66.77 -69.66 -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. Irreversible reaction defined in simulation 35. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.2576 permil R(14C) 1.04355e-013 8.8746 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(13C) CO2(aq) 1.10640e-002 -10.39 permil R(14C) CO2(aq) 1.02866e-013 8.7479 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 -1.7808 permil R(14C) HCO3- 1.04664e-013 8.9008 pmc R(18O) CO3-2 1.99519e-003 -4.9939 permil R(13C) CO3-2 1.11443e-002 -3.2134 permil R(14C) CO3-2 1.04363e-013 8.8753 pmc R(13C) CH4(aq) 1.10640e-002 -10.39 permil R(14C) CH4(aq) 1.02866e-013 8.7479 pmc R(18O) Calcite 2.05263e-003 23.652 permil R(13C) Calcite 1.11824e-002 0.19628 permil R(14C) Calcite 1.05079e-013 8.9361 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.7337e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -5.3291e-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 [13C] 6.507e-005 6.488e-005 [14C] 6.094e-016 6.076e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.214 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.482e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 34 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.605e-017 CH4 1.605e-017 1.607e-017 -16.795 -16.794 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 4.019e-013 H2 2.009e-013 2.013e-013 -12.697 -12.696 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.990 -66.989 0.001 O[18O] 0.000e+000 0.000e+000 -69.389 -69.388 0.001 [13C](-4) 1.775e-019 [13C]H4 1.775e-019 1.778e-019 -18.751 -18.750 0.001 [13C](4) 6.507e-005 H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 1.651e-030 [14C]H4 1.651e-030 1.653e-030 -29.782 -29.782 0.001 [14C](4) 6.094e-016 H[14C]O3- 4.922e-016 4.504e-016 -15.308 -15.346 -0.039 [14C]O2 1.025e-016 1.026e-016 -15.989 -15.989 0.001 CaH[14C]O3+ 1.040e-017 9.539e-018 -16.983 -17.020 -0.037 H[14C][18O]O2- 9.821e-019 8.986e-019 -18.008 -18.046 -0.039 H[14C]O[18O]O- 9.821e-019 8.986e-019 -18.008 -18.046 -0.039 H[14C]O2[18O]- 9.821e-019 8.986e-019 -18.008 -18.046 -0.039 Ca[14C]O3 5.699e-019 5.708e-019 -18.244 -18.243 0.001 [14C]O[18O] 4.261e-019 4.268e-019 -18.370 -18.370 0.001 [14C]O3-2 2.921e-019 2.047e-019 -18.534 -18.689 -0.154 CaH[14C]O2[18O]+ 2.075e-020 1.903e-020 -19.683 -19.721 -0.037 CaH[14C][18O]O2+ 2.075e-020 1.903e-020 -19.683 -19.721 -0.037 CaH[14C]O[18O]O+ 2.075e-020 1.903e-020 -19.683 -19.721 -0.037 Ca[14C]O2[18O] 3.411e-021 3.417e-021 -20.467 -20.466 0.001 H[14C][18O]O[18O]- 1.959e-021 1.793e-021 -20.708 -20.746 -0.039 H[14C]O[18O]2- 1.959e-021 1.793e-021 -20.708 -20.746 -0.039 H[14C][18O]2O- 1.959e-021 1.793e-021 -20.708 -20.746 -0.039 [14C]O2[18O]-2 1.748e-021 1.225e-021 -20.757 -20.912 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.389 -69.388 0.001 [18O]2 0.000e+000 0.000e+000 -72.390 -72.389 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -15.89 -18.75 -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) -19.89 -21.39 -1.50 [14C][18O]2 [14C]H4(g) -26.92 -29.78 -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) -70.10 -72.39 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.05 -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) -13.93 -16.79 -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) -9.55 -12.70 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -64.10 -66.99 -2.89 O2 O[18O](g) -66.80 -69.69 -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. Irreversible reaction defined in simulation 36. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 9.51e-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 -3.1108 permil R(14C) 9.61347e-014 8.1755 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(13C) CO2(aq) 1.10657e-002 -10.245 permil R(14C) CO2(aq) 9.47628e-014 8.0588 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 -1.6339 permil R(14C) HCO3- 9.64188e-014 8.1997 pmc R(18O) CO3-2 1.99519e-003 -4.9937 permil R(13C) CO3-2 1.11459e-002 -3.0666 permil R(14C) CO3-2 9.61422e-014 8.1761 pmc R(13C) CH4(aq) 1.10657e-002 -10.245 permil R(14C) CH4(aq) 9.47628e-014 8.0588 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11840e-002 0.34356 permil R(14C) Calcite 9.68011e-014 8.2322 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.512e-009 0 Alpha 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-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 5.3291e-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 [13C] 6.508e-005 6.489e-005 [14C] 5.614e-016 5.597e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.191 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 40 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.045e-017 CH4 1.045e-017 1.046e-017 -16.981 -16.980 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.610e-013 H2 1.805e-013 1.808e-013 -12.744 -12.743 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.897 -66.896 0.001 O[18O] 0.000e+000 0.000e+000 -69.296 -69.295 0.001 [13C](-4) 1.156e-019 [13C]H4 1.156e-019 1.158e-019 -18.937 -18.936 0.001 [13C](4) 6.508e-005 H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.318 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 9.901e-031 [14C]H4 9.901e-031 9.917e-031 -30.004 -30.004 0.001 [14C](4) 5.614e-016 H[14C]O3- 4.534e-016 4.149e-016 -15.343 -15.382 -0.039 [14C]O2 9.440e-017 9.455e-017 -16.025 -16.024 0.001 CaH[14C]O3+ 9.579e-018 8.788e-018 -17.019 -17.056 -0.037 H[14C][18O]O2- 9.047e-019 8.278e-019 -18.043 -18.082 -0.039 H[14C]O[18O]O- 9.047e-019 8.278e-019 -18.043 -18.082 -0.039 H[14C]O2[18O]- 9.047e-019 8.278e-019 -18.043 -18.082 -0.039 Ca[14C]O3 5.250e-019 5.259e-019 -18.280 -18.279 0.001 [14C]O[18O] 3.925e-019 3.932e-019 -18.406 -18.405 0.001 [14C]O3-2 2.691e-019 1.886e-019 -18.570 -18.724 -0.154 CaH[14C]O2[18O]+ 1.911e-020 1.753e-020 -19.719 -19.756 -0.037 CaH[14C][18O]O2+ 1.911e-020 1.753e-020 -19.719 -19.756 -0.037 CaH[14C]O[18O]O+ 1.911e-020 1.753e-020 -19.719 -19.756 -0.037 Ca[14C]O2[18O] 3.142e-021 3.148e-021 -20.503 -20.502 0.001 H[14C]O[18O]2- 1.805e-021 1.652e-021 -20.744 -20.782 -0.039 H[14C][18O]2O- 1.805e-021 1.652e-021 -20.744 -20.782 -0.039 H[14C][18O]O[18O]- 1.805e-021 1.652e-021 -20.744 -20.782 -0.039 [14C]O2[18O]-2 1.611e-021 1.129e-021 -20.793 -20.947 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.296 -69.295 0.001 [18O]2 0.000e+000 0.000e+000 -72.297 -72.296 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.08 -18.94 -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) -19.92 -21.42 -1.50 [14C][18O]2 [14C]H4(g) -27.14 -30.00 -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) -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) -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) -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 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. Irreversible reaction defined in simulation 37. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 3.39e-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) 4.38e-017 4.38e-017 8.76e-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 -2.9756 permil R(14C) 8.85617e-014 7.5315 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(13C) CO2(aq) 1.10672e-002 -10.11 permil R(14C) CO2(aq) 8.72978e-014 7.424 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 -1.4984 permil R(14C) HCO3- 8.88234e-014 7.5537 pmc R(18O) CO3-2 1.99519e-003 -4.9936 permil R(13C) CO3-2 1.11474e-002 -2.9313 permil R(14C) CO3-2 8.85686e-014 7.5321 pmc R(13C) CH4(aq) 1.10672e-002 -10.11 permil R(14C) CH4(aq) 8.72978e-014 7.424 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11856e-002 0.47928 permil R(14C) Calcite 8.91756e-014 7.5837 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.7335e-009 0 Alpha 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-012 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 [13C] 6.509e-005 6.490e-005 [14C] 5.172e-016 5.157e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.179 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 8.309e-018 CH4 8.309e-018 8.323e-018 -17.080 -17.080 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.409e-013 H2 1.704e-013 1.707e-013 -12.768 -12.768 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.847 -66.846 0.001 O[18O] 0.000e+000 0.000e+000 -69.246 -69.245 0.001 [13C](-4) 9.196e-020 [13C]H4 9.196e-020 9.211e-020 -19.036 -19.036 0.001 [13C](4) 6.509e-005 H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 H[13C]O[18O]O- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.584e-008 4.592e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 7.254e-031 [14C]H4 7.254e-031 7.266e-031 -30.139 -30.139 0.001 [14C](4) 5.172e-016 H[14C]O3- 4.177e-016 3.822e-016 -15.379 -15.418 -0.039 [14C]O2 8.696e-017 8.710e-017 -16.061 -16.060 0.001 CaH[14C]O3+ 8.824e-018 8.096e-018 -17.054 -17.092 -0.037 H[14C][18O]O2- 8.334e-019 7.626e-019 -18.079 -18.118 -0.039 H[14C]O[18O]O- 8.334e-019 7.626e-019 -18.079 -18.118 -0.039 H[14C]O2[18O]- 8.334e-019 7.626e-019 -18.079 -18.118 -0.039 Ca[14C]O3 4.836e-019 4.844e-019 -18.315 -18.315 0.001 [14C]O[18O] 3.616e-019 3.622e-019 -18.442 -18.441 0.001 [14C]O3-2 2.479e-019 1.737e-019 -18.606 -18.760 -0.154 CaH[14C]O2[18O]+ 1.761e-020 1.615e-020 -19.754 -19.792 -0.037 CaH[14C][18O]O2+ 1.761e-020 1.615e-020 -19.754 -19.792 -0.037 CaH[14C]O[18O]O+ 1.761e-020 1.615e-020 -19.754 -19.792 -0.037 Ca[14C]O2[18O] 2.895e-021 2.900e-021 -20.538 -20.538 0.001 H[14C][18O]2O- 1.663e-021 1.521e-021 -20.779 -20.818 -0.039 H[14C][18O]O[18O]- 1.663e-021 1.521e-021 -20.779 -20.818 -0.039 H[14C]O[18O]2- 1.663e-021 1.521e-021 -20.779 -20.818 -0.039 [14C]O2[18O]-2 1.484e-021 1.040e-021 -20.829 -20.983 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.246 -69.245 0.001 [18O]2 0.000e+000 0.000e+000 -72.247 -72.246 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.18 -19.04 -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) -19.96 -21.46 -1.50 [14C][18O]2 [14C]H4(g) -27.28 -30.14 -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) -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) -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) -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 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. Irreversible reaction defined in simulation 38. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 8.07e-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 -2.851 permil R(14C) 8.15852e-014 6.9382 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(13C) CO2(aq) 1.10685e-002 -9.9866 permil R(14C) CO2(aq) 8.04209e-014 6.8392 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 -1.3736 permil R(14C) HCO3- 8.18263e-014 6.9587 pmc R(18O) CO3-2 1.99519e-003 -4.9934 permil R(13C) CO3-2 1.11488e-002 -2.8067 permil R(14C) CO3-2 8.15916e-014 6.9387 pmc R(13C) CH4(aq) 1.10685e-002 -9.9866 permil R(14C) CH4(aq) 8.04209e-014 6.8392 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11870e-002 0.60433 permil R(14C) Calcite 8.21508e-014 6.9863 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -7.4385e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.8207e-009 0 Alpha 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 -1.8541e-011 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 [13C] 6.510e-005 6.491e-005 [14C] 4.764e-016 4.750e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.131 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 3.447e-018 CH4 3.447e-018 3.452e-018 -17.463 -17.462 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.736e-013 H2 1.368e-013 1.370e-013 -12.864 -12.863 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.656 -66.655 0.001 O[18O] 0.000e+000 0.000e+000 -69.055 -69.054 0.001 [13C](-4) 3.815e-020 [13C]H4 3.815e-020 3.821e-020 -19.419 -19.418 0.001 [13C](4) 6.510e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 2.772e-031 [14C]H4 2.772e-031 2.776e-031 -30.557 -30.557 0.001 [14C](4) 4.764e-016 H[14C]O3- 3.848e-016 3.521e-016 -15.415 -15.453 -0.039 [14C]O2 8.011e-017 8.024e-017 -16.096 -16.096 0.001 CaH[14C]O3+ 8.129e-018 7.458e-018 -17.090 -17.127 -0.037 H[14C][18O]O2- 7.678e-019 7.025e-019 -18.115 -18.153 -0.039 H[14C]O[18O]O- 7.678e-019 7.025e-019 -18.115 -18.153 -0.039 H[14C]O2[18O]- 7.678e-019 7.025e-019 -18.115 -18.153 -0.039 Ca[14C]O3 4.455e-019 4.463e-019 -18.351 -18.350 0.001 [14C]O[18O] 3.331e-019 3.337e-019 -18.477 -18.477 0.001 [14C]O3-2 2.284e-019 1.601e-019 -18.641 -18.796 -0.154 CaH[14C]O2[18O]+ 1.622e-020 1.488e-020 -19.790 -19.827 -0.037 CaH[14C][18O]O2+ 1.622e-020 1.488e-020 -19.790 -19.827 -0.037 CaH[14C]O[18O]O+ 1.622e-020 1.488e-020 -19.790 -19.827 -0.037 Ca[14C]O2[18O] 2.667e-021 2.671e-021 -20.574 -20.573 0.001 H[14C][18O]O[18O]- 1.532e-021 1.402e-021 -20.815 -20.853 -0.039 H[14C]O[18O]2- 1.532e-021 1.402e-021 -20.815 -20.853 -0.039 H[14C][18O]2O- 1.532e-021 1.402e-021 -20.815 -20.853 -0.039 [14C]O2[18O]-2 1.367e-021 9.580e-022 -20.864 -21.019 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.055 -69.054 0.001 [18O]2 0.000e+000 0.000e+000 -72.056 -72.055 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -19.99 -21.50 -1.50 [14C][18O]2 [14C]H4(g) -27.70 -30.56 -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) -69.77 -72.06 -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) -21.16 -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) -14.60 -17.46 -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) -9.71 -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 -66.66 -2.89 O2 O[18O](g) -66.46 -69.36 -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. Irreversible reaction defined in simulation 39. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.7361 permil R(14C) 7.51583e-014 6.3916 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(13C) CO2(aq) 1.10698e-002 -9.8726 permil R(14C) CO2(aq) 7.40857e-014 6.3004 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 -1.2586 permil R(14C) HCO3- 7.53804e-014 6.4105 pmc R(18O) CO3-2 1.99519e-003 -4.9933 permil R(13C) CO3-2 1.11501e-002 -2.6919 permil R(14C) CO3-2 7.51642e-014 6.3921 pmc R(13C) CH4(aq) 1.10698e-002 -9.8726 permil R(14C) CH4(aq) 7.40857e-014 6.3004 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11882e-002 0.71957 permil R(14C) Calcite 7.56793e-014 6.4359 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.6001e-009 0 Alpha 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 1.6209e-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 [13C] 6.511e-005 6.492e-005 [14C] 4.389e-016 4.376e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.173 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 52 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 7.409e-018 CH4 7.409e-018 7.421e-018 -17.130 -17.130 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.313e-013 H2 1.656e-013 1.659e-013 -12.781 -12.780 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.822 -66.821 0.001 O[18O] 0.000e+000 0.000e+000 -69.221 -69.220 0.001 [13C](-4) 8.202e-020 [13C]H4 8.202e-020 8.215e-020 -19.086 -19.085 0.001 [13C](4) 6.511e-005 H[13C]O3- 5.251e-005 4.805e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.105e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C][18O]O2- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 [13C]O[18O] 4.585e-008 4.593e-008 -7.339 -7.338 0.001 [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.213e-009 2.031e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.213e-009 2.031e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.213e-009 2.031e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 5.489e-031 [14C]H4 5.489e-031 5.498e-031 -30.261 -30.260 0.001 [14C](4) 4.389e-016 H[14C]O3- 3.545e-016 3.244e-016 -15.450 -15.489 -0.039 [14C]O2 7.380e-017 7.392e-017 -16.132 -16.131 0.001 CaH[14C]O3+ 7.489e-018 6.870e-018 -17.126 -17.163 -0.037 H[14C][18O]O2- 7.073e-019 6.472e-019 -18.150 -18.189 -0.039 H[14C]O[18O]O- 7.073e-019 6.472e-019 -18.150 -18.189 -0.039 H[14C]O2[18O]- 7.073e-019 6.472e-019 -18.150 -18.189 -0.039 Ca[14C]O3 4.104e-019 4.111e-019 -18.387 -18.386 0.001 [14C]O[18O] 3.069e-019 3.074e-019 -18.513 -18.512 0.001 [14C]O3-2 2.104e-019 1.474e-019 -18.677 -18.831 -0.154 CaH[14C]O2[18O]+ 1.494e-020 1.371e-020 -19.826 -19.863 -0.037 CaH[14C][18O]O2+ 1.494e-020 1.371e-020 -19.826 -19.863 -0.037 CaH[14C]O[18O]O+ 1.494e-020 1.371e-020 -19.826 -19.863 -0.037 Ca[14C]O2[18O] 2.457e-021 2.461e-021 -20.610 -20.609 0.001 H[14C]O[18O]2- 1.411e-021 1.291e-021 -20.850 -20.889 -0.039 H[14C][18O]2O- 1.411e-021 1.291e-021 -20.850 -20.889 -0.039 H[14C][18O]O[18O]- 1.411e-021 1.291e-021 -20.850 -20.889 -0.039 [14C]O2[18O]-2 1.259e-021 8.826e-022 -20.900 -21.054 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.221 -69.220 0.001 [18O]2 0.000e+000 0.000e+000 -72.222 -72.221 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.23 -19.09 -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) -20.03 -21.53 -1.50 [14C][18O]2 [14C]H4(g) -27.40 -30.26 -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) -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) -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) -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 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. Irreversible reaction defined in simulation 40. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.6303 permil R(14C) 6.92377e-014 5.8881 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(13C) CO2(aq) 1.10710e-002 -9.7675 permil R(14C) CO2(aq) 6.82496e-014 5.8041 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 -1.1526 permil R(14C) HCO3- 6.94423e-014 5.9055 pmc R(18O) CO3-2 1.99519e-003 -4.9932 permil R(13C) CO3-2 1.11513e-002 -2.586 permil R(14C) CO3-2 6.92431e-014 5.8886 pmc R(13C) CH4(aq) 1.10710e-002 -9.7675 permil R(14C) CH4(aq) 6.82496e-014 5.8041 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11894e-002 0.82576 permil R(14C) Calcite 6.97177e-014 5.9289 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.7072e-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 -4.1078e-012 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 [13C] 6.512e-005 6.493e-005 [14C] 4.043e-016 4.031e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.197 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.172e-017 CH4 1.172e-017 1.174e-017 -16.931 -16.930 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.715e-013 H2 1.858e-013 1.861e-013 -12.731 -12.730 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.922 -66.921 0.001 O[18O] 0.000e+000 0.000e+000 -69.321 -69.320 0.001 [13C](-4) 1.298e-019 [13C]H4 1.298e-019 1.300e-019 -18.887 -18.886 0.001 [13C](4) 6.512e-005 H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.105e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C]O[18O]O- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 [13C]O[18O] 4.586e-008 4.593e-008 -7.339 -7.338 0.001 [13C]O3-2 3.121e-008 2.188e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.213e-009 2.031e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.213e-009 2.031e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.213e-009 2.031e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.645e-010 3.651e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 8.002e-031 [14C]H4 8.002e-031 8.015e-031 -30.097 -30.096 0.001 [14C](4) 4.043e-016 H[14C]O3- 3.266e-016 2.988e-016 -15.486 -15.525 -0.039 [14C]O2 6.798e-017 6.810e-017 -16.168 -16.167 0.001 CaH[14C]O3+ 6.899e-018 6.329e-018 -17.161 -17.199 -0.037 H[14C][18O]O2- 6.516e-019 5.962e-019 -18.186 -18.225 -0.039 H[14C]O[18O]O- 6.516e-019 5.962e-019 -18.186 -18.225 -0.039 H[14C]O2[18O]- 6.516e-019 5.962e-019 -18.186 -18.225 -0.039 Ca[14C]O3 3.781e-019 3.787e-019 -18.422 -18.422 0.001 [14C]O[18O] 2.827e-019 2.832e-019 -18.549 -18.548 0.001 [14C]O3-2 1.938e-019 1.358e-019 -18.713 -18.867 -0.154 CaH[14C]O2[18O]+ 1.376e-020 1.263e-020 -19.861 -19.899 -0.037 CaH[14C][18O]O2+ 1.376e-020 1.263e-020 -19.861 -19.899 -0.037 CaH[14C]O[18O]O+ 1.376e-020 1.263e-020 -19.861 -19.899 -0.037 Ca[14C]O2[18O] 2.263e-021 2.267e-021 -20.645 -20.645 0.001 H[14C][18O]2O- 1.300e-021 1.190e-021 -20.886 -20.925 -0.039 H[14C][18O]O[18O]- 1.300e-021 1.190e-021 -20.886 -20.925 -0.039 H[14C]O[18O]2- 1.300e-021 1.190e-021 -20.886 -20.925 -0.039 [14C]O2[18O]-2 1.160e-021 8.130e-022 -20.936 -21.090 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.321 -69.320 0.001 [18O]2 0.000e+000 0.000e+000 -72.322 -72.321 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -20.06 -21.57 -1.50 [14C][18O]2 [14C]H4(g) -27.24 -30.10 -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) -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) -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) -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 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. Irreversible reaction defined in simulation 41. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.5328 permil R(14C) 6.37835e-014 5.4243 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(13C) CO2(aq) 1.10721e-002 -9.6707 permil R(14C) CO2(aq) 6.28732e-014 5.3469 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 -1.055 permil R(14C) HCO3- 6.39720e-014 5.4403 pmc R(18O) CO3-2 1.99519e-003 -4.993 permil R(13C) CO3-2 1.11524e-002 -2.4885 permil R(14C) CO3-2 6.37885e-014 5.4247 pmc R(13C) CH4(aq) 1.10721e-002 -9.6707 permil R(14C) CH4(aq) 6.28732e-014 5.3469 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11905e-002 0.92361 permil R(14C) Calcite 6.42256e-014 5.4619 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.5967e-009 0 Alpha 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 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 [13C] 6.512e-005 6.493e-005 [14C] 3.725e-016 3.714e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.187 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 9.588e-018 CH4 9.588e-018 9.604e-018 -17.018 -17.018 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.533e-013 H2 1.767e-013 1.769e-013 -12.753 -12.752 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.878 -66.877 0.001 O[18O] 0.000e+000 0.000e+000 -69.277 -69.276 0.001 [13C](-4) 1.062e-019 [13C]H4 1.062e-019 1.063e-019 -18.974 -18.973 0.001 [13C](4) 6.512e-005 H[13C]O3- 5.252e-005 4.806e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C]O2[18O]- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 [13C]O[18O] 4.586e-008 4.594e-008 -7.339 -7.338 0.001 [13C]O3-2 3.121e-008 2.188e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.645e-010 3.651e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 6.028e-031 [14C]H4 6.028e-031 6.038e-031 -30.220 -30.219 0.001 [14C](4) 3.725e-016 H[14C]O3- 3.008e-016 2.753e-016 -15.522 -15.560 -0.039 [14C]O2 6.263e-017 6.273e-017 -16.203 -16.203 0.001 CaH[14C]O3+ 6.355e-018 5.831e-018 -17.197 -17.234 -0.037 H[14C][18O]O2- 6.002e-019 5.492e-019 -18.222 -18.260 -0.039 H[14C]O[18O]O- 6.002e-019 5.492e-019 -18.222 -18.260 -0.039 H[14C]O2[18O]- 6.002e-019 5.492e-019 -18.222 -18.260 -0.039 Ca[14C]O3 3.483e-019 3.489e-019 -18.458 -18.457 0.001 [14C]O[18O] 2.604e-019 2.609e-019 -18.584 -18.584 0.001 [14C]O3-2 1.785e-019 1.251e-019 -18.748 -18.903 -0.154 CaH[14C]O2[18O]+ 1.268e-020 1.163e-020 -19.897 -19.934 -0.037 CaH[14C][18O]O2+ 1.268e-020 1.163e-020 -19.897 -19.934 -0.037 CaH[14C]O[18O]O+ 1.268e-020 1.163e-020 -19.897 -19.934 -0.037 Ca[14C]O2[18O] 2.085e-021 2.088e-021 -20.681 -20.680 0.001 H[14C][18O]O[18O]- 1.198e-021 1.096e-021 -20.922 -20.960 -0.039 H[14C]O[18O]2- 1.198e-021 1.096e-021 -20.922 -20.960 -0.039 H[14C][18O]2O- 1.198e-021 1.096e-021 -20.922 -20.960 -0.039 [14C]O2[18O]-2 1.069e-021 7.490e-022 -20.971 -21.126 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.277 -69.276 0.001 [18O]2 0.000e+000 0.000e+000 -72.278 -72.277 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.11 -18.97 -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) -20.10 -21.60 -1.50 [14C][18O]2 [14C]H4(g) -27.36 -30.22 -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) -69.99 -72.28 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -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) -14.16 -17.02 -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) -9.60 -12.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.99 -66.88 -2.89 O2 O[18O](g) -66.69 -69.58 -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. Irreversible reaction defined in simulation 42. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.4429 permil R(14C) 5.87589e-014 4.997 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(13C) CO2(aq) 1.10731e-002 -9.5815 permil R(14C) CO2(aq) 5.79203e-014 4.9257 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 -0.96497 permil R(14C) HCO3- 5.89325e-014 5.0117 pmc R(18O) CO3-2 1.99519e-003 -4.9929 permil R(13C) CO3-2 1.11534e-002 -2.3987 permil R(14C) CO3-2 5.87635e-014 4.9974 pmc R(13C) CH4(aq) 1.10731e-002 -9.5815 permil R(14C) CH4(aq) 5.79203e-014 4.9257 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11915e-002 1.0138 permil R(14C) Calcite 5.91662e-014 5.0316 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.665e-009 0 Alpha 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 9.3259e-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 [13C] 6.513e-005 6.494e-005 [14C] 3.431e-016 3.421e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.157 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 5.553e-018 CH4 5.553e-018 5.562e-018 -17.256 -17.255 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.082e-013 H2 1.541e-013 1.544e-013 -12.812 -12.811 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.760 -66.759 0.001 O[18O] 0.000e+000 0.000e+000 -69.159 -69.158 0.001 [13C](-4) 6.148e-020 [13C]H4 6.148e-020 6.159e-020 -19.211 -19.211 0.001 [13C](4) 6.513e-005 H[13C]O3- 5.253e-005 4.806e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C][18O]O2- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 [13C]O[18O] 4.587e-008 4.594e-008 -7.339 -7.338 0.001 [13C]O3-2 3.122e-008 2.188e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.645e-010 3.651e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.310e-010 -9.729 -9.883 -0.154 [14C](-4) 3.216e-031 [14C]H4 3.216e-031 3.221e-031 -30.493 -30.492 0.001 [14C](4) 3.431e-016 H[14C]O3- 2.771e-016 2.536e-016 -15.557 -15.596 -0.039 [14C]O2 5.770e-017 5.779e-017 -16.239 -16.238 0.001 CaH[14C]O3+ 5.855e-018 5.371e-018 -17.233 -17.270 -0.037 H[14C][18O]O2- 5.530e-019 5.060e-019 -18.257 -18.296 -0.039 H[14C]O[18O]O- 5.530e-019 5.060e-019 -18.257 -18.296 -0.039 H[14C]O2[18O]- 5.530e-019 5.060e-019 -18.257 -18.296 -0.039 Ca[14C]O3 3.209e-019 3.214e-019 -18.494 -18.493 0.001 [14C]O[18O] 2.399e-019 2.403e-019 -18.620 -18.619 0.001 [14C]O3-2 1.645e-019 1.153e-019 -18.784 -18.938 -0.154 CaH[14C]O2[18O]+ 1.168e-020 1.072e-020 -19.933 -19.970 -0.037 CaH[14C][18O]O2+ 1.168e-020 1.072e-020 -19.933 -19.970 -0.037 CaH[14C]O[18O]O+ 1.168e-020 1.072e-020 -19.933 -19.970 -0.037 Ca[14C]O2[18O] 1.921e-021 1.924e-021 -20.717 -20.716 0.001 H[14C]O[18O]2- 1.103e-021 1.009e-021 -20.957 -20.996 -0.039 H[14C][18O]2O- 1.103e-021 1.009e-021 -20.957 -20.996 -0.039 H[14C][18O]O[18O]- 1.103e-021 1.009e-021 -20.957 -20.996 -0.039 [14C]O2[18O]-2 9.844e-022 6.900e-022 -21.007 -21.161 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.159 -69.158 0.001 [18O]2 0.000e+000 0.000e+000 -72.160 -72.159 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.35 -19.21 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.13 -21.64 -1.50 [14C][18O]2 [14C]H4(g) -27.63 -30.49 -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) -69.87 -72.16 -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) -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) -14.39 -17.25 -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) -9.66 -12.81 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.87 -66.76 -2.89 O2 O[18O](g) -66.57 -69.46 -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. Irreversible reaction defined in simulation 43. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.3601 permil R(14C) 5.41301e-014 4.6033 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(13C) CO2(aq) 1.10740e-002 -9.4993 permil R(14C) CO2(aq) 5.33576e-014 4.5376 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 -0.88204 permil R(14C) HCO3- 5.42901e-014 4.6169 pmc R(18O) CO3-2 1.99519e-003 -4.9927 permil R(13C) CO3-2 1.11543e-002 -2.3159 permil R(14C) CO3-2 5.41344e-014 4.6037 pmc R(13C) CH4(aq) 1.10740e-002 -9.4993 permil R(14C) CH4(aq) 5.33576e-014 4.5376 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11925e-002 1.0969 permil R(14C) Calcite 5.45054e-014 4.6353 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.6618e-009 0 Alpha 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 -7.5495e-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 [13C] 6.513e-005 6.494e-005 [14C] 3.161e-016 3.152e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.161 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 5.963e-018 CH4 5.963e-018 5.973e-018 -17.225 -17.224 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.138e-013 H2 1.569e-013 1.571e-013 -12.804 -12.804 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.775 -66.774 0.001 O[18O] 0.000e+000 0.000e+000 -69.174 -69.173 0.001 [13C](-4) 6.603e-020 [13C]H4 6.603e-020 6.614e-020 -19.180 -19.180 0.001 [13C](4) 6.513e-005 H[13C]O3- 5.253e-005 4.807e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C]O[18O]O- 1.048e-007 9.590e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.048e-007 9.590e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.048e-007 9.590e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 [13C]O[18O] 4.587e-008 4.595e-008 -7.338 -7.338 0.001 [13C]O3-2 3.122e-008 2.188e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.154 [14C](-4) 3.182e-031 [14C]H4 3.182e-031 3.187e-031 -30.497 -30.497 0.001 [14C](4) 3.161e-016 H[14C]O3- 2.553e-016 2.336e-016 -15.593 -15.632 -0.039 [14C]O2 5.315e-017 5.324e-017 -16.274 -16.274 0.001 CaH[14C]O3+ 5.393e-018 4.948e-018 -17.268 -17.306 -0.037 H[14C][18O]O2- 5.094e-019 4.661e-019 -18.293 -18.332 -0.039 H[14C]O[18O]O- 5.094e-019 4.661e-019 -18.293 -18.332 -0.039 H[14C]O2[18O]- 5.094e-019 4.661e-019 -18.293 -18.332 -0.039 Ca[14C]O3 2.956e-019 2.961e-019 -18.529 -18.529 0.001 [14C]O[18O] 2.210e-019 2.214e-019 -18.656 -18.655 0.001 [14C]O3-2 1.515e-019 1.062e-019 -18.820 -18.974 -0.154 CaH[14C]O2[18O]+ 1.076e-020 9.872e-021 -19.968 -20.006 -0.037 CaH[14C][18O]O2+ 1.076e-020 9.872e-021 -19.968 -20.006 -0.037 CaH[14C]O[18O]O+ 1.076e-020 9.872e-021 -19.968 -20.006 -0.037 Ca[14C]O2[18O] 1.769e-021 1.772e-021 -20.752 -20.751 0.001 H[14C][18O]2O- 1.016e-021 9.300e-022 -20.993 -21.032 -0.039 H[14C][18O]O[18O]- 1.016e-021 9.300e-022 -20.993 -21.032 -0.039 H[14C]O[18O]2- 1.016e-021 9.300e-022 -20.993 -21.032 -0.039 [14C]O2[18O]-2 9.069e-022 6.356e-022 -21.042 -21.197 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.174 -69.173 0.001 [18O]2 0.000e+000 0.000e+000 -72.175 -72.174 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.32 -19.18 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.17 -21.67 -1.50 [14C][18O]2 [14C]H4(g) -27.64 -30.50 -2.86 [14C]H4 [14C]O2(g) -14.81 -16.27 -1.47 [14C]O2 [14C]O[18O](g) -17.19 -18.97 -1.79 [14C]O[18O] [18O]2(g) -69.88 -72.17 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -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) -14.36 -17.22 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.65 -12.80 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.88 -66.77 -2.89 O2 O[18O](g) -66.58 -69.47 -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. Irreversible reaction defined in simulation 44. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.2838 permil R(14C) 4.98660e-014 4.2407 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(13C) CO2(aq) 1.10748e-002 -9.4235 permil R(14C) CO2(aq) 4.91544e-014 4.1802 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 -0.80563 permil R(14C) HCO3- 5.00134e-014 4.2532 pmc R(18O) CO3-2 1.99519e-003 -4.9926 permil R(13C) CO3-2 1.11552e-002 -2.2396 permil R(14C) CO3-2 4.98699e-014 4.241 pmc R(13C) CH4(aq) 1.10748e-002 -9.4235 permil R(14C) CH4(aq) 4.91544e-014 4.1802 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11933e-002 1.1734 permil R(14C) Calcite 5.02117e-014 4.2701 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.5901e-009 0 Alpha 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 -7.3275e-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 [13C] 6.514e-005 6.495e-005 [14C] 2.912e-016 2.903e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.167 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 53 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 6.655e-018 CH4 6.655e-018 6.666e-018 -17.177 -17.176 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.225e-013 H2 1.612e-013 1.615e-013 -12.793 -12.792 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.799 -66.798 0.001 O[18O] 0.000e+000 0.000e+000 -69.198 -69.197 0.001 [13C](-4) 7.370e-020 [13C]H4 7.370e-020 7.382e-020 -19.133 -19.132 0.001 [13C](4) 6.514e-005 H[13C]O3- 5.254e-005 4.807e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C]O2[18O]- 1.048e-007 9.591e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.048e-007 9.591e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.048e-007 9.591e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 [13C]O[18O] 4.587e-008 4.595e-008 -7.338 -7.338 0.001 [13C]O3-2 3.122e-008 2.188e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.091e-010 1.914e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.091e-010 1.914e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.091e-010 1.914e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.154 [14C](-4) 3.271e-031 [14C]H4 3.271e-031 3.276e-031 -30.485 -30.485 0.001 [14C](4) 2.912e-016 H[14C]O3- 2.352e-016 2.152e-016 -15.629 -15.667 -0.039 [14C]O2 4.896e-017 4.904e-017 -16.310 -16.309 0.001 CaH[14C]O3+ 4.968e-018 4.558e-018 -17.304 -17.341 -0.037 H[14C][18O]O2- 4.693e-019 4.294e-019 -18.329 -18.367 -0.039 H[14C]O[18O]O- 4.693e-019 4.294e-019 -18.329 -18.367 -0.039 H[14C]O2[18O]- 4.693e-019 4.294e-019 -18.329 -18.367 -0.039 Ca[14C]O3 2.723e-019 2.728e-019 -18.565 -18.564 0.001 [14C]O[18O] 2.036e-019 2.039e-019 -18.691 -18.690 0.001 [14C]O3-2 1.396e-019 9.783e-020 -18.855 -19.010 -0.154 CaH[14C]O2[18O]+ 9.913e-021 9.095e-021 -20.004 -20.041 -0.037 CaH[14C][18O]O2+ 9.913e-021 9.095e-021 -20.004 -20.041 -0.037 CaH[14C]O[18O]O+ 9.913e-021 9.095e-021 -20.004 -20.041 -0.037 Ca[14C]O2[18O] 1.630e-021 1.633e-021 -20.788 -20.787 0.001 H[14C][18O]O[18O]- 9.363e-022 8.567e-022 -21.029 -21.067 -0.039 H[14C]O[18O]2- 9.363e-022 8.567e-022 -21.029 -21.067 -0.039 H[14C][18O]2O- 9.363e-022 8.567e-022 -21.029 -21.067 -0.039 [14C]O2[18O]-2 8.354e-022 5.856e-022 -21.078 -21.232 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.198 -69.197 0.001 [18O]2 0.000e+000 0.000e+000 -72.199 -72.198 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.27 -19.13 -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) -20.21 -21.71 -1.50 [14C][18O]2 [14C]H4(g) -27.62 -30.48 -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) -69.91 -72.20 -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) -21.37 -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 -5.12 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) -14.32 -17.18 -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) -9.64 -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) -63.91 -66.80 -2.89 O2 O[18O](g) -66.61 -69.50 -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. Irreversible reaction defined in simulation 45. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.2135 permil R(14C) 4.59378e-014 3.9066 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(13C) CO2(aq) 1.10756e-002 -9.3537 permil R(14C) CO2(aq) 4.52822e-014 3.8509 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 -0.73522 permil R(14C) HCO3- 4.60735e-014 3.9182 pmc R(18O) CO3-2 1.99519e-003 -4.9925 permil R(13C) CO3-2 1.11559e-002 -2.1693 permil R(14C) CO3-2 4.59414e-014 3.907 pmc R(13C) CH4(aq) 1.10756e-002 -9.3537 permil R(14C) CH4(aq) 4.52822e-014 3.8509 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11941e-002 1.244 permil R(14C) Calcite 4.62562e-014 3.9337 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.6248e-009 0 Alpha 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 -3.3307e-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 [13C] 6.514e-005 6.495e-005 [14C] 2.683e-016 2.675e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.183 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 9.065e-018 CH4 9.065e-018 9.080e-018 -17.043 -17.042 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.484e-013 H2 1.742e-013 1.745e-013 -12.759 -12.758 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.866 -66.865 0.001 O[18O] 0.000e+000 0.000e+000 -69.265 -69.264 0.001 [13C](-4) 1.004e-019 [13C]H4 1.004e-019 1.006e-019 -18.998 -18.998 0.001 [13C](4) 6.514e-005 H[13C]O3- 5.254e-005 4.807e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C][18O]O2- 1.048e-007 9.592e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.048e-007 9.592e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.048e-007 9.592e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 [13C]O[18O] 4.588e-008 4.595e-008 -7.338 -7.338 0.001 [13C]O3-2 3.122e-008 2.188e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.214e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.214e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.214e-009 2.032e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.091e-010 1.914e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.091e-010 1.914e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.091e-010 1.914e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.154 [14C](-4) 4.105e-031 [14C]H4 4.105e-031 4.111e-031 -30.387 -30.386 0.001 [14C](4) 2.683e-016 H[14C]O3- 2.167e-016 1.983e-016 -15.664 -15.703 -0.039 [14C]O2 4.511e-017 4.518e-017 -16.346 -16.345 0.001 CaH[14C]O3+ 4.577e-018 4.199e-018 -17.339 -17.377 -0.037 H[14C][18O]O2- 4.323e-019 3.956e-019 -18.364 -18.403 -0.039 H[14C]O[18O]O- 4.323e-019 3.956e-019 -18.364 -18.403 -0.039 H[14C]O2[18O]- 4.323e-019 3.956e-019 -18.364 -18.403 -0.039 Ca[14C]O3 2.509e-019 2.513e-019 -18.601 -18.600 0.001 [14C]O[18O] 1.876e-019 1.879e-019 -18.727 -18.726 0.001 [14C]O3-2 1.286e-019 9.012e-020 -18.891 -19.045 -0.154 CaH[14C]O2[18O]+ 9.132e-021 8.378e-021 -20.039 -20.077 -0.037 CaH[14C][18O]O2+ 9.132e-021 8.378e-021 -20.039 -20.077 -0.037 CaH[14C]O[18O]O+ 9.132e-021 8.378e-021 -20.039 -20.077 -0.037 Ca[14C]O2[18O] 1.502e-021 1.504e-021 -20.823 -20.823 0.001 H[14C]O[18O]2- 8.625e-022 7.892e-022 -21.064 -21.103 -0.039 H[14C][18O]2O- 8.625e-022 7.892e-022 -21.064 -21.103 -0.039 H[14C][18O]O[18O]- 8.625e-022 7.892e-022 -21.064 -21.103 -0.039 [14C]O2[18O]-2 7.696e-022 5.394e-022 -21.114 -21.268 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.265 -69.264 0.001 [18O]2 0.000e+000 0.000e+000 -72.266 -72.265 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.14 -19.00 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.24 -21.75 -1.50 [14C][18O]2 [14C]H4(g) -27.53 -30.39 -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) -69.97 -72.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -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) -14.18 -17.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.61 -12.76 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.97 -66.87 -2.89 O2 O[18O](g) -66.67 -69.57 -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. Irreversible reaction defined in simulation 46. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.1488 permil R(14C) 4.23190e-014 3.5989 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(13C) CO2(aq) 1.10763e-002 -9.2894 permil R(14C) CO2(aq) 4.17150e-014 3.5475 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 -0.67034 permil R(14C) HCO3- 4.24440e-014 3.6095 pmc R(18O) CO3-2 1.99519e-003 -4.9923 permil R(13C) CO3-2 1.11567e-002 -2.1045 permil R(14C) CO3-2 4.23223e-014 3.5992 pmc R(13C) CH4(aq) 1.10763e-002 -9.2894 permil R(14C) CH4(aq) 4.17150e-014 3.5475 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11948e-002 1.309 permil R(14C) Calcite 4.26123e-014 3.6238 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.7009e-009 0 Alpha 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 -4.885e-012 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 [13C] 6.515e-005 6.496e-005 [14C] 2.471e-016 2.464e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.196 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.135e-017 CH4 1.135e-017 1.137e-017 -16.945 -16.944 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.685e-013 H2 1.843e-013 1.846e-013 -12.735 -12.734 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.915 -66.914 0.001 O[18O] 0.000e+000 0.000e+000 -69.314 -69.313 0.001 [13C](-4) 1.257e-019 [13C]H4 1.257e-019 1.259e-019 -18.901 -18.900 0.001 [13C](4) 6.515e-005 H[13C]O3- 5.254e-005 4.808e-005 -4.279 -4.318 -0.039 [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C]O[18O]O- 1.048e-007 9.592e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.048e-007 9.592e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.048e-007 9.592e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 [13C]O3-2 3.122e-008 2.189e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.092e-010 1.914e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.154 [14C](-4) 4.734e-031 [14C]H4 4.734e-031 4.742e-031 -30.325 -30.324 0.001 [14C](4) 2.471e-016 H[14C]O3- 1.996e-016 1.826e-016 -15.700 -15.738 -0.039 [14C]O2 4.155e-017 4.162e-017 -16.381 -16.381 0.001 CaH[14C]O3+ 4.216e-018 3.868e-018 -17.375 -17.412 -0.037 H[14C][18O]O2- 3.983e-019 3.644e-019 -18.400 -18.438 -0.039 H[14C]O[18O]O- 3.983e-019 3.644e-019 -18.400 -18.438 -0.039 H[14C]O2[18O]- 3.983e-019 3.644e-019 -18.400 -18.438 -0.039 Ca[14C]O3 2.311e-019 2.315e-019 -18.636 -18.635 0.001 [14C]O[18O] 1.728e-019 1.731e-019 -18.762 -18.762 0.001 [14C]O3-2 1.184e-019 8.302e-020 -18.926 -19.081 -0.154 CaH[14C]O2[18O]+ 8.413e-021 7.718e-021 -20.075 -20.112 -0.037 CaH[14C][18O]O2+ 8.413e-021 7.718e-021 -20.075 -20.112 -0.037 CaH[14C]O[18O]O+ 8.413e-021 7.718e-021 -20.075 -20.112 -0.037 Ca[14C]O2[18O] 1.383e-021 1.386e-021 -20.859 -20.858 0.001 H[14C][18O]2O- 7.946e-022 7.270e-022 -21.100 -21.138 -0.039 H[14C][18O]O[18O]- 7.946e-022 7.270e-022 -21.100 -21.138 -0.039 H[14C]O[18O]2- 7.946e-022 7.270e-022 -21.100 -21.138 -0.039 [14C]O2[18O]-2 7.090e-022 4.969e-022 -21.149 -21.304 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.314 -69.313 0.001 [18O]2 0.000e+000 0.000e+000 -72.315 -72.314 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.04 -18.90 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.28 -21.78 -1.50 [14C][18O]2 [14C]H4(g) -27.46 -30.32 -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) -70.02 -72.31 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -14.08 -16.94 -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) -9.58 -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) -64.02 -66.91 -2.89 O2 O[18O](g) -66.72 -69.61 -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. Irreversible reaction defined in simulation 47. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.0891 permil R(14C) 3.89853e-014 3.3154 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(13C) CO2(aq) 1.10770e-002 -9.2301 permil R(14C) CO2(aq) 3.84289e-014 3.2681 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 -0.61055 permil R(14C) HCO3- 3.91005e-014 3.3252 pmc R(18O) CO3-2 1.99519e-003 -4.9922 permil R(13C) CO3-2 1.11573e-002 -2.0448 permil R(14C) CO3-2 3.89883e-014 3.3157 pmc R(13C) CH4(aq) 1.10770e-002 -9.2301 permil R(14C) CH4(aq) 3.84289e-014 3.2681 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11955e-002 1.3689 permil R(14C) Calcite 3.92555e-014 3.3384 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.5503e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 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 1.1324e-011 0 Alpha 14C CH4(aq)/CO2(aq) 1 1.1324e-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 [13C] 6.515e-005 6.496e-005 [14C] 2.277e-016 2.270e-016 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.177 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 7.992e-018 CH4 7.992e-018 8.006e-018 -17.097 -17.097 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.376e-013 H2 1.688e-013 1.691e-013 -12.773 -12.772 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.839 -66.838 0.001 O[18O] 0.000e+000 0.000e+000 -69.238 -69.237 0.001 [13C](-4) 8.853e-020 [13C]H4 8.853e-020 8.868e-020 -19.053 -19.052 0.001 [13C](4) 6.515e-005 H[13C]O3- 5.255e-005 4.808e-005 -4.279 -4.318 -0.039 [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C]O2[18O]- 1.048e-007 9.593e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.048e-007 9.593e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.048e-007 9.593e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 [13C]O3-2 3.123e-008 2.189e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.154 [14C](-4) 3.071e-031 [14C]H4 3.071e-031 3.076e-031 -30.513 -30.512 0.001 [14C](4) 2.277e-016 H[14C]O3- 1.839e-016 1.682e-016 -15.735 -15.774 -0.039 [14C]O2 3.828e-017 3.834e-017 -16.417 -16.416 0.001 CaH[14C]O3+ 3.884e-018 3.564e-018 -17.411 -17.448 -0.037 H[14C][18O]O2- 3.669e-019 3.357e-019 -18.435 -18.474 -0.039 H[14C]O[18O]O- 3.669e-019 3.357e-019 -18.435 -18.474 -0.039 H[14C]O2[18O]- 3.669e-019 3.357e-019 -18.435 -18.474 -0.039 Ca[14C]O3 2.129e-019 2.132e-019 -18.672 -18.671 0.001 [14C]O[18O] 1.592e-019 1.594e-019 -18.798 -18.797 0.001 [14C]O3-2 1.091e-019 7.648e-020 -18.962 -19.116 -0.154 CaH[14C]O2[18O]+ 7.750e-021 7.110e-021 -20.111 -20.148 -0.037 CaH[14C][18O]O2+ 7.750e-021 7.110e-021 -20.111 -20.148 -0.037 CaH[14C]O[18O]O+ 7.750e-021 7.110e-021 -20.111 -20.148 -0.037 Ca[14C]O2[18O] 1.274e-021 1.276e-021 -20.895 -20.894 0.001 H[14C][18O]O[18O]- 7.320e-022 6.698e-022 -21.135 -21.174 -0.039 H[14C]O[18O]2- 7.320e-022 6.698e-022 -21.135 -21.174 -0.039 H[14C][18O]2O- 7.320e-022 6.698e-022 -21.135 -21.174 -0.039 [14C]O2[18O]-2 6.531e-022 4.578e-022 -21.185 -21.339 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.238 -69.237 0.001 [18O]2 0.000e+000 0.000e+000 -72.239 -72.238 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.19 -19.05 -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) -20.31 -21.82 -1.50 [14C][18O]2 [14C]H4(g) -27.65 -30.51 -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) -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) -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) -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) -63.95 -66.84 -2.89 O2 O[18O](g) -66.65 -69.54 -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. Irreversible reaction defined in simulation 48. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.034 permil R(14C) 3.59142e-014 3.0542 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(13C) CO2(aq) 1.10776e-002 -9.1755 permil R(14C) CO2(aq) 3.54016e-014 3.0106 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 -0.55546 permil R(14C) HCO3- 3.60203e-014 3.0632 pmc R(18O) CO3-2 1.99519e-003 -4.9921 permil R(13C) CO3-2 1.11580e-002 -1.9897 permil R(14C) CO3-2 3.59170e-014 3.0545 pmc R(13C) CH4(aq) 1.10776e-002 -9.1755 permil R(14C) CH4(aq) 3.54016e-014 3.0106 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11961e-002 1.4241 permil R(14C) Calcite 3.61631e-014 3.0754 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.7347e-009 0 Alpha 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 -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 [13C] 6.515e-005 6.496e-005 [14C] 2.097e-016 2.091e-016 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.152 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 5.073e-018 CH4 5.073e-018 5.081e-018 -17.295 -17.294 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.013e-013 H2 1.507e-013 1.509e-013 -12.822 -12.821 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.740 -66.739 0.001 O[18O] 0.000e+000 0.000e+000 -69.139 -69.138 0.001 [13C](-4) 5.619e-020 [13C]H4 5.619e-020 5.629e-020 -19.250 -19.250 0.001 [13C](4) 6.515e-005 H[13C]O3- 5.255e-005 4.808e-005 -4.279 -4.318 -0.039 [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C][18O]O2- 1.048e-007 9.593e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.048e-007 9.593e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.048e-007 9.593e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 [13C]O3-2 3.123e-008 2.189e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.154 [14C](-4) 1.796e-031 [14C]H4 1.796e-031 1.799e-031 -30.746 -30.745 0.001 [14C](4) 2.097e-016 H[14C]O3- 1.694e-016 1.550e-016 -15.771 -15.810 -0.039 [14C]O2 3.526e-017 3.532e-017 -16.453 -16.452 0.001 CaH[14C]O3+ 3.578e-018 3.283e-018 -17.446 -17.484 -0.037 H[14C][18O]O2- 3.380e-019 3.092e-019 -18.471 -18.510 -0.039 H[14C]O[18O]O- 3.380e-019 3.092e-019 -18.471 -18.510 -0.039 H[14C]O2[18O]- 3.380e-019 3.092e-019 -18.471 -18.510 -0.039 Ca[14C]O3 1.961e-019 1.964e-019 -18.707 -18.707 0.001 [14C]O[18O] 1.466e-019 1.469e-019 -18.834 -18.833 0.001 [14C]O3-2 1.005e-019 7.046e-020 -18.998 -19.152 -0.154 CaH[14C]O2[18O]+ 7.139e-021 6.550e-021 -20.146 -20.184 -0.037 CaH[14C][18O]O2+ 7.139e-021 6.550e-021 -20.146 -20.184 -0.037 CaH[14C]O[18O]O+ 7.139e-021 6.550e-021 -20.146 -20.184 -0.037 Ca[14C]O2[18O] 1.174e-021 1.176e-021 -20.930 -20.930 0.001 H[14C]O[18O]2- 6.743e-022 6.170e-022 -21.171 -21.210 -0.039 H[14C][18O]2O- 6.743e-022 6.170e-022 -21.171 -21.210 -0.039 H[14C][18O]O[18O]- 6.743e-022 6.170e-022 -21.171 -21.210 -0.039 [14C]O2[18O]-2 6.017e-022 4.217e-022 -21.221 -21.375 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.139 -69.138 0.001 [18O]2 0.000e+000 0.000e+000 -72.140 -72.139 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.39 -19.25 -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) -20.35 -21.85 -1.50 [14C][18O]2 [14C]H4(g) -27.89 -30.75 -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) -69.85 -72.14 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -14.43 -17.29 -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) -9.67 -12.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.85 -66.74 -2.89 O2 O[18O](g) -66.55 -69.44 -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. Irreversible reaction defined in simulation 49. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.9834 permil R(14C) 3.30850e-014 2.8136 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(13C) CO2(aq) 1.10782e-002 -9.1252 permil R(14C) CO2(aq) 3.26128e-014 2.7735 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 -0.50469 permil R(14C) HCO3- 3.31828e-014 2.8219 pmc R(18O) CO3-2 1.99519e-003 -4.9919 permil R(13C) CO3-2 1.11585e-002 -1.9391 permil R(14C) CO3-2 3.30876e-014 2.8138 pmc R(13C) CH4(aq) 1.10782e-002 -9.1252 permil R(14C) CH4(aq) 3.26128e-014 2.7735 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11967e-002 1.475 permil R(14C) Calcite 3.33143e-014 2.8331 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.6478e-009 0 Alpha 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 -7.7716e-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 [13C] 6.516e-005 6.497e-005 [14C] 1.932e-016 1.926e-016 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.129 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 50 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 3.317e-018 CH4 3.317e-018 3.322e-018 -17.479 -17.479 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.710e-013 H2 1.355e-013 1.357e-013 -12.868 -12.867 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.648 -66.647 0.001 O[18O] 0.000e+000 0.000e+000 -69.047 -69.046 0.001 [13C](-4) 3.675e-020 [13C]H4 3.675e-020 3.681e-020 -19.435 -19.434 0.001 [13C](4) 6.516e-005 H[13C]O3- 5.255e-005 4.808e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.105e-005 -4.957 -4.957 0.001 CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 [13C]O3-2 3.123e-008 2.189e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.154 [14C](-4) 1.082e-031 [14C]H4 1.082e-031 1.084e-031 -30.966 -30.965 0.001 [14C](4) 1.932e-016 H[14C]O3- 1.561e-016 1.428e-016 -15.807 -15.845 -0.039 [14C]O2 3.249e-017 3.254e-017 -16.488 -16.488 0.001 CaH[14C]O3+ 3.296e-018 3.024e-018 -17.482 -17.519 -0.037 H[14C][18O]O2- 3.114e-019 2.849e-019 -18.507 -18.545 -0.039 H[14C]O[18O]O- 3.114e-019 2.849e-019 -18.507 -18.545 -0.039 H[14C]O2[18O]- 3.114e-019 2.849e-019 -18.507 -18.545 -0.039 Ca[14C]O3 1.807e-019 1.810e-019 -18.743 -18.742 0.001 [14C]O[18O] 1.351e-019 1.353e-019 -18.869 -18.869 0.001 [14C]O3-2 9.260e-020 6.491e-020 -19.033 -19.188 -0.154 CaH[14C]O2[18O]+ 6.577e-021 6.034e-021 -20.182 -20.219 -0.037 CaH[14C][18O]O2+ 6.577e-021 6.034e-021 -20.182 -20.219 -0.037 CaH[14C]O[18O]O+ 6.577e-021 6.034e-021 -20.182 -20.219 -0.037 Ca[14C]O2[18O] 1.081e-021 1.083e-021 -20.966 -20.965 0.001 H[14C][18O]2O- 6.212e-022 5.684e-022 -21.207 -21.245 -0.039 H[14C][18O]O[18O]- 6.212e-022 5.684e-022 -21.207 -21.245 -0.039 H[14C]O[18O]2- 6.212e-022 5.684e-022 -21.207 -21.245 -0.039 [14C]O2[18O]-2 5.543e-022 3.885e-022 -21.256 -21.411 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.047 -69.046 0.001 [18O]2 0.000e+000 0.000e+000 -72.048 -72.047 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.57 -19.43 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.38 -21.89 -1.50 [14C][18O]2 [14C]H4(g) -28.11 -30.97 -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) -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) -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) -14.62 -17.48 -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) -9.72 -12.87 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.75 -66.65 -2.89 O2 O[18O](g) -66.45 -69.35 -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. Irreversible reaction defined in simulation 50. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 1.11585e-002 -1.9366 permil R(14C) 3.04787e-014 2.592 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(13C) CO2(aq) 1.10787e-002 -9.0788 permil R(14C) CO2(aq) 3.00437e-014 2.555 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 -0.45791 permil R(14C) HCO3- 3.05688e-014 2.5996 pmc R(18O) CO3-2 1.99519e-003 -4.9918 permil R(13C) CO3-2 1.11590e-002 -1.8923 permil R(14C) CO3-2 3.04811e-014 2.5922 pmc R(13C) CH4(aq) 1.10787e-002 -9.0788 permil R(14C) CH4(aq) 3.00437e-014 2.555 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11972e-002 1.5218 permil R(14C) Calcite 3.06900e-014 2.6099 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7036e-009 0 Alpha 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 1.9984e-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 [13C] 6.516e-005 6.497e-005 [14C] 1.780e-016 1.775e-016 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.113 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 2.456e-018 CH4 2.456e-018 2.460e-018 -17.610 -17.609 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.514e-013 H2 1.257e-013 1.259e-013 -12.901 -12.900 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.582 -66.582 0.001 O[18O] 0.000e+000 0.000e+000 -68.981 -68.981 0.001 [13C](-4) 2.721e-020 [13C]H4 2.721e-020 2.725e-020 -19.565 -19.565 0.001 [13C](4) 6.516e-005 H[13C]O3- 5.255e-005 4.809e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 [13C]O3-2 3.123e-008 2.189e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.154 [14C](-4) 7.379e-032 [14C]H4 7.379e-032 7.391e-032 -31.132 -31.131 0.001 [14C](4) 1.780e-016 H[14C]O3- 1.438e-016 1.315e-016 -15.842 -15.881 -0.039 [14C]O2 2.993e-017 2.998e-017 -16.524 -16.523 0.001 CaH[14C]O3+ 3.037e-018 2.786e-018 -17.518 -17.555 -0.037 H[14C][18O]O2- 2.868e-019 2.624e-019 -18.542 -18.581 -0.039 H[14C]O[18O]O- 2.868e-019 2.624e-019 -18.542 -18.581 -0.039 H[14C]O2[18O]- 2.868e-019 2.624e-019 -18.542 -18.581 -0.039 Ca[14C]O3 1.664e-019 1.667e-019 -18.779 -18.778 0.001 [14C]O[18O] 1.244e-019 1.247e-019 -18.905 -18.904 0.001 [14C]O3-2 8.531e-020 5.979e-020 -19.069 -19.223 -0.154 CaH[14C]O2[18O]+ 6.059e-021 5.559e-021 -20.218 -20.255 -0.037 CaH[14C][18O]O2+ 6.059e-021 5.559e-021 -20.218 -20.255 -0.037 CaH[14C]O[18O]O+ 6.059e-021 5.559e-021 -20.218 -20.255 -0.037 Ca[14C]O2[18O] 9.963e-022 9.979e-022 -21.002 -21.001 0.001 H[14C][18O]O[18O]- 5.723e-022 5.236e-022 -21.242 -21.281 -0.039 H[14C]O[18O]2- 5.723e-022 5.236e-022 -21.242 -21.281 -0.039 H[14C][18O]2O- 5.723e-022 5.236e-022 -21.242 -21.281 -0.039 [14C]O2[18O]-2 5.106e-022 3.579e-022 -21.292 -21.446 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.981 -68.981 0.001 [18O]2 0.000e+000 0.000e+000 -71.982 -71.982 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.70 -19.56 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.42 -21.92 -1.50 [14C][18O]2 [14C]H4(g) -28.27 -31.13 -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) -69.69 -71.98 -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) -21.58 -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) -14.75 -17.61 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.75 -12.90 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.69 -66.58 -2.89 O2 O[18O](g) -66.39 -69.28 -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. Irreversible reaction defined in simulation 51. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.8936 permil R(14C) 2.80777e-014 2.3878 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(13C) CO2(aq) 1.10792e-002 -9.0361 permil R(14C) CO2(aq) 2.76770e-014 2.3537 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 -0.4148 permil R(14C) HCO3- 2.81607e-014 2.3948 pmc R(18O) CO3-2 1.99519e-003 -4.9916 permil R(13C) CO3-2 1.11595e-002 -1.8493 permil R(14C) CO3-2 2.80799e-014 2.388 pmc R(13C) CH4(aq) 1.10792e-002 -9.0361 permil R(14C) CH4(aq) 2.76770e-014 2.3537 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11977e-002 1.565 permil R(14C) Calcite 2.82723e-014 2.4043 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.7748e-009 0 Alpha 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 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 [13C] 6.516e-005 6.497e-005 [14C] 1.640e-016 1.635e-016 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.159 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 34 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 5.809e-018 CH4 5.809e-018 5.818e-018 -17.236 -17.235 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.117e-013 H2 1.559e-013 1.561e-013 -12.807 -12.807 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.769 -66.769 0.001 O[18O] 0.000e+000 0.000e+000 -69.168 -69.168 0.001 [13C](-4) 6.436e-020 [13C]H4 6.436e-020 6.446e-020 -19.191 -19.191 0.001 [13C](4) 6.516e-005 H[13C]O3- 5.256e-005 4.809e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 [13C]O3-2 3.123e-008 2.189e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.154 [14C](-4) 1.608e-031 [14C]H4 1.608e-031 1.610e-031 -30.794 -30.793 0.001 [14C](4) 1.640e-016 H[14C]O3- 1.324e-016 1.212e-016 -15.878 -15.917 -0.039 [14C]O2 2.757e-017 2.761e-017 -16.560 -16.559 0.001 CaH[14C]O3+ 2.798e-018 2.567e-018 -17.553 -17.591 -0.037 H[14C][18O]O2- 2.642e-019 2.418e-019 -18.578 -18.617 -0.039 H[14C]O[18O]O- 2.642e-019 2.418e-019 -18.578 -18.617 -0.039 H[14C]O2[18O]- 2.642e-019 2.418e-019 -18.578 -18.617 -0.039 Ca[14C]O3 1.533e-019 1.536e-019 -18.814 -18.814 0.001 [14C]O[18O] 1.146e-019 1.148e-019 -18.941 -18.940 0.001 [14C]O3-2 7.859e-020 5.508e-020 -19.105 -19.259 -0.154 CaH[14C]O2[18O]+ 5.582e-021 5.121e-021 -20.253 -20.291 -0.037 CaH[14C][18O]O2+ 5.582e-021 5.121e-021 -20.253 -20.291 -0.037 CaH[14C]O[18O]O+ 5.582e-021 5.121e-021 -20.253 -20.291 -0.037 Ca[14C]O2[18O] 9.178e-022 9.193e-022 -21.037 -21.037 0.001 H[14C]O[18O]2- 5.272e-022 4.824e-022 -21.278 -21.317 -0.039 H[14C][18O]2O- 5.272e-022 4.824e-022 -21.278 -21.317 -0.039 H[14C][18O]O[18O]- 5.272e-022 4.824e-022 -21.278 -21.317 -0.039 [14C]O2[18O]-2 4.704e-022 3.297e-022 -21.328 -21.482 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.168 -69.168 0.001 [18O]2 0.000e+000 0.000e+000 -72.169 -72.169 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.33 -19.19 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.46 -21.96 -1.50 [14C][18O]2 [14C]H4(g) -27.93 -30.79 -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) -69.88 -72.17 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -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) -14.38 -17.24 -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) -9.66 -12.81 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.88 -66.77 -2.89 O2 O[18O](g) -66.58 -69.47 -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. Irreversible reaction defined in simulation 52. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.8539 permil R(14C) 2.58659e-014 2.1997 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(13C) CO2(aq) 1.10796e-002 -8.9967 permil R(14C) CO2(aq) 2.54967e-014 2.1683 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 -0.37508 permil R(14C) HCO3- 2.59423e-014 2.2062 pmc R(18O) CO3-2 1.99519e-003 -4.9915 permil R(13C) CO3-2 1.11600e-002 -1.8096 permil R(14C) CO3-2 2.58679e-014 2.1999 pmc R(13C) CH4(aq) 1.10796e-002 -8.9967 permil R(14C) CH4(aq) 2.54967e-014 2.1683 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11981e-002 1.6048 permil R(14C) Calcite 2.60452e-014 2.2149 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.6108e-009 0 Alpha 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 -7.1054e-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 [13C] 6.517e-005 6.498e-005 [14C] 1.510e-016 1.506e-016 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.163 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 41 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 6.221e-018 CH4 6.221e-018 6.231e-018 -17.206 -17.205 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.171e-013 H2 1.585e-013 1.588e-013 -12.800 -12.799 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.784 -66.784 0.001 O[18O] 0.000e+000 0.000e+000 -69.183 -69.182 0.001 [13C](-4) 6.892e-020 [13C]H4 6.892e-020 6.904e-020 -19.162 -19.161 0.001 [13C](4) 6.517e-005 H[13C]O3- 5.256e-005 4.809e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 [13C]O3-2 3.123e-008 2.189e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.154 [14C](-4) 1.586e-031 [14C]H4 1.586e-031 1.589e-031 -30.800 -30.799 0.001 [14C](4) 1.510e-016 H[14C]O3- 1.220e-016 1.116e-016 -15.914 -15.952 -0.039 [14C]O2 2.540e-017 2.544e-017 -16.595 -16.594 0.001 CaH[14C]O3+ 2.577e-018 2.364e-018 -17.589 -17.626 -0.037 H[14C][18O]O2- 2.434e-019 2.227e-019 -18.614 -18.652 -0.039 H[14C]O[18O]O- 2.434e-019 2.227e-019 -18.614 -18.652 -0.039 H[14C]O2[18O]- 2.434e-019 2.227e-019 -18.614 -18.652 -0.039 Ca[14C]O3 1.413e-019 1.415e-019 -18.850 -18.849 0.001 [14C]O[18O] 1.056e-019 1.058e-019 -18.976 -18.976 0.001 [14C]O3-2 7.240e-020 5.074e-020 -19.140 -19.295 -0.154 CaH[14C]O2[18O]+ 5.142e-021 4.717e-021 -20.289 -20.326 -0.037 CaH[14C][18O]O2+ 5.142e-021 4.717e-021 -20.289 -20.326 -0.037 CaH[14C]O[18O]O+ 5.142e-021 4.717e-021 -20.289 -20.326 -0.037 Ca[14C]O2[18O] 8.455e-022 8.469e-022 -21.073 -21.072 0.001 H[14C][18O]2O- 4.857e-022 4.444e-022 -21.314 -21.352 -0.039 H[14C][18O]O[18O]- 4.857e-022 4.444e-022 -21.314 -21.352 -0.039 H[14C]O[18O]2- 4.857e-022 4.444e-022 -21.314 -21.352 -0.039 [14C]O2[18O]-2 4.333e-022 3.037e-022 -21.363 -21.518 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.183 -69.182 0.001 [18O]2 0.000e+000 0.000e+000 -72.184 -72.184 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.30 -19.16 -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) -20.49 -21.99 -1.50 [14C][18O]2 [14C]H4(g) -27.94 -30.80 -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) -69.89 -72.18 -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) -21.65 -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) -14.35 -17.21 -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) -9.65 -12.80 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.89 -66.78 -2.89 O2 O[18O](g) -66.59 -69.48 -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. Irreversible reaction defined in simulation 53. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.8174 permil R(14C) 2.38283e-014 2.0264 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(13C) CO2(aq) 1.10800e-002 -8.9604 permil R(14C) CO2(aq) 2.34882e-014 1.9975 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 -0.33847 permil R(14C) HCO3- 2.38987e-014 2.0324 pmc R(18O) CO3-2 1.99519e-003 -4.9914 permil R(13C) CO3-2 1.11604e-002 -1.7731 permil R(14C) CO3-2 2.38301e-014 2.0266 pmc R(13C) CH4(aq) 1.10800e-002 -8.9604 permil R(14C) CH4(aq) 2.34882e-014 1.9975 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11986e-002 1.6415 permil R(14C) Calcite 2.39934e-014 2.0405 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.6634e-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 -7.3275e-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 [13C] 6.517e-005 6.498e-005 [14C] 1.391e-016 1.387e-016 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.170 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 7.013e-018 CH4 7.013e-018 7.025e-018 -17.154 -17.153 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.267e-013 H2 1.634e-013 1.636e-013 -12.787 -12.786 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.810 -66.810 0.001 O[18O] 0.000e+000 0.000e+000 -69.209 -69.209 0.001 [13C](-4) 7.770e-020 [13C]H4 7.770e-020 7.783e-020 -19.110 -19.109 0.001 [13C](4) 6.517e-005 H[13C]O3- 5.256e-005 4.809e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 [13C]O3-2 3.123e-008 2.189e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.154 [14C](-4) 1.647e-031 [14C]H4 1.647e-031 1.650e-031 -30.783 -30.783 0.001 [14C](4) 1.391e-016 H[14C]O3- 1.124e-016 1.028e-016 -15.949 -15.988 -0.039 [14C]O2 2.340e-017 2.344e-017 -16.631 -16.630 0.001 CaH[14C]O3+ 2.374e-018 2.178e-018 -17.624 -17.662 -0.037 H[14C][18O]O2- 2.242e-019 2.052e-019 -18.649 -18.688 -0.039 H[14C]O[18O]O- 2.242e-019 2.052e-019 -18.649 -18.688 -0.039 H[14C]O2[18O]- 2.242e-019 2.052e-019 -18.649 -18.688 -0.039 Ca[14C]O3 1.301e-019 1.303e-019 -18.886 -18.885 0.001 [14C]O[18O] 9.729e-020 9.745e-020 -19.012 -19.011 0.001 [14C]O3-2 6.669e-020 4.675e-020 -19.176 -19.330 -0.154 CaH[14C]O2[18O]+ 4.737e-021 4.346e-021 -20.325 -20.362 -0.037 CaH[14C][18O]O2+ 4.737e-021 4.346e-021 -20.325 -20.362 -0.037 CaH[14C]O[18O]O+ 4.737e-021 4.346e-021 -20.325 -20.362 -0.037 Ca[14C]O2[18O] 7.789e-022 7.801e-022 -21.109 -21.108 0.001 H[14C][18O]O[18O]- 4.474e-022 4.094e-022 -21.349 -21.388 -0.039 H[14C]O[18O]2- 4.474e-022 4.094e-022 -21.349 -21.388 -0.039 H[14C][18O]2O- 4.474e-022 4.094e-022 -21.349 -21.388 -0.039 [14C]O2[18O]-2 3.992e-022 2.798e-022 -21.399 -21.553 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -69.209 -69.209 0.001 [18O]2 0.000e+000 0.000e+000 -72.210 -72.210 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -20.53 -22.03 -1.50 [14C][18O]2 [14C]H4(g) -27.92 -30.78 -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) -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) -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) -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 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. Irreversible reaction defined in simulation 54. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 9.39e-026 9.29e-026 1.88e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9897 permil R(13C) 1.11603e-002 -1.7837 permil R(14C) 2.19512e-014 1.8668 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(13C) CO2(aq) 1.10804e-002 -8.927 permil R(14C) CO2(aq) 2.16379e-014 1.8401 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 -0.30474 permil R(14C) HCO3- 2.20160e-014 1.8723 pmc R(18O) CO3-2 1.99519e-003 -4.9912 permil R(13C) CO3-2 1.11608e-002 -1.7394 permil R(14C) CO3-2 2.19529e-014 1.8669 pmc R(13C) CH4(aq) 1.10804e-002 -8.927 permil R(14C) CH4(aq) 2.16379e-014 1.8401 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11989e-002 1.6753 permil R(14C) Calcite 2.21033e-014 1.8797 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.5878e-009 0 Alpha 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 [13C] 6.517e-005 6.498e-005 [14C] 1.282e-016 1.278e-016 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.088 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.560e-018 CH4 1.560e-018 1.562e-018 -17.807 -17.806 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.244e-013 H2 1.122e-013 1.124e-013 -12.950 -12.949 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.484 -66.483 0.001 O[18O] 0.000e+000 0.000e+000 -68.883 -68.882 0.001 [13C](-4) 1.728e-020 [13C]H4 1.728e-020 1.731e-020 -19.762 -19.762 0.001 [13C](4) 6.517e-005 H[13C]O3- 5.256e-005 4.809e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 [13C]O3-2 3.124e-008 2.189e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.092e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.092e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.092e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.154 [14C](-4) 3.375e-032 [14C]H4 3.375e-032 3.380e-032 -31.472 -31.471 0.001 [14C](4) 1.282e-016 H[14C]O3- 1.035e-016 9.473e-017 -15.985 -16.023 -0.039 [14C]O2 2.155e-017 2.159e-017 -16.666 -16.666 0.001 CaH[14C]O3+ 2.187e-018 2.007e-018 -17.660 -17.698 -0.037 H[14C][18O]O2- 2.066e-019 1.890e-019 -18.685 -18.724 -0.039 H[14C]O[18O]O- 2.066e-019 1.890e-019 -18.685 -18.724 -0.039 H[14C]O2[18O]- 2.066e-019 1.890e-019 -18.685 -18.724 -0.039 Ca[14C]O3 1.199e-019 1.201e-019 -18.921 -18.921 0.001 [14C]O[18O] 8.963e-020 8.977e-020 -19.048 -19.047 0.001 [14C]O3-2 6.144e-020 4.306e-020 -19.212 -19.366 -0.154 CaH[14C]O2[18O]+ 4.364e-021 4.003e-021 -20.360 -20.398 -0.037 CaH[14C][18O]O2+ 4.364e-021 4.003e-021 -20.360 -20.398 -0.037 CaH[14C]O[18O]O+ 4.364e-021 4.003e-021 -20.360 -20.398 -0.037 Ca[14C]O2[18O] 7.175e-022 7.187e-022 -21.144 -21.143 0.001 H[14C]O[18O]2- 4.122e-022 3.771e-022 -21.385 -21.424 -0.039 H[14C][18O]2O- 4.122e-022 3.771e-022 -21.385 -21.424 -0.039 H[14C][18O]O[18O]- 4.122e-022 3.771e-022 -21.385 -21.424 -0.039 [14C]O2[18O]-2 3.678e-022 2.578e-022 -21.434 -21.589 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.883 -68.882 0.001 [18O]2 0.000e+000 0.000e+000 -71.884 -71.883 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -16.90 -19.76 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.56 -22.07 -1.50 [14C][18O]2 [14C]H4(g) -28.61 -31.47 -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) -69.59 -71.88 -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) -21.73 -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) -14.95 -17.81 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.80 -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) -63.59 -66.48 -2.89 O2 O[18O](g) -66.29 -69.18 -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. Irreversible reaction defined in simulation 55. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 1.26e-022 1.26e-022 2.53e-019 Ca[14C][18O]3(s) 8.65e-026 8.55e-026 1.73e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9896 permil R(13C) 1.11606e-002 -1.7527 permil R(14C) 2.02219e-014 1.7197 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(13C) CO2(aq) 1.10807e-002 -8.8961 permil R(14C) CO2(aq) 1.99333e-014 1.6952 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 -0.27366 permil R(14C) HCO3- 2.02817e-014 1.7248 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 2.02235e-014 1.7199 pmc R(13C) CH4(aq) 1.10807e-002 -8.8961 permil R(14C) CH4(aq) 1.99333e-014 1.6952 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11993e-002 1.7064 permil R(14C) Calcite 2.03621e-014 1.7316 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.7344e-009 0 Alpha 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 -1.3656e-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 [13C] 6.517e-005 6.498e-005 [14C] 1.181e-016 1.177e-016 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.994 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 2.781e-019 CH4 2.781e-019 2.785e-019 -18.556 -18.555 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.458e-013 H2 7.290e-014 7.302e-014 -13.137 -13.137 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.109 -66.109 0.001 O[18O] 0.000e+000 0.000e+000 -68.508 -68.508 0.001 [13C](-4) 3.081e-021 [13C]H4 3.081e-021 3.086e-021 -20.511 -20.511 0.001 [13C](4) 6.517e-005 H[13C]O3- 5.256e-005 4.810e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 [13C]O3-2 3.124e-008 2.189e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.092e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.092e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.092e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.154 [14C](-4) 5.543e-033 [14C]H4 5.543e-033 5.552e-033 -32.256 -32.256 0.001 [14C](4) 1.181e-016 H[14C]O3- 9.538e-017 8.727e-017 -16.021 -16.059 -0.039 [14C]O2 1.986e-017 1.989e-017 -16.702 -16.701 0.001 CaH[14C]O3+ 2.015e-018 1.848e-018 -17.696 -17.733 -0.037 H[14C][18O]O2- 1.903e-019 1.741e-019 -18.721 -18.759 -0.039 H[14C]O[18O]O- 1.903e-019 1.741e-019 -18.721 -18.759 -0.039 H[14C]O2[18O]- 1.903e-019 1.741e-019 -18.721 -18.759 -0.039 Ca[14C]O3 1.104e-019 1.106e-019 -18.957 -18.956 0.001 [14C]O[18O] 8.257e-020 8.270e-020 -19.083 -19.082 0.001 [14C]O3-2 5.660e-020 3.967e-020 -19.247 -19.402 -0.154 CaH[14C]O2[18O]+ 4.020e-021 3.688e-021 -20.396 -20.433 -0.037 CaH[14C][18O]O2+ 4.020e-021 3.688e-021 -20.396 -20.433 -0.037 CaH[14C]O[18O]O+ 4.020e-021 3.688e-021 -20.396 -20.433 -0.037 Ca[14C]O2[18O] 6.610e-022 6.621e-022 -21.180 -21.179 0.001 H[14C][18O]2O- 3.797e-022 3.474e-022 -21.421 -21.459 -0.039 H[14C][18O]O[18O]- 3.797e-022 3.474e-022 -21.421 -21.459 -0.039 H[14C]O[18O]2- 3.797e-022 3.474e-022 -21.421 -21.459 -0.039 [14C]O2[18O]-2 3.388e-022 2.375e-022 -21.470 -21.624 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.508 -68.508 0.001 [18O]2 0.000e+000 0.000e+000 -71.509 -71.509 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.65 -20.51 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.60 -22.10 -1.50 [14C][18O]2 [14C]H4(g) -29.40 -32.26 -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) -69.22 -71.51 -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) -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) -15.70 -18.56 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -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) -63.22 -66.11 -2.89 O2 O[18O](g) -65.92 -68.81 -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. Irreversible reaction defined in simulation 56. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.7241 permil R(14C) 1.86289e-014 1.5842 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(13C) CO2(aq) 1.10811e-002 -8.8677 permil R(14C) CO2(aq) 1.83631e-014 1.5616 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 -0.24502 permil R(14C) HCO3- 1.86840e-014 1.5889 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 1.86304e-014 1.5844 pmc R(13C) CH4(aq) 1.10811e-002 -8.8677 permil R(14C) CH4(aq) 1.83631e-014 1.5616 pmc R(18O) Calcite 2.05263e-003 23.655 permil R(13C) Calcite 1.11996e-002 1.7351 permil R(14C) Calcite 1.87581e-014 1.5952 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.7187e-009 0 Alpha 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 -2.1094e-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 [13C] 6.517e-005 6.498e-005 [14C] 1.088e-016 1.085e-016 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.900 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 4.904e-020 CH4 4.904e-020 4.913e-020 -19.309 -19.309 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 9.449e-014 H2 4.724e-014 4.732e-014 -13.326 -13.325 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.733 -65.732 0.001 O[18O] 0.000e+000 0.000e+000 -68.132 -68.131 0.001 [13C](-4) 5.435e-022 [13C]H4 5.435e-022 5.444e-022 -21.265 -21.264 0.001 [13C](4) 6.517e-005 H[13C]O3- 5.256e-005 4.810e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 [13C]O3-2 3.124e-008 2.189e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.215e-009 2.033e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.215e-009 2.033e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.215e-009 2.033e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.883 -0.154 [14C](-4) 9.006e-034 [14C]H4 9.006e-034 9.021e-034 -33.045 -33.045 0.001 [14C](4) 1.088e-016 H[14C]O3- 8.787e-017 8.040e-017 -16.056 -16.095 -0.039 [14C]O2 1.829e-017 1.832e-017 -16.738 -16.737 0.001 CaH[14C]O3+ 1.856e-018 1.703e-018 -17.731 -17.769 -0.037 H[14C][18O]O2- 1.753e-019 1.604e-019 -18.756 -18.795 -0.039 H[14C]O[18O]O- 1.753e-019 1.604e-019 -18.756 -18.795 -0.039 H[14C]O2[18O]- 1.753e-019 1.604e-019 -18.756 -18.795 -0.039 Ca[14C]O3 1.017e-019 1.019e-019 -18.993 -18.992 0.001 [14C]O[18O] 7.606e-020 7.619e-020 -19.119 -19.118 0.001 [14C]O3-2 5.214e-020 3.655e-020 -19.283 -19.437 -0.154 CaH[14C]O2[18O]+ 3.703e-021 3.398e-021 -20.431 -20.469 -0.037 CaH[14C][18O]O2+ 3.703e-021 3.398e-021 -20.431 -20.469 -0.037 CaH[14C]O[18O]O+ 3.703e-021 3.398e-021 -20.431 -20.469 -0.037 Ca[14C]O2[18O] 6.089e-022 6.099e-022 -21.215 -21.215 0.001 H[14C][18O]O[18O]- 3.498e-022 3.200e-022 -21.456 -21.495 -0.039 H[14C]O[18O]2- 3.498e-022 3.200e-022 -21.456 -21.495 -0.039 H[14C][18O]2O- 3.498e-022 3.200e-022 -21.456 -21.495 -0.039 [14C]O2[18O]-2 3.121e-022 2.188e-022 -21.506 -21.660 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.132 -68.131 0.001 [18O]2 0.000e+000 0.000e+000 -71.133 -71.132 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -18.40 -21.26 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.63 -22.14 -1.50 [14C][18O]2 [14C]H4(g) -30.18 -33.04 -2.86 [14C]H4 [14C]O2(g) -15.27 -16.74 -1.47 [14C]O2 [14C]O[18O](g) -17.65 -19.44 -1.79 [14C]O[18O] [18O]2(g) -68.84 -71.13 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -16.45 -19.31 -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) -10.17 -13.32 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.84 -65.73 -2.89 O2 O[18O](g) -65.54 -68.43 -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. Irreversible reaction defined in simulation 57. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 7.34e-026 7.24e-026 1.47e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9893 permil R(13C) 1.11612e-002 -1.6977 permil R(14C) 1.71614e-014 1.4594 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(13C) CO2(aq) 1.10813e-002 -8.8416 permil R(14C) CO2(aq) 1.69165e-014 1.4386 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 -0.21863 permil R(14C) HCO3- 1.72121e-014 1.4638 pmc R(18O) CO3-2 1.99519e-003 -4.9908 permil R(13C) CO3-2 1.11617e-002 -1.6534 permil R(14C) CO3-2 1.71628e-014 1.4596 pmc R(13C) CH4(aq) 1.10813e-002 -8.8416 permil R(14C) CH4(aq) 1.69165e-014 1.4386 pmc R(18O) Calcite 2.05263e-003 23.656 permil R(13C) Calcite 1.11999e-002 1.7616 permil R(14C) Calcite 1.72804e-014 1.4696 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.65e-009 0 Alpha 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 -8.2157e-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 [13C] 6.518e-005 6.499e-005 [14C] 1.002e-016 9.992e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.965 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.623e-019 CH4 1.623e-019 1.626e-019 -18.790 -18.789 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.274e-013 H2 6.372e-014 6.383e-014 -13.196 -13.195 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.993 -65.992 0.001 O[18O] 0.000e+000 0.000e+000 -68.391 -68.391 0.001 [13C](-4) 1.799e-021 [13C]H4 1.799e-021 1.802e-021 -20.745 -20.744 0.001 [13C](4) 6.518e-005 H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.883 -0.154 [14C](-4) 2.746e-033 [14C]H4 2.746e-033 2.751e-033 -32.561 -32.561 0.001 [14C](4) 1.002e-016 H[14C]O3- 8.094e-017 7.406e-017 -16.092 -16.130 -0.039 [14C]O2 1.685e-017 1.688e-017 -16.773 -16.773 0.001 CaH[14C]O3+ 1.710e-018 1.569e-018 -17.767 -17.804 -0.037 H[14C][18O]O2- 1.615e-019 1.478e-019 -18.792 -18.830 -0.039 H[14C]O[18O]O- 1.615e-019 1.478e-019 -18.792 -18.830 -0.039 H[14C]O2[18O]- 1.615e-019 1.478e-019 -18.792 -18.830 -0.039 Ca[14C]O3 9.372e-020 9.387e-020 -19.028 -19.027 0.001 [14C]O[18O] 7.007e-020 7.019e-020 -19.154 -19.154 0.001 [14C]O3-2 4.803e-020 3.367e-020 -19.318 -19.473 -0.154 CaH[14C]O2[18O]+ 3.412e-021 3.130e-021 -20.467 -20.504 -0.037 CaH[14C][18O]O2+ 3.412e-021 3.130e-021 -20.467 -20.504 -0.037 CaH[14C]O[18O]O+ 3.412e-021 3.130e-021 -20.467 -20.504 -0.037 Ca[14C]O2[18O] 5.610e-022 5.619e-022 -21.251 -21.250 0.001 H[14C]O[18O]2- 3.222e-022 2.948e-022 -21.492 -21.530 -0.039 H[14C][18O]2O- 3.222e-022 2.948e-022 -21.492 -21.530 -0.039 H[14C][18O]O[18O]- 3.222e-022 2.948e-022 -21.492 -21.530 -0.039 [14C]O2[18O]-2 2.875e-022 2.015e-022 -21.541 -21.696 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.391 -68.391 0.001 [18O]2 0.000e+000 0.000e+000 -71.393 -71.392 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -20.67 -22.17 -1.50 [14C][18O]2 [14C]H4(g) -29.70 -32.56 -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) -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) -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) -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 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. Irreversible reaction defined in simulation 58. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 9.63e-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 -1.6734 permil R(14C) 1.58095e-014 1.3445 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(13C) CO2(aq) 1.10816e-002 -8.8175 permil R(14C) CO2(aq) 1.55839e-014 1.3253 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 -0.19431 permil R(14C) HCO3- 1.58562e-014 1.3484 pmc R(18O) CO3-2 1.99519e-003 -4.9907 permil R(13C) CO3-2 1.11620e-002 -1.6291 permil R(14C) CO3-2 1.58107e-014 1.3446 pmc R(13C) CH4(aq) 1.10816e-002 -8.8175 permil R(14C) CH4(aq) 1.55839e-014 1.3253 pmc R(18O) Calcite 2.05263e-003 23.656 permil R(13C) Calcite 1.12002e-002 1.786 permil R(14C) Calcite 1.59191e-014 1.3538 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.7167e-009 0 Alpha 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 -3.4417e-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 [13C] 6.518e-005 6.499e-005 [14C] 9.232e-017 9.205e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -2.009 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 3.615e-019 CH4 3.615e-019 3.621e-019 -18.442 -18.441 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.557e-013 H2 7.784e-014 7.797e-014 -13.109 -13.108 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.166 -66.166 0.001 O[18O] 0.000e+000 0.000e+000 -68.565 -68.565 0.001 [13C](-4) 4.006e-021 [13C]H4 4.006e-021 4.013e-021 -20.397 -20.397 0.001 [13C](4) 6.518e-005 H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.883 -0.154 [14C](-4) 5.634e-033 [14C]H4 5.634e-033 5.643e-033 -32.249 -32.248 0.001 [14C](4) 9.232e-017 H[14C]O3- 7.457e-017 6.823e-017 -16.127 -16.166 -0.039 [14C]O2 1.552e-017 1.555e-017 -16.809 -16.808 0.001 CaH[14C]O3+ 1.575e-018 1.445e-018 -17.803 -17.840 -0.037 H[14C][18O]O2- 1.488e-019 1.361e-019 -18.827 -18.866 -0.039 H[14C]O[18O]O- 1.488e-019 1.361e-019 -18.827 -18.866 -0.039 H[14C]O2[18O]- 1.488e-019 1.361e-019 -18.827 -18.866 -0.039 Ca[14C]O3 8.633e-020 8.648e-020 -19.064 -19.063 0.001 [14C]O[18O] 6.455e-020 6.466e-020 -19.190 -19.189 0.001 [14C]O3-2 4.425e-020 3.102e-020 -19.354 -19.508 -0.154 CaH[14C]O2[18O]+ 3.143e-021 2.883e-021 -20.503 -20.540 -0.037 CaH[14C][18O]O2+ 3.143e-021 2.883e-021 -20.503 -20.540 -0.037 CaH[14C]O[18O]O+ 3.143e-021 2.883e-021 -20.503 -20.540 -0.037 Ca[14C]O2[18O] 5.168e-022 5.176e-022 -21.287 -21.286 0.001 H[14C][18O]2O- 2.968e-022 2.716e-022 -21.527 -21.566 -0.039 H[14C][18O]O[18O]- 2.968e-022 2.716e-022 -21.527 -21.566 -0.039 H[14C]O[18O]2- 2.968e-022 2.716e-022 -21.527 -21.566 -0.039 [14C]O2[18O]-2 2.649e-022 1.856e-022 -21.577 -21.731 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.565 -68.565 0.001 [18O]2 0.000e+000 0.000e+000 -71.566 -71.566 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.54 -20.40 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.70 -22.21 -1.50 [14C][18O]2 [14C]H4(g) -29.39 -32.25 -2.86 [14C]H4 [14C]O2(g) -15.34 -16.81 -1.47 [14C]O2 [14C]O[18O](g) -17.72 -19.51 -1.79 [14C]O[18O] [18O]2(g) -69.28 -71.57 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -21.87 -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) -15.58 -18.44 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.96 -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 -66.17 -2.89 O2 O[18O](g) -65.97 -68.87 -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. Irreversible reaction defined in simulation 59. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.6511 permil R(14C) 1.45641e-014 1.2386 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) 1.43562e-014 1.2209 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 -0.1719 permil R(14C) HCO3- 1.46071e-014 1.2422 pmc R(18O) CO3-2 1.99519e-003 -4.9905 permil R(13C) CO3-2 1.11622e-002 -1.6067 permil R(14C) CO3-2 1.45652e-014 1.2387 pmc R(13C) CH4(aq) 1.10819e-002 -8.7953 permil R(14C) CH4(aq) 1.43562e-014 1.2209 pmc R(18O) Calcite 2.05263e-003 23.656 permil R(13C) Calcite 1.12004e-002 1.8084 permil R(14C) Calcite 1.46650e-014 1.2471 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.7126e-009 0 Alpha 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 -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 [13C] 6.518e-005 6.499e-005 [14C] 8.505e-017 8.480e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.970 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.761e-019 CH4 1.761e-019 1.764e-019 -18.754 -18.753 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.301e-013 H2 6.504e-014 6.514e-014 -13.187 -13.186 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.010 -66.010 0.001 O[18O] 0.000e+000 0.000e+000 -68.409 -68.408 0.001 [13C](-4) 1.952e-021 [13C]H4 1.952e-021 1.955e-021 -20.710 -20.709 0.001 [13C](4) 6.518e-005 H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.883 -0.154 [14C](-4) 2.529e-033 [14C]H4 2.529e-033 2.533e-033 -32.597 -32.596 0.001 [14C](4) 8.505e-017 H[14C]O3- 6.869e-017 6.285e-017 -16.163 -16.202 -0.039 [14C]O2 1.430e-017 1.432e-017 -16.845 -16.844 0.001 CaH[14C]O3+ 1.451e-018 1.331e-018 -17.838 -17.876 -0.037 H[14C][18O]O2- 1.371e-019 1.254e-019 -18.863 -18.902 -0.039 H[14C]O[18O]O- 1.371e-019 1.254e-019 -18.863 -18.902 -0.039 H[14C]O2[18O]- 1.371e-019 1.254e-019 -18.863 -18.902 -0.039 Ca[14C]O3 7.953e-020 7.966e-020 -19.099 -19.099 0.001 [14C]O[18O] 5.947e-020 5.956e-020 -19.226 -19.225 0.001 [14C]O3-2 4.076e-020 2.857e-020 -19.390 -19.544 -0.154 CaH[14C]O2[18O]+ 2.895e-021 2.656e-021 -20.538 -20.576 -0.037 CaH[14C][18O]O2+ 2.895e-021 2.656e-021 -20.538 -20.576 -0.037 CaH[14C]O[18O]O+ 2.895e-021 2.656e-021 -20.538 -20.576 -0.037 Ca[14C]O2[18O] 4.761e-022 4.768e-022 -21.322 -21.322 0.001 H[14C][18O]O[18O]- 2.735e-022 2.502e-022 -21.563 -21.602 -0.039 H[14C]O[18O]2- 2.735e-022 2.502e-022 -21.563 -21.602 -0.039 H[14C][18O]2O- 2.735e-022 2.502e-022 -21.563 -21.602 -0.039 [14C]O2[18O]-2 2.440e-022 1.710e-022 -21.613 -21.767 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.409 -68.408 0.001 [18O]2 0.000e+000 0.000e+000 -71.410 -71.410 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.85 -20.71 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.74 -22.24 -1.50 [14C][18O]2 [14C]H4(g) -29.74 -32.60 -2.86 [14C]H4 [14C]O2(g) -15.38 -16.84 -1.47 [14C]O2 [14C]O[18O](g) -17.76 -19.54 -1.79 [14C]O[18O] [18O]2(g) -69.12 -71.41 -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) -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) -15.89 -18.75 -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) -10.04 -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) -63.12 -66.01 -2.89 O2 O[18O](g) -65.82 -68.71 -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. Irreversible reaction defined in simulation 60. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.6304 permil R(14C) 1.34168e-014 1.141 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) 1.32253e-014 1.1247 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 -0.15126 permil R(14C) HCO3- 1.34564e-014 1.1444 pmc R(18O) CO3-2 1.99519e-003 -4.9904 permil R(13C) CO3-2 1.11625e-002 -1.5861 permil R(14C) CO3-2 1.34178e-014 1.1411 pmc R(13C) CH4(aq) 1.10821e-002 -8.7748 permil R(14C) CH4(aq) 1.32253e-014 1.1247 pmc R(18O) Calcite 2.05263e-003 23.656 permil R(13C) Calcite 1.12006e-002 1.8291 permil R(14C) Calcite 1.35098e-014 1.1489 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.7102e-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 -4.885e-012 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 [13C] 6.518e-005 6.499e-005 [14C] 7.835e-017 7.812e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.987 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 34 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 2.446e-019 CH4 2.446e-019 2.450e-019 -18.612 -18.611 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.412e-013 H2 7.060e-014 7.072e-014 -13.151 -13.150 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -66.082 -66.081 0.001 O[18O] 0.000e+000 0.000e+000 -68.480 -68.480 0.001 [13C](-4) 2.710e-021 [13C]H4 2.710e-021 2.715e-021 -20.567 -20.566 0.001 [13C](4) 6.518e-005 H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.883 -0.154 [14C](-4) 3.235e-033 [14C]H4 3.235e-033 3.240e-033 -32.490 -32.489 0.001 [14C](4) 7.835e-017 H[14C]O3- 6.328e-017 5.790e-017 -16.199 -16.237 -0.039 [14C]O2 1.317e-017 1.320e-017 -16.880 -16.880 0.001 CaH[14C]O3+ 1.337e-018 1.226e-018 -17.874 -17.911 -0.037 H[14C][18O]O2- 1.263e-019 1.155e-019 -18.899 -18.937 -0.039 H[14C]O[18O]O- 1.263e-019 1.155e-019 -18.899 -18.937 -0.039 H[14C]O2[18O]- 1.263e-019 1.155e-019 -18.899 -18.937 -0.039 Ca[14C]O3 7.327e-020 7.339e-020 -19.135 -19.134 0.001 [14C]O[18O] 5.478e-020 5.487e-020 -19.261 -19.261 0.001 [14C]O3-2 3.755e-020 2.632e-020 -19.425 -19.580 -0.154 CaH[14C]O2[18O]+ 2.667e-021 2.447e-021 -20.574 -20.611 -0.037 CaH[14C][18O]O2+ 2.667e-021 2.447e-021 -20.574 -20.611 -0.037 CaH[14C]O[18O]O+ 2.667e-021 2.447e-021 -20.574 -20.611 -0.037 Ca[14C]O2[18O] 4.386e-022 4.393e-022 -21.358 -21.357 0.001 H[14C]O[18O]2- 2.519e-022 2.305e-022 -21.599 -21.637 -0.039 H[14C][18O]2O- 2.519e-022 2.305e-022 -21.599 -21.637 -0.039 H[14C][18O]O[18O]- 2.519e-022 2.305e-022 -21.599 -21.637 -0.039 [14C]O2[18O]-2 2.248e-022 1.575e-022 -21.648 -21.803 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.480 -68.480 0.001 [18O]2 0.000e+000 0.000e+000 -71.482 -71.481 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -17.71 -20.57 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.78 -22.28 -1.50 [14C][18O]2 [14C]H4(g) -29.63 -32.49 -2.86 [14C]H4 [14C]O2(g) -15.41 -16.88 -1.47 [14C]O2 [14C]O[18O](g) -17.79 -19.58 -1.79 [14C]O[18O] [18O]2(g) -69.19 -71.48 -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) -21.94 -13.79 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -16.09 -8.39 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -13.88 -5.69 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -18.78 -11.09 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -15.75 -18.61 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.00 -13.15 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -63.19 -66.08 -2.89 O2 O[18O](g) -65.89 -68.78 -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. Irreversible reaction defined in simulation 61. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.6114 permil R(14C) 1.23599e-014 1.0511 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 -8.7559 permil R(14C) CO2(aq) 1.21835e-014 1.0361 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 -0.13223 permil R(14C) HCO3- 1.23964e-014 1.0542 pmc R(18O) CO3-2 1.99519e-003 -4.9902 permil R(13C) CO3-2 1.11627e-002 -1.5671 permil R(14C) CO3-2 1.23608e-014 1.0512 pmc R(13C) CH4(aq) 1.10823e-002 -8.7559 permil R(14C) CH4(aq) 1.21835e-014 1.0361 pmc R(18O) Calcite 2.05264e-003 23.656 permil R(13C) Calcite 1.12009e-002 1.8482 permil R(14C) Calcite 1.24455e-014 1.0584 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.6602e-009 0 Alpha 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 7.3275e-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 [13C] 6.518e-005 6.499e-005 [14C] 7.218e-017 7.196e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.924 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 7.658e-020 CH4 7.658e-020 7.670e-020 -19.116 -19.115 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.056e-013 H2 5.281e-014 5.290e-014 -13.277 -13.277 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.829 -65.829 0.001 O[18O] 0.000e+000 0.000e+000 -68.228 -68.228 0.001 [13C](-4) 8.487e-022 [13C]H4 8.487e-022 8.501e-022 -21.071 -21.071 0.001 [13C](4) 6.518e-005 H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.883 -0.154 [14C](-4) 9.330e-034 [14C]H4 9.330e-034 9.345e-034 -33.030 -33.029 0.001 [14C](4) 7.218e-017 H[14C]O3- 5.830e-017 5.334e-017 -16.234 -16.273 -0.039 [14C]O2 1.214e-017 1.216e-017 -16.916 -16.915 0.001 CaH[14C]O3+ 1.231e-018 1.130e-018 -17.910 -17.947 -0.037 H[14C][18O]O2- 1.163e-019 1.064e-019 -18.934 -18.973 -0.039 H[14C]O[18O]O- 1.163e-019 1.064e-019 -18.934 -18.973 -0.039 H[14C]O2[18O]- 1.163e-019 1.064e-019 -18.934 -18.973 -0.039 Ca[14C]O3 6.750e-020 6.761e-020 -19.171 -19.170 0.001 [14C]O[18O] 5.047e-020 5.055e-020 -19.297 -19.296 0.001 [14C]O3-2 3.459e-020 2.425e-020 -19.461 -19.615 -0.154 CaH[14C]O2[18O]+ 2.457e-021 2.254e-021 -20.610 -20.647 -0.037 CaH[14C][18O]O2+ 2.457e-021 2.254e-021 -20.610 -20.647 -0.037 CaH[14C]O[18O]O+ 2.457e-021 2.254e-021 -20.610 -20.647 -0.037 Ca[14C]O2[18O] 4.040e-022 4.047e-022 -21.394 -21.393 0.001 H[14C][18O]2O- 2.321e-022 2.123e-022 -21.634 -21.673 -0.039 H[14C][18O]O[18O]- 2.321e-022 2.123e-022 -21.634 -21.673 -0.039 H[14C]O[18O]2- 2.321e-022 2.123e-022 -21.634 -21.673 -0.039 [14C]O2[18O]-2 2.071e-022 1.451e-022 -21.684 -21.838 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.228 -68.228 0.001 [18O]2 0.000e+000 0.000e+000 -71.229 -71.229 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -18.21 -21.07 -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) -20.81 -22.32 -1.50 [14C][18O]2 [14C]H4(g) -30.17 -33.03 -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) -68.94 -71.23 -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) -21.98 -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) -16.26 -19.12 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -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) -62.94 -65.83 -2.89 O2 O[18O](g) -65.64 -68.53 -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. Irreversible reaction defined in simulation 62. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 5.63e-018 5.63e-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 -1.5939 permil R(14C) 1.13862e-014 0.96831 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) 1.10825e-002 -8.7385 permil R(14C) CO2(aq) 1.12237e-014 0.95449 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 -0.11469 permil R(14C) HCO3- 1.14198e-014 0.97117 pmc R(18O) CO3-2 1.99519e-003 -4.9901 permil R(13C) CO3-2 1.11629e-002 -1.5496 permil R(14C) CO3-2 1.13871e-014 0.96838 pmc R(18O) Calcite 2.05264e-003 23.656 permil R(13C) Calcite 1.12011e-002 1.8657 permil R(14C) Calcite 1.14651e-014 0.97502 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2384e-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 -1.6593e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.518e-005 6.499e-005 [14C] 6.649e-017 6.630e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 10.813 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -121.014 -121.013 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.542e-039 H2 1.771e-039 1.774e-039 -38.752 -38.751 0.001 O(0) 2.646e-015 O2 1.318e-015 1.320e-015 -14.880 -14.880 0.001 O[18O] 5.258e-018 5.266e-018 -17.279 -17.279 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -122.969 -122.969 0.001 [13C](4) 6.518e-005 H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.598e-008 -7.338 -7.337 0.001 [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -134.964 -134.963 0.001 [14C](4) 6.649e-017 H[14C]O3- 5.370e-017 4.914e-017 -16.270 -16.309 -0.039 [14C]O2 1.118e-017 1.120e-017 -16.952 -16.951 0.001 CaH[14C]O3+ 1.134e-018 1.041e-018 -17.945 -17.983 -0.037 H[14C][18O]O2- 1.072e-019 9.804e-020 -18.970 -19.009 -0.039 H[14C]O[18O]O- 1.072e-019 9.804e-020 -18.970 -19.009 -0.039 H[14C]O2[18O]- 1.072e-019 9.804e-020 -18.970 -19.009 -0.039 Ca[14C]O3 6.218e-020 6.228e-020 -19.206 -19.206 0.001 [14C]O[18O] 4.649e-020 4.657e-020 -19.333 -19.332 0.001 [14C]O3-2 3.187e-020 2.234e-020 -19.497 -19.651 -0.154 CaH[14C]O2[18O]+ 2.263e-021 2.077e-021 -20.645 -20.683 -0.037 CaH[14C][18O]O2+ 2.263e-021 2.077e-021 -20.645 -20.683 -0.037 CaH[14C]O[18O]O+ 2.263e-021 2.077e-021 -20.645 -20.683 -0.037 Ca[14C]O2[18O] 3.722e-022 3.728e-022 -21.429 -21.429 0.001 H[14C][18O]O[18O]- 2.138e-022 1.956e-022 -21.670 -21.709 -0.039 H[14C]O[18O]2- 2.138e-022 1.956e-022 -21.670 -21.709 -0.039 H[14C][18O]2O- 2.138e-022 1.956e-022 -21.670 -21.709 -0.039 [14C]O2[18O]-2 1.908e-022 1.337e-022 -21.720 -21.874 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 5.268e-018 O[18O] 5.258e-018 5.266e-018 -17.279 -17.279 0.001 [18O]2 5.245e-021 5.254e-021 -20.280 -20.280 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -120.11 -122.97 -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) -20.85 -22.35 -1.50 [14C][18O]2 [14C]H4(g) -132.10 -134.96 -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) -17.99 -20.28 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -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) -118.15 -121.01 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -35.60 -38.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.99 -14.88 -2.89 O2 O[18O](g) -14.69 -17.58 -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. Irreversible reaction defined in simulation 63. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.5778 permil R(14C) 1.04892e-014 0.89203 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) 1.10827e-002 -8.7225 permil R(14C) CO2(aq) 1.03395e-014 0.8793 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 -0.098536 permil R(14C) HCO3- 1.05202e-014 0.89466 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 1.04901e-014 0.8921 pmc R(18O) Calcite 2.05264e-003 23.656 permil R(13C) Calcite 1.12012e-002 1.8819 permil R(14C) Calcite 1.05619e-014 0.89821 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -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 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 -1.7422e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.518e-005 6.499e-005 [14C] 6.125e-017 6.107e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 10.863 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 47 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -121.416 -121.416 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.809e-039 H2 1.405e-039 1.407e-039 -38.852 -38.852 0.001 O(0) 4.204e-015 O2 2.094e-015 2.097e-015 -14.679 -14.678 0.001 O[18O] 8.355e-018 8.369e-018 -17.078 -17.077 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -123.372 -123.371 0.001 [13C](4) 6.518e-005 H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.598e-008 -7.338 -7.337 0.001 [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.402 -135.401 0.001 [14C](4) 6.125e-017 H[14C]O3- 4.947e-017 4.527e-017 -16.306 -16.344 -0.039 [14C]O2 1.030e-017 1.032e-017 -16.987 -16.986 0.001 CaH[14C]O3+ 1.045e-018 9.588e-019 -17.981 -18.018 -0.037 H[14C][18O]O2- 9.871e-020 9.032e-020 -19.006 -19.044 -0.039 H[14C]O[18O]O- 9.871e-020 9.032e-020 -19.006 -19.044 -0.039 H[14C]O2[18O]- 9.871e-020 9.032e-020 -19.006 -19.044 -0.039 Ca[14C]O3 5.728e-020 5.737e-020 -19.242 -19.241 0.001 [14C]O[18O] 4.283e-020 4.290e-020 -19.368 -19.368 0.001 [14C]O3-2 2.936e-020 2.058e-020 -19.532 -19.687 -0.154 CaH[14C]O2[18O]+ 2.085e-021 1.913e-021 -20.681 -20.718 -0.037 CaH[14C][18O]O2+ 2.085e-021 1.913e-021 -20.681 -20.718 -0.037 CaH[14C]O[18O]O+ 2.085e-021 1.913e-021 -20.681 -20.718 -0.037 Ca[14C]O2[18O] 3.429e-022 3.434e-022 -21.465 -21.464 0.001 H[14C]O[18O]2- 1.969e-022 1.802e-022 -21.706 -21.744 -0.039 H[14C][18O]2O- 1.969e-022 1.802e-022 -21.706 -21.744 -0.039 H[14C][18O]O[18O]- 1.969e-022 1.802e-022 -21.706 -21.744 -0.039 [14C]O2[18O]-2 1.757e-022 1.232e-022 -21.755 -21.909 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 8.372e-018 O[18O] 8.355e-018 8.369e-018 -17.078 -17.077 0.001 [18O]2 8.335e-021 8.349e-021 -20.079 -20.078 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -120.51 -123.37 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.88 -22.39 -1.50 [14C][18O]2 [14C]H4(g) -132.54 -135.40 -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) -17.79 -20.08 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -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) -118.56 -121.42 -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) -35.70 -38.85 -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) -11.79 -14.68 -2.89 O2 O[18O](g) -14.49 -17.38 -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. Irreversible reaction defined in simulation 64. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 9.56e-015 Ca[14C]O2[18O](s) 2.94e-020 2.94e-020 5.89e-017 Ca[14C]O[18O]2(s) 6.04e-023 6.04e-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 -1.5629 permil R(14C) 9.66293e-015 0.82176 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) 9.52503e-015 0.81003 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 -0.083647 permil R(14C) HCO3- 9.69149e-015 0.82418 pmc R(18O) CO3-2 1.99519e-003 -4.9898 permil R(13C) CO3-2 1.11632e-002 -1.5186 permil R(14C) CO3-2 9.66369e-015 0.82182 pmc R(13C) CH4(aq) 1.10828e-002 -8.7078 permil R(14C) CH4(aq) 9.52503e-015 0.81003 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.12014e-002 1.8968 permil R(14C) Calcite 9.72991e-015 0.82745 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.6763e-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 13C CH4(aq)/CO2(aq) 1 5.107e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-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 [13C] 6.518e-005 6.499e-005 [14C] 5.643e-017 5.626e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.566 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 46 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.038e-022 CH4 1.038e-022 1.040e-022 -21.984 -21.983 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.027e-014 H2 1.013e-014 1.015e-014 -13.994 -13.994 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -64.395 -64.395 0.001 O[18O] 0.000e+000 0.000e+000 -66.794 -66.794 0.001 [13C](-4) 1.151e-024 [13C]H4 1.151e-024 1.153e-024 -23.939 -23.938 0.001 [13C](4) 6.518e-005 H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.598e-008 -7.338 -7.337 0.001 [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 9.889e-037 [14C]H4 9.889e-037 9.905e-037 -36.005 -36.004 0.001 [14C](4) 5.643e-017 H[14C]O3- 4.558e-017 4.170e-017 -16.341 -16.380 -0.039 [14C]O2 9.488e-018 9.504e-018 -17.023 -17.022 0.001 CaH[14C]O3+ 9.628e-019 8.833e-019 -18.016 -18.054 -0.037 H[14C][18O]O2- 9.093e-020 8.320e-020 -19.041 -19.080 -0.039 H[14C]O[18O]O- 9.093e-020 8.320e-020 -19.041 -19.080 -0.039 H[14C]O2[18O]- 9.093e-020 8.320e-020 -19.041 -19.080 -0.039 Ca[14C]O3 5.277e-020 5.286e-020 -19.278 -19.277 0.001 [14C]O[18O] 3.945e-020 3.952e-020 -19.404 -19.403 0.001 [14C]O3-2 2.705e-020 1.896e-020 -19.568 -19.722 -0.154 CaH[14C]O2[18O]+ 1.921e-021 1.762e-021 -20.716 -20.754 -0.037 CaH[14C][18O]O2+ 1.921e-021 1.762e-021 -20.716 -20.754 -0.037 CaH[14C]O[18O]O+ 1.921e-021 1.762e-021 -20.716 -20.754 -0.037 Ca[14C]O2[18O] 3.158e-022 3.164e-022 -21.501 -21.500 0.001 H[14C][18O]2O- 1.814e-022 1.660e-022 -21.741 -21.780 -0.039 H[14C][18O]O[18O]- 1.814e-022 1.660e-022 -21.741 -21.780 -0.039 H[14C]O[18O]2- 1.814e-022 1.660e-022 -21.741 -21.780 -0.039 [14C]O2[18O]-2 1.619e-022 1.135e-022 -21.791 -21.945 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -66.794 -66.794 0.001 [18O]2 0.000e+000 0.000e+000 -69.795 -69.795 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -21.08 -23.94 -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) -20.92 -22.42 -1.50 [14C][18O]2 [14C]H4(g) -33.14 -36.00 -2.86 [14C]H4 [14C]O2(g) -15.55 -17.02 -1.47 [14C]O2 [14C]O[18O](g) -17.93 -19.72 -1.79 [14C]O[18O] [18O]2(g) -67.50 -69.79 -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) -22.08 -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) -19.12 -21.98 -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) -10.84 -13.99 -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) -61.50 -64.39 -2.89 O2 O[18O](g) -64.20 -67.09 -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. Irreversible reaction defined in simulation 65. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 4.40e-018 4.40e-018 8.81e-015 Ca[14C]O2[18O](s) 2.71e-020 2.71e-020 5.42e-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 -1.5492 permil R(14C) 8.90172e-015 0.75702 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) 8.77468e-015 0.74622 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 -0.069928 permil R(14C) HCO3- 8.92803e-015 0.75926 pmc R(18O) CO3-2 1.99519e-003 -4.9897 permil R(13C) CO3-2 1.11634e-002 -1.5049 permil R(14C) CO3-2 8.90242e-015 0.75708 pmc R(13C) CH4(aq) 1.10830e-002 -8.6942 permil R(14C) CH4(aq) 8.77468e-015 0.74622 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.12016e-002 1.9106 permil R(14C) Calcite 8.96343e-015 0.76227 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.7226e-009 0 Alpha 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 -7.5495e-012 0 Alpha 14C CH4(aq)/CO2(aq) 1 -7.3275e-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 [13C] 6.519e-005 6.499e-005 [14C] 5.198e-017 5.183e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.666 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 6.577e-022 CH4 6.577e-022 6.588e-022 -21.182 -21.181 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.215e-014 H2 1.608e-014 1.610e-014 -13.794 -13.793 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -64.796 -64.796 0.001 O[18O] 0.000e+000 0.000e+000 -67.195 -67.195 0.001 [13C](-4) 7.289e-024 [13C]H4 7.289e-024 7.301e-024 -23.137 -23.137 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.598e-008 -7.338 -7.337 0.001 [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 5.771e-036 [14C]H4 5.771e-036 5.780e-036 -35.239 -35.238 0.001 [14C](4) 5.198e-017 H[14C]O3- 4.199e-017 3.842e-017 -16.377 -16.415 -0.039 [14C]O2 8.741e-018 8.755e-018 -17.058 -17.058 0.001 CaH[14C]O3+ 8.869e-019 8.137e-019 -18.052 -18.090 -0.037 H[14C][18O]O2- 8.377e-020 7.665e-020 -19.077 -19.115 -0.039 H[14C]O[18O]O- 8.377e-020 7.665e-020 -19.077 -19.115 -0.039 H[14C]O2[18O]- 8.377e-020 7.665e-020 -19.077 -19.115 -0.039 Ca[14C]O3 4.861e-020 4.869e-020 -19.313 -19.313 0.001 [14C]O[18O] 3.635e-020 3.641e-020 -19.440 -19.439 0.001 [14C]O3-2 2.492e-020 1.746e-020 -19.604 -19.758 -0.154 CaH[14C]O2[18O]+ 1.770e-021 1.623e-021 -20.752 -20.790 -0.037 CaH[14C][18O]O2+ 1.770e-021 1.623e-021 -20.752 -20.790 -0.037 CaH[14C]O[18O]O+ 1.770e-021 1.623e-021 -20.752 -20.790 -0.037 Ca[14C]O2[18O] 2.910e-022 2.914e-022 -21.536 -21.535 0.001 H[14C][18O]O[18O]- 1.671e-022 1.529e-022 -21.777 -21.816 -0.039 H[14C]O[18O]2- 1.671e-022 1.529e-022 -21.777 -21.816 -0.039 H[14C][18O]2O- 1.671e-022 1.529e-022 -21.777 -21.816 -0.039 [14C]O2[18O]-2 1.491e-022 1.045e-022 -21.826 -21.981 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.195 -67.195 0.001 [18O]2 0.000e+000 0.000e+000 -70.196 -70.196 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -20.28 -23.14 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.95 -22.46 -1.50 [14C][18O]2 [14C]H4(g) -32.38 -35.24 -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) -67.91 -70.20 -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) -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) -14.06 -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) -18.32 -21.18 -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) -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) -61.90 -64.80 -2.89 O2 O[18O](g) -64.60 -67.50 -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. Irreversible reaction defined in simulation 66. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.5366 permil R(14C) 8.20048e-015 0.69739 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 -8.6816 permil R(14C) CO2(aq) 8.08345e-015 0.68743 pmc R(18O) CO2(aq) 2.07916e-003 36.884 permil R(18O) HCO3- 1.99519e-003 -4.9896 permil R(13C) HCO3- 1.11796e-002 -0.057286 permil R(14C) HCO3- 8.22471e-015 0.69945 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 8.20112e-015 0.69744 pmc R(13C) CH4(aq) 1.10831e-002 -8.6816 permil R(14C) CH4(aq) 8.08345e-015 0.68743 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.12017e-002 1.9233 permil R(14C) Calcite 8.25732e-015 0.70222 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.5924e-009 0 Alpha 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 2.6645e-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 [13C] 6.519e-005 6.500e-005 [14C] 4.789e-017 4.775e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.550 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 7.809e-023 CH4 7.809e-023 7.822e-023 -22.107 -22.107 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.887e-014 H2 9.437e-015 9.453e-015 -14.025 -14.024 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -64.334 -64.333 0.001 O[18O] 0.000e+000 0.000e+000 -66.733 -66.732 0.001 [13C](-4) 8.655e-025 [13C]H4 8.655e-025 8.669e-025 -24.063 -24.062 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.257e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.598e-008 -7.338 -7.337 0.001 [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 6.312e-037 [14C]H4 6.312e-037 6.323e-037 -36.200 -36.199 0.001 [14C](4) 4.789e-017 H[14C]O3- 3.868e-017 3.539e-017 -16.413 -16.451 -0.039 [14C]O2 8.052e-018 8.065e-018 -17.094 -17.093 0.001 CaH[14C]O3+ 8.171e-019 7.496e-019 -18.088 -18.125 -0.037 H[14C][18O]O2- 7.717e-020 7.061e-020 -19.113 -19.151 -0.039 H[14C]O[18O]O- 7.717e-020 7.061e-020 -19.113 -19.151 -0.039 H[14C]O2[18O]- 7.717e-020 7.061e-020 -19.113 -19.151 -0.039 Ca[14C]O3 4.478e-020 4.486e-020 -19.349 -19.348 0.001 [14C]O[18O] 3.348e-020 3.354e-020 -19.475 -19.474 0.001 [14C]O3-2 2.295e-020 1.609e-020 -19.639 -19.794 -0.154 CaH[14C]O2[18O]+ 1.630e-021 1.496e-021 -20.788 -20.825 -0.037 CaH[14C][18O]O2+ 1.630e-021 1.496e-021 -20.788 -20.825 -0.037 CaH[14C]O[18O]O+ 1.630e-021 1.496e-021 -20.788 -20.825 -0.037 Ca[14C]O2[18O] 2.680e-022 2.685e-022 -21.572 -21.571 0.001 H[14C]O[18O]2- 1.540e-022 1.409e-022 -21.813 -21.851 -0.039 H[14C][18O]2O- 1.540e-022 1.409e-022 -21.813 -21.851 -0.039 H[14C][18O]O[18O]- 1.540e-022 1.409e-022 -21.813 -21.851 -0.039 [14C]O2[18O]-2 1.374e-022 9.629e-023 -21.862 -22.016 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -66.733 -66.732 0.001 [18O]2 0.000e+000 0.000e+000 -69.734 -69.733 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -21.20 -24.06 -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) -20.99 -22.49 -1.50 [14C][18O]2 [14C]H4(g) -33.34 -36.20 -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) -67.44 -69.73 -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) -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) -19.25 -22.11 -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) -10.87 -14.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -61.44 -64.33 -2.89 O2 O[18O](g) -64.14 -67.03 -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. Irreversible reaction defined in simulation 67. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 4.60e-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 -1.525 permil R(14C) 7.55448e-015 0.64245 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(18O) O2(aq) 1.99520e-003 -4.9894 permil R(13C) CO2(aq) 1.10833e-002 -8.6701 permil R(14C) CO2(aq) 7.44666e-015 0.63328 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 -0.045636 permil R(14C) HCO3- 7.57680e-015 0.64435 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 7.55507e-015 0.6425 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.12018e-002 1.9349 permil R(14C) Calcite 7.60684e-015 0.6469 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2382e-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 -1.4907e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 4.411e-017 4.399e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.043 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 34 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.851 -122.850 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.230e-039 H2 6.150e-040 6.160e-040 -39.211 -39.210 0.001 O(0) 2.193e-014 O2 1.092e-014 1.094e-014 -13.962 -13.961 0.001 O[18O] 4.358e-017 4.365e-017 -16.361 -16.360 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.807 -124.806 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.598e-008 -7.338 -7.337 0.001 [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.979 -136.979 0.001 [14C](4) 4.411e-017 H[14C]O3- 3.563e-017 3.260e-017 -16.448 -16.487 -0.039 [14C]O2 7.418e-018 7.430e-018 -17.130 -17.129 0.001 CaH[14C]O3+ 7.527e-019 6.906e-019 -18.123 -18.161 -0.037 H[14C][18O]O2- 7.109e-020 6.505e-020 -19.148 -19.187 -0.039 H[14C]O[18O]O- 7.109e-020 6.505e-020 -19.148 -19.187 -0.039 H[14C]O2[18O]- 7.109e-020 6.505e-020 -19.148 -19.187 -0.039 Ca[14C]O3 4.125e-020 4.132e-020 -19.385 -19.384 0.001 [14C]O[18O] 3.085e-020 3.090e-020 -19.511 -19.510 0.001 [14C]O3-2 2.114e-020 1.482e-020 -19.675 -19.829 -0.154 CaH[14C]O2[18O]+ 1.502e-021 1.378e-021 -20.823 -20.861 -0.037 CaH[14C][18O]O2+ 1.502e-021 1.378e-021 -20.823 -20.861 -0.037 CaH[14C]O[18O]O+ 1.502e-021 1.378e-021 -20.823 -20.861 -0.037 Ca[14C]O2[18O] 2.469e-022 2.473e-022 -21.607 -21.607 0.001 H[14C][18O]2O- 1.418e-022 1.298e-022 -21.848 -21.887 -0.039 H[14C][18O]O[18O]- 1.418e-022 1.298e-022 -21.848 -21.887 -0.039 H[14C]O[18O]2- 1.418e-022 1.298e-022 -21.848 -21.887 -0.039 [14C]O2[18O]-2 1.266e-022 8.871e-023 -21.898 -22.052 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 4.367e-017 O[18O] 4.358e-017 4.365e-017 -16.361 -16.360 0.001 [18O]2 4.348e-020 4.355e-020 -19.362 -19.361 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -121.95 -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) -21.03 -22.53 -1.50 [14C][18O]2 [14C]H4(g) -134.12 -136.98 -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) -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) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -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 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. Irreversible reaction defined in simulation 68. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.5143 permil R(14C) 6.95936e-015 0.59184 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 -8.6594 permil R(14C) CO2(aq) 6.86004e-015 0.58339 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 -0.034902 permil R(14C) HCO3- 6.97992e-015 0.59359 pmc R(18O) CO3-2 1.99520e-003 -4.9893 permil R(13C) CO3-2 1.11638e-002 -1.4699 permil R(14C) CO3-2 6.95991e-015 0.59189 pmc R(13C) CH4(aq) 1.10834e-002 -8.6594 permil R(14C) CH4(aq) 6.86004e-015 0.58339 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.12020e-002 1.9457 permil R(14C) Calcite 7.00760e-015 0.59594 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.6165e-009 0 Alpha 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 -1.7208e-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 [13C] 6.519e-005 6.500e-005 [14C] 4.064e-017 4.052e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.550 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 47 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 7.737e-023 CH4 7.737e-023 7.750e-023 -22.111 -22.111 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.883e-014 H2 9.415e-015 9.431e-015 -14.026 -14.025 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -64.332 -64.331 0.001 O[18O] 0.000e+000 0.000e+000 -66.731 -66.730 0.001 [13C](-4) 8.575e-025 [13C]H4 8.575e-025 8.589e-025 -24.067 -24.066 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.598e-008 -7.338 -7.337 0.001 [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 5.308e-037 [14C]H4 5.308e-037 5.316e-037 -36.275 -36.274 0.001 [14C](4) 4.064e-017 H[14C]O3- 3.282e-017 3.003e-017 -16.484 -16.522 -0.039 [14C]O2 6.833e-018 6.845e-018 -17.165 -17.165 0.001 CaH[14C]O3+ 6.934e-019 6.362e-019 -18.159 -18.196 -0.037 H[14C][18O]O2- 6.549e-020 5.992e-020 -19.184 -19.222 -0.039 H[14C]O[18O]O- 6.549e-020 5.992e-020 -19.184 -19.222 -0.039 H[14C]O2[18O]- 6.549e-020 5.992e-020 -19.184 -19.222 -0.039 Ca[14C]O3 3.800e-020 3.807e-020 -19.420 -19.419 0.001 [14C]O[18O] 2.842e-020 2.846e-020 -19.546 -19.546 0.001 [14C]O3-2 1.948e-020 1.365e-020 -19.710 -19.865 -0.154 CaH[14C]O2[18O]+ 1.383e-021 1.269e-021 -20.859 -20.896 -0.037 CaH[14C][18O]O2+ 1.383e-021 1.269e-021 -20.859 -20.896 -0.037 CaH[14C]O[18O]O+ 1.383e-021 1.269e-021 -20.859 -20.896 -0.037 Ca[14C]O2[18O] 2.275e-022 2.279e-022 -21.643 -21.642 0.001 H[14C][18O]O[18O]- 1.307e-022 1.196e-022 -21.884 -21.922 -0.039 H[14C]O[18O]2- 1.307e-022 1.196e-022 -21.884 -21.922 -0.039 H[14C][18O]2O- 1.307e-022 1.196e-022 -21.884 -21.922 -0.039 [14C]O2[18O]-2 1.166e-022 8.172e-023 -21.933 -22.088 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -66.731 -66.730 0.001 [18O]2 0.000e+000 0.000e+000 -69.732 -69.731 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -21.21 -24.07 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.06 -22.56 -1.50 [14C][18O]2 [14C]H4(g) -33.41 -36.27 -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) -67.44 -69.73 -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) -22.23 -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) -19.25 -22.11 -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) -10.88 -14.03 -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) -61.44 -64.33 -2.89 O2 O[18O](g) -64.14 -67.03 -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. Irreversible reaction defined in simulation 69. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 6.34e-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 -1.5044 permil R(14C) 6.41113e-015 0.54522 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 -8.6496 permil R(14C) CO2(aq) 6.31963e-015 0.53744 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 -0.02501 permil R(14C) HCO3- 6.43007e-015 0.54683 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 6.41163e-015 0.54526 pmc R(13C) CH4(aq) 1.10835e-002 -8.6496 permil R(14C) CH4(aq) 6.31963e-015 0.53744 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.12021e-002 1.9556 permil R(14C) Calcite 6.45557e-015 0.549 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.7796e-009 0 Alpha 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 5.3291e-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 [13C] 6.519e-005 6.500e-005 [14C] 3.744e-017 3.733e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.769 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.483e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 4.345e-021 CH4 4.345e-021 4.352e-021 -20.362 -20.361 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.155e-014 H2 2.578e-014 2.582e-014 -13.589 -13.588 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.206 -65.206 0.001 O[18O] 0.000e+000 0.000e+000 -67.605 -67.605 0.001 [13C](-4) 4.816e-023 [13C]H4 4.816e-023 4.824e-023 -22.317 -22.317 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.598e-008 -7.338 -7.337 0.001 [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 2.746e-035 [14C]H4 2.746e-035 2.751e-035 -34.561 -34.561 0.001 [14C](4) 3.744e-017 H[14C]O3- 3.024e-017 2.767e-017 -16.519 -16.558 -0.039 [14C]O2 6.295e-018 6.305e-018 -17.201 -17.200 0.001 CaH[14C]O3+ 6.388e-019 5.860e-019 -18.195 -18.232 -0.037 H[14C][18O]O2- 6.033e-020 5.520e-020 -19.219 -19.258 -0.039 H[14C]O[18O]O- 6.033e-020 5.520e-020 -19.219 -19.258 -0.039 H[14C]O2[18O]- 6.033e-020 5.520e-020 -19.219 -19.258 -0.039 Ca[14C]O3 3.501e-020 3.507e-020 -19.456 -19.455 0.001 [14C]O[18O] 2.618e-020 2.622e-020 -19.582 -19.581 0.001 [14C]O3-2 1.794e-020 1.258e-020 -19.746 -19.900 -0.154 CaH[14C]O2[18O]+ 1.274e-021 1.169e-021 -20.895 -20.932 -0.037 CaH[14C][18O]O2+ 1.274e-021 1.169e-021 -20.895 -20.932 -0.037 CaH[14C]O[18O]O+ 1.274e-021 1.169e-021 -20.895 -20.932 -0.037 Ca[14C]O2[18O] 2.096e-022 2.099e-022 -21.679 -21.678 0.001 H[14C]O[18O]2- 1.204e-022 1.101e-022 -21.919 -21.958 -0.039 H[14C][18O]2O- 1.204e-022 1.101e-022 -21.919 -21.958 -0.039 H[14C][18O]O[18O]- 1.204e-022 1.101e-022 -21.919 -21.958 -0.039 [14C]O2[18O]-2 1.074e-022 7.528e-023 -21.969 -22.123 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.605 -67.605 0.001 [18O]2 0.000e+000 0.000e+000 -70.606 -70.606 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -19.46 -22.32 -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) -21.10 -22.60 -1.50 [14C][18O]2 [14C]H4(g) -31.70 -34.56 -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) -68.32 -70.61 -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) -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) -17.50 -20.36 -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) -10.44 -13.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.31 -65.21 -2.89 O2 O[18O](g) -65.01 -67.91 -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. Irreversible reaction defined in simulation 70. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 3.69e-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 -1.4953 permil R(14C) 5.90608e-015 0.50227 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) 5.82180e-015 0.4951 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 -0.015895 permil R(14C) HCO3- 5.92353e-015 0.50375 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 5.90655e-015 0.50231 pmc R(13C) CH4(aq) 1.10836e-002 -8.6406 permil R(14C) CH4(aq) 5.82180e-015 0.4951 pmc R(18O) Calcite 2.05264e-003 23.657 permil R(13C) Calcite 1.12022e-002 1.9647 permil R(14C) Calcite 5.94702e-015 0.50575 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.7339e-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 -3.1086e-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 [13C] 6.519e-005 6.500e-005 [14C] 3.449e-017 3.439e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.717 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.487e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.677e-021 CH4 1.677e-021 1.680e-021 -20.775 -20.775 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 4.063e-014 H2 2.032e-014 2.035e-014 -13.692 -13.691 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.000 -64.999 0.001 O[18O] 0.000e+000 0.000e+000 -67.399 -67.398 0.001 [13C](-4) 1.859e-023 [13C]H4 1.859e-023 1.862e-023 -22.731 -22.730 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 9.765e-036 [14C]H4 9.765e-036 9.781e-036 -35.010 -35.010 0.001 [14C](4) 3.449e-017 H[14C]O3- 2.786e-017 2.549e-017 -16.555 -16.594 -0.039 [14C]O2 5.799e-018 5.809e-018 -17.237 -17.236 0.001 CaH[14C]O3+ 5.885e-019 5.399e-019 -18.230 -18.268 -0.037 H[14C][18O]O2- 5.558e-020 5.086e-020 -19.255 -19.294 -0.039 H[14C]O[18O]O- 5.558e-020 5.086e-020 -19.255 -19.294 -0.039 H[14C]O2[18O]- 5.558e-020 5.086e-020 -19.255 -19.294 -0.039 Ca[14C]O3 3.225e-020 3.231e-020 -19.491 -19.491 0.001 [14C]O[18O] 2.411e-020 2.415e-020 -19.618 -19.617 0.001 [14C]O3-2 1.653e-020 1.159e-020 -19.782 -19.936 -0.154 CaH[14C]O2[18O]+ 1.174e-021 1.077e-021 -20.930 -20.968 -0.037 CaH[14C][18O]O2+ 1.174e-021 1.077e-021 -20.930 -20.968 -0.037 CaH[14C]O[18O]O+ 1.174e-021 1.077e-021 -20.930 -20.968 -0.037 Ca[14C]O2[18O] 1.931e-022 1.934e-022 -21.714 -21.714 0.001 H[14C][18O]2O- 1.109e-022 1.015e-022 -21.955 -21.994 -0.039 H[14C][18O]O[18O]- 1.109e-022 1.015e-022 -21.955 -21.994 -0.039 H[14C]O[18O]2- 1.109e-022 1.015e-022 -21.955 -21.994 -0.039 [14C]O2[18O]-2 9.895e-023 6.935e-023 -22.005 -22.159 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.399 -67.398 0.001 [18O]2 0.000e+000 0.000e+000 -70.400 -70.399 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -19.87 -22.73 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.13 -22.64 -1.50 [14C][18O]2 [14C]H4(g) -32.15 -35.01 -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) -68.11 -70.40 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -17.91 -20.77 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.54 -13.69 -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) -62.11 -65.00 -2.89 O2 O[18O](g) -64.81 -67.70 -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. Irreversible reaction defined in simulation 71. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 5.38e-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 -1.4869 permil R(14C) 5.44082e-015 0.4627 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) 5.36318e-015 0.4561 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 -0.0074958 permil R(14C) HCO3- 5.45690e-015 0.46407 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 5.44125e-015 0.46274 pmc R(13C) CH4(aq) 1.10837e-002 -8.6323 permil R(14C) CH4(aq) 5.36318e-015 0.4561 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.12023e-002 1.9731 permil R(14C) Calcite 5.47854e-015 0.46591 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.6246e-009 0 Alpha 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 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 [13C] 6.519e-005 6.500e-005 [14C] 3.177e-017 3.168e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.643 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.487e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 4.280e-022 CH4 4.280e-022 4.287e-022 -21.369 -21.368 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.888e-014 H2 1.444e-014 1.446e-014 -13.840 -13.840 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -64.703 -64.702 0.001 O[18O] 0.000e+000 0.000e+000 -67.102 -67.101 0.001 [13C](-4) 4.744e-024 [13C]H4 4.744e-024 4.752e-024 -23.324 -23.323 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.124e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 2.296e-036 [14C]H4 2.296e-036 2.299e-036 -35.639 -35.638 0.001 [14C](4) 3.177e-017 H[14C]O3- 2.566e-017 2.348e-017 -16.591 -16.629 -0.039 [14C]O2 5.342e-018 5.351e-018 -17.272 -17.272 0.001 CaH[14C]O3+ 5.421e-019 4.973e-019 -18.266 -18.303 -0.037 H[14C][18O]O2- 5.120e-020 4.685e-020 -19.291 -19.329 -0.039 H[14C]O[18O]O- 5.120e-020 4.685e-020 -19.291 -19.329 -0.039 H[14C]O2[18O]- 5.120e-020 4.685e-020 -19.291 -19.329 -0.039 Ca[14C]O3 2.971e-020 2.976e-020 -19.527 -19.526 0.001 [14C]O[18O] 2.222e-020 2.225e-020 -19.653 -19.653 0.001 [14C]O3-2 1.523e-020 1.067e-020 -19.817 -19.972 -0.154 CaH[14C]O2[18O]+ 1.082e-021 9.923e-022 -20.966 -21.003 -0.037 CaH[14C][18O]O2+ 1.082e-021 9.923e-022 -20.966 -21.003 -0.037 CaH[14C]O[18O]O+ 1.082e-021 9.923e-022 -20.966 -21.003 -0.037 Ca[14C]O2[18O] 1.778e-022 1.781e-022 -21.750 -21.749 0.001 H[14C][18O]O[18O]- 1.022e-022 9.347e-023 -21.991 -22.029 -0.039 H[14C]O[18O]2- 1.022e-022 9.347e-023 -21.991 -22.029 -0.039 H[14C][18O]2O- 1.022e-022 9.347e-023 -21.991 -22.029 -0.039 [14C]O2[18O]-2 9.115e-023 6.389e-023 -22.040 -22.195 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.102 -67.101 0.001 [18O]2 0.000e+000 0.000e+000 -70.103 -70.102 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -20.46 -23.32 -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) -21.17 -22.67 -1.50 [14C][18O]2 [14C]H4(g) -32.78 -35.64 -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) -67.81 -70.10 -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) -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) -18.51 -21.37 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.69 -13.84 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -61.81 -64.70 -2.89 O2 O[18O](g) -64.51 -67.40 -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. Irreversible reaction defined in simulation 72. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 3.05e-017 Ca[14C]O[18O]2(s) 3.14e-023 3.13e-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 -1.4792 permil R(14C) 5.01222e-015 0.42625 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) 4.94069e-015 0.42017 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 0.00024387 permil R(14C) HCO3- 5.02703e-015 0.42751 pmc R(18O) CO3-2 1.99520e-003 -4.9887 permil R(13C) CO3-2 1.11642e-002 -1.4348 permil R(14C) CO3-2 5.01261e-015 0.42628 pmc R(13C) CH4(aq) 1.10838e-002 -8.6246 permil R(14C) CH4(aq) 4.94069e-015 0.42017 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.12023e-002 1.9809 permil R(14C) Calcite 5.04696e-015 0.4292 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.6296e-009 0 Alpha 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 -1.5321e-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 [13C] 6.519e-005 6.500e-005 [14C] 2.927e-017 2.918e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.819 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.487e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.105e-020 CH4 1.105e-020 1.107e-020 -19.956 -19.956 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 6.511e-014 H2 3.255e-014 3.261e-014 -13.487 -13.487 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.409 -65.408 0.001 O[18O] 0.000e+000 0.000e+000 -67.808 -67.807 0.001 [13C](-4) 1.225e-022 [13C]H4 1.225e-022 1.227e-022 -21.912 -21.911 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 5.462e-035 [14C]H4 5.462e-035 5.471e-035 -34.263 -34.262 0.001 [14C](4) 2.927e-017 H[14C]O3- 2.364e-017 2.163e-017 -16.626 -16.665 -0.039 [14C]O2 4.921e-018 4.930e-018 -17.308 -17.307 0.001 CaH[14C]O3+ 4.994e-019 4.582e-019 -18.302 -18.339 -0.037 H[14C][18O]O2- 4.717e-020 4.316e-020 -19.326 -19.365 -0.039 H[14C]O[18O]O- 4.717e-020 4.316e-020 -19.326 -19.365 -0.039 H[14C]O2[18O]- 4.717e-020 4.316e-020 -19.326 -19.365 -0.039 Ca[14C]O3 2.737e-020 2.742e-020 -19.563 -19.562 0.001 [14C]O[18O] 2.046e-020 2.050e-020 -19.689 -19.688 0.001 [14C]O3-2 1.403e-020 9.833e-021 -19.853 -20.007 -0.154 CaH[14C]O2[18O]+ 9.964e-022 9.141e-022 -21.002 -21.039 -0.037 CaH[14C][18O]O2+ 9.964e-022 9.141e-022 -21.002 -21.039 -0.037 CaH[14C]O[18O]O+ 9.964e-022 9.141e-022 -21.002 -21.039 -0.037 Ca[14C]O2[18O] 1.638e-022 1.641e-022 -21.786 -21.785 0.001 H[14C]O[18O]2- 9.411e-023 8.611e-023 -22.026 -22.065 -0.039 H[14C][18O]2O- 9.411e-023 8.611e-023 -22.026 -22.065 -0.039 H[14C][18O]O[18O]- 9.411e-023 8.611e-023 -22.026 -22.065 -0.039 [14C]O2[18O]-2 8.397e-023 5.886e-023 -22.076 -22.230 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.808 -67.807 0.001 [18O]2 0.000e+000 0.000e+000 -70.809 -70.808 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -19.05 -21.91 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.20 -22.71 -1.50 [14C][18O]2 [14C]H4(g) -31.40 -34.26 -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) -68.52 -70.81 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -16.52 -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) -17.10 -19.96 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.34 -13.49 -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) -62.52 -65.41 -2.89 O2 O[18O](g) -65.22 -68.11 -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. Irreversible reaction defined in simulation 73. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 2.28e-018 2.28e-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 -1.472 permil R(14C) 4.61737e-015 0.39267 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 -8.6175 permil R(14C) CO2(aq) 4.55148e-015 0.38707 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 0.0073758 permil R(14C) HCO3- 4.63101e-015 0.39383 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 4.61773e-015 0.3927 pmc R(13C) CH4(aq) 1.10839e-002 -8.6175 permil R(14C) CH4(aq) 4.55148e-015 0.38707 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.12024e-002 1.988 permil R(14C) Calcite 4.64938e-015 0.39539 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C 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 -1.6044e-009 0 Alpha 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 -3.1086e-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 [13C] 6.519e-005 6.500e-005 [14C] 2.696e-017 2.688e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.505 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.487e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 40 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 3.362e-023 CH4 3.362e-023 3.367e-023 -22.473 -22.473 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.529e-014 H2 7.644e-015 7.657e-015 -14.117 -14.116 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -64.151 -64.150 0.001 O[18O] 0.000e+000 0.000e+000 -66.550 -66.549 0.001 [13C](-4) 3.726e-025 [13C]H4 3.726e-025 3.732e-025 -24.429 -24.428 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 1.530e-037 [14C]H4 1.530e-037 1.533e-037 -36.815 -36.815 0.001 [14C](4) 2.696e-017 H[14C]O3- 2.178e-017 1.993e-017 -16.662 -16.701 -0.039 [14C]O2 4.534e-018 4.541e-018 -17.344 -17.343 0.001 CaH[14C]O3+ 4.601e-019 4.221e-019 -18.337 -18.375 -0.037 H[14C][18O]O2- 4.345e-020 3.976e-020 -19.362 -19.401 -0.039 H[14C]O[18O]O- 4.345e-020 3.976e-020 -19.362 -19.401 -0.039 H[14C]O2[18O]- 4.345e-020 3.976e-020 -19.362 -19.401 -0.039 Ca[14C]O3 2.522e-020 2.526e-020 -19.598 -19.598 0.001 [14C]O[18O] 1.885e-020 1.888e-020 -19.725 -19.724 0.001 [14C]O3-2 1.292e-020 9.058e-021 -19.889 -20.043 -0.154 CaH[14C]O2[18O]+ 9.179e-022 8.421e-022 -21.037 -21.075 -0.037 CaH[14C][18O]O2+ 9.179e-022 8.421e-022 -21.037 -21.075 -0.037 CaH[14C]O[18O]O+ 9.179e-022 8.421e-022 -21.037 -21.075 -0.037 Ca[14C]O2[18O] 1.509e-022 1.512e-022 -21.821 -21.821 0.001 H[14C][18O]2O- 8.670e-023 7.933e-023 -22.062 -22.101 -0.039 H[14C][18O]O[18O]- 8.670e-023 7.933e-023 -22.062 -22.101 -0.039 H[14C]O[18O]2- 8.670e-023 7.933e-023 -22.062 -22.101 -0.039 [14C]O2[18O]-2 7.736e-023 5.422e-023 -22.112 -22.266 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -66.550 -66.549 0.001 [18O]2 0.000e+000 0.000e+000 -69.551 -69.550 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -21.57 -24.43 -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) -21.24 -22.74 -1.50 [14C][18O]2 [14C]H4(g) -33.95 -36.81 -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) -67.26 -69.55 -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) -22.40 -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) -19.61 -22.47 -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) -10.97 -14.12 -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) -61.26 -64.15 -2.89 O2 O[18O](g) -63.96 -66.85 -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. Irreversible reaction defined in simulation 74. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 2.10e-018 2.10e-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 -1.4655 permil R(14C) 4.25363e-015 0.36174 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(18O) O2(aq) 1.99520e-003 -4.9884 permil R(13C) CO2(aq) 1.10839e-002 -8.611 permil R(14C) CO2(aq) 4.19293e-015 0.35658 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 0.013948 permil R(14C) HCO3- 4.26620e-015 0.36281 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 4.25396e-015 0.36177 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.12025e-002 1.9946 permil R(14C) Calcite 4.28312e-015 0.36425 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2251e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -7.4385e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6411e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 2.484e-017 2.477e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.004 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.487e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.541 -122.540 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.471e-039 H2 7.354e-040 7.366e-040 -39.133 -39.133 0.001 O(0) 1.534e-014 O2 7.639e-015 7.652e-015 -14.117 -14.116 0.001 O[18O] 3.048e-017 3.053e-017 -16.516 -16.515 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.496 -124.495 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.918 -136.917 0.001 [14C](4) 2.484e-017 H[14C]O3- 2.006e-017 1.836e-017 -16.698 -16.736 -0.039 [14C]O2 4.177e-018 4.183e-018 -17.379 -17.378 0.001 CaH[14C]O3+ 4.238e-019 3.888e-019 -18.373 -18.410 -0.037 H[14C][18O]O2- 4.003e-020 3.663e-020 -19.398 -19.436 -0.039 H[14C]O[18O]O- 4.003e-020 3.663e-020 -19.398 -19.436 -0.039 H[14C]O2[18O]- 4.003e-020 3.663e-020 -19.398 -19.436 -0.039 Ca[14C]O3 2.323e-020 2.327e-020 -19.634 -19.633 0.001 [14C]O[18O] 1.737e-020 1.740e-020 -19.760 -19.760 0.001 [14C]O3-2 1.191e-020 8.345e-021 -19.924 -20.079 -0.154 CaH[14C]O2[18O]+ 8.456e-022 7.758e-022 -21.073 -21.110 -0.037 CaH[14C][18O]O2+ 8.456e-022 7.758e-022 -21.073 -21.110 -0.037 CaH[14C]O[18O]O+ 8.456e-022 7.758e-022 -21.073 -21.110 -0.037 Ca[14C]O2[18O] 1.390e-022 1.393e-022 -21.857 -21.856 0.001 H[14C][18O]O[18O]- 7.987e-023 7.308e-023 -22.098 -22.136 -0.039 H[14C]O[18O]2- 7.987e-023 7.308e-023 -22.098 -22.136 -0.039 H[14C][18O]2O- 7.987e-023 7.308e-023 -22.098 -22.136 -0.039 [14C]O2[18O]-2 7.126e-023 4.995e-023 -22.147 -22.301 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 3.054e-017 O[18O] 3.048e-017 3.053e-017 -16.516 -16.515 0.001 [18O]2 3.041e-020 3.046e-020 -19.517 -19.516 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -121.64 -124.50 -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) -21.27 -22.78 -1.50 [14C][18O]2 [14C]H4(g) -134.06 -136.92 -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) -17.23 -19.52 -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) -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) -119.68 -122.54 -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) -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) -11.22 -14.12 -2.89 O2 O[18O](g) -13.92 -16.82 -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. Irreversible reaction defined in simulation 75. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.4594 permil R(14C) 3.91855e-015 0.33324 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(18O) O2(aq) 1.99520e-003 -4.9883 permil R(13C) CO2(aq) 1.10840e-002 -8.605 permil R(14C) CO2(aq) 3.86262e-015 0.32849 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 0.020004 permil R(14C) HCO3- 3.93012e-015 0.33423 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 3.91885e-015 0.33327 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.12026e-002 2.0007 permil R(14C) Calcite 3.94571e-015 0.33555 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2478e-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 -1.7065e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 2.288e-017 2.282e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 10.810 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.487e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -120.988 -120.987 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.596e-039 H2 1.798e-039 1.801e-039 -38.745 -38.745 0.001 O(0) 2.567e-015 O2 1.278e-015 1.280e-015 -14.893 -14.893 0.001 O[18O] 5.100e-018 5.109e-018 -17.292 -17.292 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -122.943 -122.942 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.401 -135.400 0.001 [14C](4) 2.288e-017 H[14C]O3- 1.848e-017 1.691e-017 -16.733 -16.772 -0.039 [14C]O2 3.848e-018 3.854e-018 -17.415 -17.414 0.001 CaH[14C]O3+ 3.904e-019 3.582e-019 -18.408 -18.446 -0.037 H[14C][18O]O2- 3.688e-020 3.374e-020 -19.433 -19.472 -0.039 H[14C]O[18O]O- 3.688e-020 3.374e-020 -19.433 -19.472 -0.039 H[14C]O2[18O]- 3.688e-020 3.374e-020 -19.433 -19.472 -0.039 Ca[14C]O3 2.140e-020 2.143e-020 -19.670 -19.669 0.001 [14C]O[18O] 1.600e-020 1.603e-020 -19.796 -19.795 0.001 [14C]O3-2 1.097e-020 7.687e-021 -19.960 -20.114 -0.154 CaH[14C]O2[18O]+ 7.790e-022 7.147e-022 -21.108 -21.146 -0.037 CaH[14C][18O]O2+ 7.790e-022 7.147e-022 -21.108 -21.146 -0.037 CaH[14C]O[18O]O+ 7.790e-022 7.147e-022 -21.108 -21.146 -0.037 Ca[14C]O2[18O] 1.281e-022 1.283e-022 -21.893 -21.892 0.001 H[14C]O[18O]2- 7.358e-023 6.732e-023 -22.133 -22.172 -0.039 H[14C][18O]2O- 7.358e-023 6.732e-023 -22.133 -22.172 -0.039 H[14C][18O]O[18O]- 7.358e-023 6.732e-023 -22.133 -22.172 -0.039 [14C]O2[18O]-2 6.565e-023 4.601e-023 -22.183 -22.337 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 5.111e-018 O[18O] 5.100e-018 5.109e-018 -17.292 -17.292 0.001 [18O]2 5.088e-021 5.096e-021 -20.293 -20.293 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -120.08 -122.94 -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) -132.54 -135.40 -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) -18.00 -20.29 -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) -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) -118.13 -120.99 -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) -35.59 -38.74 -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) -12.00 -14.89 -2.89 O2 O[18O](g) -14.70 -17.59 -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. Irreversible reaction defined in simulation 76. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 1.54e-026 1.44e-026 3.09e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9867 permil R(13C) 1.11639e-002 -1.4539 permil R(14C) 3.60986e-015 0.30699 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(18O) O2(aq) 1.99520e-003 -4.9882 permil R(13C) CO2(aq) 1.10841e-002 -8.5995 permil R(14C) CO2(aq) 3.55834e-015 0.30261 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 0.025584 permil R(14C) HCO3- 3.62052e-015 0.3079 pmc R(18O) CO3-2 1.99520e-003 -4.9882 permil R(13C) CO3-2 1.11644e-002 -1.4095 permil R(14C) CO3-2 3.61014e-015 0.30701 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.12026e-002 2.0063 permil R(14C) Calcite 3.63488e-015 0.30912 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -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 -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 -1.6926e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles [13C] 6.519e-005 6.500e-005 [14C] 2.108e-017 2.102e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 10.914 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.487e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -121.823 -121.823 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.223e-039 H2 1.111e-039 1.113e-039 -38.954 -38.953 0.001 O(0) 6.716e-015 O2 3.345e-015 3.350e-015 -14.476 -14.475 0.001 O[18O] 1.335e-017 1.337e-017 -16.875 -16.874 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -123.779 -123.778 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.272 -136.271 0.001 [14C](4) 2.108e-017 H[14C]O3- 1.703e-017 1.558e-017 -16.769 -16.807 -0.039 [14C]O2 3.544e-018 3.550e-018 -17.450 -17.450 0.001 CaH[14C]O3+ 3.597e-019 3.300e-019 -18.444 -18.482 -0.037 H[14C][18O]O2- 3.397e-020 3.108e-020 -19.469 -19.507 -0.039 H[14C]O[18O]O- 3.397e-020 3.108e-020 -19.469 -19.507 -0.039 H[14C]O2[18O]- 3.397e-020 3.108e-020 -19.469 -19.507 -0.039 Ca[14C]O3 1.971e-020 1.975e-020 -19.705 -19.705 0.001 [14C]O[18O] 1.474e-020 1.476e-020 -19.832 -19.831 0.001 [14C]O3-2 1.010e-020 7.082e-021 -19.996 -20.150 -0.154 CaH[14C]O2[18O]+ 7.176e-022 6.584e-022 -21.144 -21.182 -0.037 CaH[14C][18O]O2+ 7.176e-022 6.584e-022 -21.144 -21.182 -0.037 CaH[14C]O[18O]O+ 7.176e-022 6.584e-022 -21.144 -21.182 -0.037 Ca[14C]O2[18O] 1.180e-022 1.182e-022 -21.928 -21.927 0.001 H[14C][18O]2O- 6.778e-023 6.202e-023 -22.169 -22.207 -0.039 H[14C][18O]O[18O]- 6.778e-023 6.202e-023 -22.169 -22.207 -0.039 H[14C]O[18O]2- 6.778e-023 6.202e-023 -22.169 -22.207 -0.039 [14C]O2[18O]-2 6.048e-023 4.239e-023 -22.218 -22.373 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 1.337e-017 O[18O] 1.335e-017 1.337e-017 -16.875 -16.874 0.001 [18O]2 1.331e-020 1.334e-020 -19.876 -19.875 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -120.92 -123.78 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.35 -22.85 -1.50 [14C][18O]2 [14C]H4(g) -133.41 -136.27 -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) -17.58 -19.87 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -22.51 -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) -118.96 -121.82 -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) -35.80 -38.95 -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) -11.58 -14.47 -2.89 O2 O[18O](g) -14.28 -17.17 -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. Irreversible reaction defined in simulation 77. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.4487 permil R(14C) 3.32549e-015 0.28281 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(18O) O2(aq) 1.99520e-003 -4.988 permil R(13C) CO2(aq) 1.10841e-002 -8.5944 permil R(14C) CO2(aq) 3.27803e-015 0.27877 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 0.030726 permil R(14C) HCO3- 3.33531e-015 0.28364 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 3.32575e-015 0.28283 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.12027e-002 2.0114 permil R(14C) Calcite 3.34854e-015 0.28477 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2795e-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 -1.7052e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 1.942e-017 1.936e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.011 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.487e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.601 -122.600 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.421e-039 H2 7.103e-040 7.115e-040 -39.149 -39.148 0.001 O(0) 1.644e-014 O2 8.189e-015 8.202e-015 -14.087 -14.086 0.001 O[18O] 3.268e-017 3.273e-017 -16.486 -16.485 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.556 -124.556 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.085 -137.085 0.001 [14C](4) 1.942e-017 H[14C]O3- 1.569e-017 1.435e-017 -16.805 -16.843 -0.039 [14C]O2 3.265e-018 3.271e-018 -17.486 -17.485 0.001 CaH[14C]O3+ 3.313e-019 3.040e-019 -18.480 -18.517 -0.037 H[14C][18O]O2- 3.129e-020 2.863e-020 -19.505 -19.543 -0.039 H[14C]O[18O]O- 3.129e-020 2.863e-020 -19.505 -19.543 -0.039 H[14C]O2[18O]- 3.129e-020 2.863e-020 -19.505 -19.543 -0.039 Ca[14C]O3 1.816e-020 1.819e-020 -19.741 -19.740 0.001 [14C]O[18O] 1.358e-020 1.360e-020 -19.867 -19.866 0.001 [14C]O3-2 9.308e-021 6.524e-021 -20.031 -20.185 -0.154 CaH[14C]O2[18O]+ 6.611e-022 6.065e-022 -21.180 -21.217 -0.037 CaH[14C][18O]O2+ 6.611e-022 6.065e-022 -21.180 -21.217 -0.037 CaH[14C]O[18O]O+ 6.611e-022 6.065e-022 -21.180 -21.217 -0.037 Ca[14C]O2[18O] 1.087e-022 1.089e-022 -21.964 -21.963 0.001 H[14C][18O]O[18O]- 6.244e-023 5.713e-023 -22.205 -22.243 -0.039 H[14C]O[18O]2- 6.244e-023 5.713e-023 -22.205 -22.243 -0.039 H[14C][18O]2O- 6.244e-023 5.713e-023 -22.205 -22.243 -0.039 [14C]O2[18O]-2 5.571e-023 3.905e-023 -22.254 -22.408 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 3.274e-017 O[18O] 3.268e-017 3.273e-017 -16.486 -16.485 0.001 [18O]2 3.260e-020 3.265e-020 -19.487 -19.486 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -121.70 -124.56 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.38 -22.89 -1.50 [14C][18O]2 [14C]H4(g) -134.22 -137.08 -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) -17.20 -19.49 -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) -22.55 -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) -119.74 -122.60 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.00 -39.15 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.19 -14.09 -2.89 O2 O[18O](g) -13.89 -16.79 -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. Irreversible reaction defined in simulation 78. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.444 permil R(14C) 3.06352e-015 0.26053 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(18O) O2(aq) 1.99520e-003 -4.9879 permil R(13C) CO2(aq) 1.10842e-002 -8.5897 permil R(14C) CO2(aq) 3.01980e-015 0.25681 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 0.035464 permil R(14C) HCO3- 3.07257e-015 0.2613 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 3.06376e-015 0.26055 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.12027e-002 2.0162 permil R(14C) Calcite 3.08475e-015 0.26233 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2551e-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 -1.648e-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 [13C] 6.519e-005 6.500e-005 [14C] 1.789e-017 1.784e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.035 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.486e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.793 -122.792 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.272e-039 H2 6.361e-040 6.372e-040 -39.196 -39.196 0.001 O(0) 2.050e-014 O2 1.021e-014 1.023e-014 -13.991 -13.990 0.001 O[18O] 4.074e-017 4.080e-017 -16.390 -16.389 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.748 -124.747 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.313 -137.312 0.001 [14C](4) 1.789e-017 H[14C]O3- 1.445e-017 1.322e-017 -16.840 -16.879 -0.039 [14C]O2 3.008e-018 3.013e-018 -17.522 -17.521 0.001 CaH[14C]O3+ 3.052e-019 2.800e-019 -18.515 -18.553 -0.037 H[14C][18O]O2- 2.883e-020 2.638e-020 -19.540 -19.579 -0.039 H[14C]O[18O]O- 2.883e-020 2.638e-020 -19.540 -19.579 -0.039 H[14C]O2[18O]- 2.883e-020 2.638e-020 -19.540 -19.579 -0.039 Ca[14C]O3 1.673e-020 1.676e-020 -19.777 -19.776 0.001 [14C]O[18O] 1.251e-020 1.253e-020 -19.903 -19.902 0.001 [14C]O3-2 8.575e-021 6.010e-021 -20.067 -20.221 -0.154 CaH[14C]O2[18O]+ 6.090e-022 5.587e-022 -21.215 -21.253 -0.037 CaH[14C][18O]O2+ 6.090e-022 5.587e-022 -21.215 -21.253 -0.037 CaH[14C]O[18O]O+ 6.090e-022 5.587e-022 -21.215 -21.253 -0.037 Ca[14C]O2[18O] 1.001e-022 1.003e-022 -21.999 -21.999 0.001 H[14C]O[18O]2- 5.752e-023 5.263e-023 -22.240 -22.279 -0.039 H[14C][18O]2O- 5.752e-023 5.263e-023 -22.240 -22.279 -0.039 H[14C][18O]O[18O]- 5.752e-023 5.263e-023 -22.240 -22.279 -0.039 [14C]O2[18O]-2 5.132e-023 3.597e-023 -22.290 -22.444 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 4.082e-017 O[18O] 4.074e-017 4.080e-017 -16.390 -16.389 0.001 [18O]2 4.064e-020 4.071e-020 -19.391 -19.390 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -121.89 -124.75 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.42 -22.92 -1.50 [14C][18O]2 [14C]H4(g) -134.45 -137.31 -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) -17.10 -19.39 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -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) -119.93 -122.79 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.05 -39.20 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.10 -13.99 -2.89 O2 O[18O](g) -13.80 -16.69 -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. Irreversible reaction defined in simulation 79. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.4396 permil R(14C) 2.82218e-015 0.24 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(18O) O2(aq) 1.99520e-003 -4.9878 permil R(13C) CO2(aq) 1.10842e-002 -8.5854 permil R(14C) CO2(aq) 2.78191e-015 0.23658 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 0.039831 permil R(14C) HCO3- 2.83052e-015 0.24071 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 2.82240e-015 0.24002 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.12028e-002 2.0206 permil R(14C) Calcite 2.84175e-015 0.24167 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -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 -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 -1.6974e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 1.648e-017 1.643e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.048 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.486e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.894 -122.893 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.200e-039 H2 6.001e-040 6.011e-040 -39.222 -39.221 0.001 O(0) 2.303e-014 O2 1.147e-014 1.149e-014 -13.940 -13.940 0.001 O[18O] 4.577e-017 4.585e-017 -16.339 -16.339 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.849 -124.848 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.449 -137.449 0.001 [14C](4) 1.648e-017 H[14C]O3- 1.331e-017 1.218e-017 -16.876 -16.914 -0.039 [14C]O2 2.771e-018 2.776e-018 -17.557 -17.557 0.001 CaH[14C]O3+ 2.812e-019 2.580e-019 -18.551 -18.588 -0.037 H[14C][18O]O2- 2.656e-020 2.430e-020 -19.576 -19.614 -0.039 H[14C]O[18O]O- 2.656e-020 2.430e-020 -19.576 -19.614 -0.039 H[14C]O2[18O]- 2.656e-020 2.430e-020 -19.576 -19.614 -0.039 Ca[14C]O3 1.541e-020 1.544e-020 -19.812 -19.811 0.001 [14C]O[18O] 1.152e-020 1.154e-020 -19.938 -19.938 0.001 [14C]O3-2 7.899e-021 5.537e-021 -20.102 -20.257 -0.154 CaH[14C]O2[18O]+ 5.610e-022 5.147e-022 -21.251 -21.288 -0.037 CaH[14C][18O]O2+ 5.610e-022 5.147e-022 -21.251 -21.288 -0.037 CaH[14C]O[18O]O+ 5.610e-022 5.147e-022 -21.251 -21.288 -0.037 Ca[14C]O2[18O] 9.225e-023 9.240e-023 -22.035 -22.034 0.001 H[14C][18O]2O- 5.299e-023 4.849e-023 -22.276 -22.314 -0.039 H[14C][18O]O[18O]- 5.299e-023 4.849e-023 -22.276 -22.314 -0.039 H[14C]O[18O]2- 5.299e-023 4.849e-023 -22.276 -22.314 -0.039 [14C]O2[18O]-2 4.728e-023 3.314e-023 -22.325 -22.480 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 4.586e-017 O[18O] 4.577e-017 4.585e-017 -16.339 -16.339 0.001 [18O]2 4.566e-020 4.574e-020 -19.340 -19.340 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -121.99 -124.85 -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) -21.45 -22.96 -1.50 [14C][18O]2 [14C]H4(g) -134.59 -137.45 -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) -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) -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) -120.03 -122.89 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.07 -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] ------------------ 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. Irreversible reaction defined in simulation 80. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 1.11641e-002 -1.4356 permil R(14C) 2.59986e-015 0.2211 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(18O) O2(aq) 1.99520e-003 -4.9876 permil R(13C) CO2(aq) 1.10843e-002 -8.5814 permil R(14C) CO2(aq) 2.56276e-015 0.21794 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 0.043854 permil R(14C) HCO3- 2.60754e-015 0.22175 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 2.60007e-015 0.22112 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.12028e-002 2.0246 permil R(14C) Calcite 2.61788e-015 0.22263 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2478e-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 -1.6502e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 1.518e-017 1.514e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.145 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.492e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.668 -123.667 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 7.687e-040 H2 3.843e-040 3.850e-040 -39.415 -39.415 0.001 O(0) 5.616e-014 O2 2.797e-014 2.802e-014 -13.553 -13.553 0.001 O[18O] 1.116e-016 1.118e-016 -15.952 -15.952 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.623 -125.623 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.259 -138.259 0.001 [14C](4) 1.518e-017 H[14C]O3- 1.226e-017 1.122e-017 -16.911 -16.950 -0.039 [14C]O2 2.553e-018 2.557e-018 -17.593 -17.592 0.001 CaH[14C]O3+ 2.590e-019 2.377e-019 -18.587 -18.624 -0.037 H[14C][18O]O2- 2.447e-020 2.239e-020 -19.611 -19.650 -0.039 H[14C]O[18O]O- 2.447e-020 2.239e-020 -19.611 -19.650 -0.039 H[14C]O2[18O]- 2.447e-020 2.239e-020 -19.611 -19.650 -0.039 Ca[14C]O3 1.420e-020 1.422e-020 -19.848 -19.847 0.001 [14C]O[18O] 1.062e-020 1.063e-020 -19.974 -19.973 0.001 [14C]O3-2 7.277e-021 5.100e-021 -20.138 -20.292 -0.154 CaH[14C]O2[18O]+ 5.168e-022 4.742e-022 -21.287 -21.324 -0.037 CaH[14C][18O]O2+ 5.168e-022 4.742e-022 -21.287 -21.324 -0.037 CaH[14C]O[18O]O+ 5.168e-022 4.742e-022 -21.287 -21.324 -0.037 Ca[14C]O2[18O] 8.498e-023 8.512e-023 -22.071 -22.070 0.001 H[14C][18O]O[18O]- 4.882e-023 4.467e-023 -22.311 -22.350 -0.039 H[14C]O[18O]2- 4.882e-023 4.467e-023 -22.311 -22.350 -0.039 H[14C][18O]2O- 4.882e-023 4.467e-023 -22.311 -22.350 -0.039 [14C]O2[18O]-2 4.356e-023 3.053e-023 -22.361 -22.515 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 1.118e-016 O[18O] 1.116e-016 1.118e-016 -15.952 -15.952 0.001 [18O]2 1.113e-019 1.115e-019 -18.953 -18.953 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.76 -125.62 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.49 -22.99 -1.50 [14C][18O]2 [14C]H4(g) -135.40 -138.26 -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) -16.66 -18.95 -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) -22.65 -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) -120.81 -123.67 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.26 -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) -10.66 -13.55 -2.89 O2 O[18O](g) -13.36 -16.25 -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. Irreversible reaction defined in simulation 81. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 1.02e-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 -1.4319 permil R(14C) 2.39505e-015 0.20368 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(18O) O2(aq) 1.99520e-003 -4.9875 permil R(13C) CO2(aq) 1.10843e-002 -8.5777 permil R(14C) CO2(aq) 2.36087e-015 0.20077 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 0.047562 permil R(14C) HCO3- 2.40213e-015 0.20428 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 2.39524e-015 0.2037 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.12029e-002 2.0283 permil R(14C) Calcite 2.41166e-015 0.20509 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2718e-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 -1.7004e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 1.399e-017 1.394e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.183 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.492e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.973 -123.972 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 6.448e-040 H2 3.224e-040 3.229e-040 -39.492 -39.491 0.001 O(0) 7.981e-014 O2 3.975e-014 3.981e-014 -13.401 -13.400 0.001 O[18O] 1.586e-016 1.589e-016 -15.800 -15.799 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.928 -125.928 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.600 -138.599 0.001 [14C](4) 1.399e-017 H[14C]O3- 1.130e-017 1.034e-017 -16.947 -16.986 -0.039 [14C]O2 2.352e-018 2.356e-018 -17.629 -17.628 0.001 CaH[14C]O3+ 2.386e-019 2.189e-019 -18.622 -18.660 -0.037 H[14C][18O]O2- 2.254e-020 2.062e-020 -19.647 -19.686 -0.039 H[14C]O[18O]O- 2.254e-020 2.062e-020 -19.647 -19.686 -0.039 H[14C]O2[18O]- 2.254e-020 2.062e-020 -19.647 -19.686 -0.039 Ca[14C]O3 1.308e-020 1.310e-020 -19.883 -19.883 0.001 [14C]O[18O] 9.779e-021 9.795e-021 -20.010 -20.009 0.001 [14C]O3-2 6.704e-021 4.699e-021 -20.174 -20.328 -0.154 CaH[14C]O2[18O]+ 4.761e-022 4.368e-022 -21.322 -21.360 -0.037 CaH[14C][18O]O2+ 4.761e-022 4.368e-022 -21.322 -21.360 -0.037 CaH[14C]O[18O]O+ 4.761e-022 4.368e-022 -21.322 -21.360 -0.037 Ca[14C]O2[18O] 7.829e-023 7.842e-023 -22.106 -22.106 0.001 H[14C]O[18O]2- 4.497e-023 4.115e-023 -22.347 -22.386 -0.039 H[14C][18O]2O- 4.497e-023 4.115e-023 -22.347 -22.386 -0.039 H[14C][18O]O[18O]- 4.497e-023 4.115e-023 -22.347 -22.386 -0.039 [14C]O2[18O]-2 4.012e-023 2.812e-023 -22.397 -22.551 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 1.589e-016 O[18O] 1.586e-016 1.589e-016 -15.800 -15.799 0.001 [18O]2 1.582e-019 1.585e-019 -18.801 -18.800 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -21.52 -23.03 -1.50 [14C][18O]2 [14C]H4(g) -135.74 -138.60 -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) -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) -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) -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 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. Irreversible reaction defined in simulation 82. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 6.72e-021 6.72e-021 1.34e-017 Ca[14C]O[18O]2(s) 1.38e-023 1.38e-023 2.76e-020 Ca[14C][18O]3(s) 9.44e-027 8.44e-027 1.89e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9858 permil R(13C) 1.11642e-002 -1.4285 permil R(14C) 2.20638e-015 0.18764 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(18O) O2(aq) 1.99520e-003 -4.9873 permil R(13C) CO2(aq) 1.10843e-002 -8.5743 permil R(14C) CO2(aq) 2.17489e-015 0.18496 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 0.050978 permil R(14C) HCO3- 2.21290e-015 0.18819 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 2.20655e-015 0.18765 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.12029e-002 2.0317 permil R(14C) Calcite 2.22167e-015 0.18894 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2695e-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 -1.5125e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 1.288e-017 1.285e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.214 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.492e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.223 -124.223 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.584e-040 H2 2.792e-040 2.796e-040 -39.554 -39.553 0.001 O(0) 1.064e-013 O2 5.301e-014 5.309e-014 -13.276 -13.275 0.001 O[18O] 2.115e-016 2.119e-016 -15.675 -15.674 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.179 -126.178 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.886 -138.885 0.001 [14C](4) 1.288e-017 H[14C]O3- 1.041e-017 9.522e-018 -16.983 -17.021 -0.039 [14C]O2 2.166e-018 2.170e-018 -17.664 -17.664 0.001 CaH[14C]O3+ 2.198e-019 2.017e-019 -18.658 -18.695 -0.037 H[14C][18O]O2- 2.076e-020 1.900e-020 -19.683 -19.721 -0.039 H[14C]O[18O]O- 2.076e-020 1.900e-020 -19.683 -19.721 -0.039 H[14C]O2[18O]- 2.076e-020 1.900e-020 -19.683 -19.721 -0.039 Ca[14C]O3 1.205e-020 1.207e-020 -19.919 -19.918 0.001 [14C]O[18O] 9.009e-021 9.024e-021 -20.045 -20.045 0.001 [14C]O3-2 6.175e-021 4.328e-021 -20.209 -20.364 -0.154 CaH[14C]O2[18O]+ 4.386e-022 4.024e-022 -21.358 -21.395 -0.037 CaH[14C][18O]O2+ 4.386e-022 4.024e-022 -21.358 -21.395 -0.037 CaH[14C]O[18O]O+ 4.386e-022 4.024e-022 -21.358 -21.395 -0.037 Ca[14C]O2[18O] 7.212e-023 7.224e-023 -22.142 -22.141 0.001 H[14C][18O]2O- 4.143e-023 3.791e-023 -22.383 -22.421 -0.039 H[14C][18O]O[18O]- 4.143e-023 3.791e-023 -22.383 -22.421 -0.039 H[14C]O[18O]2- 4.143e-023 3.791e-023 -22.383 -22.421 -0.039 [14C]O2[18O]-2 3.696e-023 2.591e-023 -22.432 -22.587 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 2.119e-016 O[18O] 2.115e-016 2.119e-016 -15.675 -15.674 0.001 [18O]2 2.110e-019 2.114e-019 -18.676 -18.675 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -21.56 -23.06 -1.50 [14C][18O]2 [14C]H4(g) -136.03 -138.89 -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) -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) -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) -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] ------------------ 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. Irreversible reaction defined in simulation 83. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 6.19e-021 6.19e-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 -1.4254 permil R(14C) 2.03257e-015 0.17285 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(18O) O2(aq) 1.99520e-003 -4.9872 permil R(13C) CO2(aq) 1.10844e-002 -8.5712 permil R(14C) CO2(aq) 2.00356e-015 0.17039 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 0.054126 permil R(14C) HCO3- 2.03858e-015 0.17336 pmc R(18O) CO3-2 1.99520e-003 -4.9872 permil R(13C) CO3-2 1.11648e-002 -1.381 permil R(14C) CO3-2 2.03273e-015 0.17287 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.12030e-002 2.0349 permil R(14C) Calcite 2.04666e-015 0.17405 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -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 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 -1.7778e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 1.187e-017 1.183e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.234 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.492e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.386 -124.385 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.085e-040 H2 2.542e-040 2.547e-040 -39.595 -39.594 0.001 O(0) 1.283e-013 O2 6.391e-014 6.402e-014 -13.194 -13.194 0.001 O[18O] 2.550e-016 2.555e-016 -15.593 -15.593 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.341 -126.340 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -139.084 -139.083 0.001 [14C](4) 1.187e-017 H[14C]O3- 9.587e-018 8.772e-018 -17.018 -17.057 -0.039 [14C]O2 1.996e-018 1.999e-018 -17.700 -17.699 0.001 CaH[14C]O3+ 2.025e-019 1.858e-019 -18.694 -18.731 -0.037 H[14C][18O]O2- 1.913e-020 1.750e-020 -19.718 -19.757 -0.039 H[14C]O[18O]O- 1.913e-020 1.750e-020 -19.718 -19.757 -0.039 H[14C]O2[18O]- 1.913e-020 1.750e-020 -19.718 -19.757 -0.039 Ca[14C]O3 1.110e-020 1.112e-020 -19.955 -19.954 0.001 [14C]O[18O] 8.299e-021 8.313e-021 -20.081 -20.080 0.001 [14C]O3-2 5.689e-021 3.988e-021 -20.245 -20.399 -0.154 CaH[14C]O2[18O]+ 4.041e-022 3.707e-022 -21.394 -21.431 -0.037 CaH[14C][18O]O2+ 4.041e-022 3.707e-022 -21.394 -21.431 -0.037 CaH[14C]O[18O]O+ 4.041e-022 3.707e-022 -21.394 -21.431 -0.037 Ca[14C]O2[18O] 6.644e-023 6.655e-023 -22.178 -22.177 0.001 H[14C][18O]O[18O]- 3.816e-023 3.492e-023 -22.418 -22.457 -0.039 H[14C]O[18O]2- 3.816e-023 3.492e-023 -22.418 -22.457 -0.039 H[14C][18O]2O- 3.816e-023 3.492e-023 -22.418 -22.457 -0.039 [14C]O2[18O]-2 3.405e-023 2.387e-023 -22.468 -22.622 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 2.556e-016 O[18O] 2.550e-016 2.555e-016 -15.593 -15.593 0.001 [18O]2 2.544e-019 2.548e-019 -18.594 -18.594 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.48 -126.34 -2.86 [13C]H4 [13C]O2(g) -3.49 -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) -136.22 -139.08 -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) -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) -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) -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) -36.44 -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) -10.30 -13.19 -2.89 O2 O[18O](g) -13.00 -15.89 -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. Irreversible reaction defined in simulation 84. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 8.01e-027 7.01e-027 1.60e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9855 permil R(13C) 1.11643e-002 -1.4225 permil R(14C) 1.87245e-015 0.15924 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(18O) O2(aq) 1.99520e-003 -4.9871 permil R(13C) CO2(aq) 1.10844e-002 -8.5683 permil R(14C) CO2(aq) 1.84573e-015 0.15696 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 0.057027 permil R(14C) HCO3- 1.87798e-015 0.15971 pmc R(18O) CO3-2 1.99520e-003 -4.9871 permil R(13C) CO3-2 1.11648e-002 -1.3781 permil R(14C) CO3-2 1.87260e-015 0.15925 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.12030e-002 2.0378 permil R(14C) Calcite 1.88543e-015 0.16034 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -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 -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 -1.6108e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 1.093e-017 1.090e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.218 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.492e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.253 -124.252 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.489e-040 H2 2.744e-040 2.749e-040 -39.562 -39.561 0.001 O(0) 1.102e-013 O2 5.486e-014 5.495e-014 -13.261 -13.260 0.001 O[18O] 2.189e-016 2.193e-016 -15.660 -15.659 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.208 -126.208 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.987 -138.986 0.001 [14C](4) 1.093e-017 H[14C]O3- 8.832e-018 8.081e-018 -17.054 -17.093 -0.039 [14C]O2 1.839e-018 1.842e-018 -17.736 -17.735 0.001 CaH[14C]O3+ 1.866e-019 1.712e-019 -18.729 -18.767 -0.037 H[14C][18O]O2- 1.762e-020 1.612e-020 -19.754 -19.793 -0.039 H[14C]O[18O]O- 1.762e-020 1.612e-020 -19.754 -19.793 -0.039 H[14C]O2[18O]- 1.762e-020 1.612e-020 -19.754 -19.793 -0.039 Ca[14C]O3 1.023e-020 1.024e-020 -19.990 -19.990 0.001 [14C]O[18O] 7.645e-021 7.658e-021 -20.117 -20.116 0.001 [14C]O3-2 5.241e-021 3.673e-021 -20.281 -20.435 -0.154 CaH[14C]O2[18O]+ 3.722e-022 3.415e-022 -21.429 -21.467 -0.037 CaH[14C][18O]O2+ 3.722e-022 3.415e-022 -21.429 -21.467 -0.037 CaH[14C]O[18O]O+ 3.722e-022 3.415e-022 -21.429 -21.467 -0.037 Ca[14C]O2[18O] 6.120e-023 6.130e-023 -22.213 -22.213 0.001 H[14C]O[18O]2- 3.516e-023 3.217e-023 -22.454 -22.493 -0.039 H[14C][18O]2O- 3.516e-023 3.217e-023 -22.454 -22.493 -0.039 H[14C][18O]O[18O]- 3.516e-023 3.217e-023 -22.454 -22.493 -0.039 [14C]O2[18O]-2 3.137e-023 2.199e-023 -22.503 -22.658 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 2.193e-016 O[18O] 2.189e-016 2.193e-016 -15.660 -15.659 0.001 [18O]2 2.184e-019 2.187e-019 -18.661 -18.660 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -21.63 -23.13 -1.50 [14C][18O]2 [14C]H4(g) -136.13 -138.99 -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) -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) -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) -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 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. Irreversible reaction defined in simulation 85. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.4198 permil R(14C) 1.72495e-015 0.14669 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(18O) O2(aq) 1.99520e-003 -4.9869 permil R(13C) CO2(aq) 1.10844e-002 -8.5657 permil R(14C) CO2(aq) 1.70033e-015 0.1446 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 0.0597 permil R(14C) HCO3- 1.73004e-015 0.14713 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 1.72508e-015 0.1467 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.12030e-002 2.0405 permil R(14C) Calcite 1.73690e-015 0.14771 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2303e-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 -1.77e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 1.007e-017 1.004e-017 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.234 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.492e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.381 -124.380 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.098e-040 H2 2.549e-040 2.553e-040 -39.594 -39.593 0.001 O(0) 1.277e-013 O2 6.358e-014 6.368e-014 -13.197 -13.196 0.001 O[18O] 2.537e-016 2.541e-016 -15.596 -15.595 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.336 -126.336 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -139.151 -139.150 0.001 [14C](4) 1.007e-017 H[14C]O3- 8.136e-018 7.444e-018 -17.090 -17.128 -0.039 [14C]O2 1.694e-018 1.696e-018 -17.771 -17.770 0.001 CaH[14C]O3+ 1.719e-019 1.577e-019 -18.765 -18.802 -0.037 H[14C][18O]O2- 1.623e-020 1.485e-020 -19.790 -19.828 -0.039 H[14C]O[18O]O- 1.623e-020 1.485e-020 -19.790 -19.828 -0.039 H[14C]O2[18O]- 1.623e-020 1.485e-020 -19.790 -19.828 -0.039 Ca[14C]O3 9.420e-021 9.435e-021 -20.026 -20.025 0.001 [14C]O[18O] 7.043e-021 7.055e-021 -20.152 -20.152 0.001 [14C]O3-2 4.828e-021 3.384e-021 -20.316 -20.471 -0.154 CaH[14C]O2[18O]+ 3.429e-022 3.146e-022 -21.465 -21.502 -0.037 CaH[14C][18O]O2+ 3.429e-022 3.146e-022 -21.465 -21.502 -0.037 CaH[14C]O[18O]O+ 3.429e-022 3.146e-022 -21.465 -21.502 -0.037 Ca[14C]O2[18O] 5.638e-023 5.648e-023 -22.249 -22.248 0.001 H[14C][18O]2O- 3.239e-023 2.963e-023 -22.490 -22.528 -0.039 H[14C][18O]O[18O]- 3.239e-023 2.963e-023 -22.490 -22.528 -0.039 H[14C]O[18O]2- 3.239e-023 2.963e-023 -22.490 -22.528 -0.039 [14C]O2[18O]-2 2.890e-023 2.026e-023 -22.539 -22.693 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 2.542e-016 O[18O] 2.537e-016 2.541e-016 -15.596 -15.595 0.001 [18O]2 2.531e-019 2.535e-019 -18.597 -18.596 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.48 -126.34 -2.86 [13C]H4 [13C]O2(g) -3.49 -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) -136.29 -139.15 -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) -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) -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) -121.52 -124.38 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.44 -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) -10.30 -13.20 -2.89 O2 O[18O](g) -13.00 -15.90 -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. Irreversible reaction defined in simulation 86. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 7.86e-019 7.86e-019 1.57e-015 Ca[14C]O2[18O](s) 4.84e-021 4.84e-021 9.68e-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 -1.4173 permil R(14C) 1.58906e-015 0.13514 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(18O) O2(aq) 1.99520e-003 -4.9868 permil R(13C) CO2(aq) 1.10845e-002 -8.5632 permil R(14C) CO2(aq) 1.56638e-015 0.13321 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 0.062163 permil R(14C) HCO3- 1.59376e-015 0.13554 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 1.58919e-015 0.13515 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.12030e-002 2.0429 permil R(14C) Calcite 1.60008e-015 0.13607 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -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 -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 -1.6244e-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 [13C] 6.519e-005 6.500e-005 [14C] 9.279e-018 9.252e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.243 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.492e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.458 -124.457 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 4.879e-040 H2 2.439e-040 2.443e-040 -39.613 -39.612 0.001 O(0) 1.394e-013 O2 6.943e-014 6.954e-014 -13.158 -13.158 0.001 O[18O] 2.771e-016 2.775e-016 -15.557 -15.557 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.413 -126.412 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -139.263 -139.262 0.001 [14C](4) 9.279e-018 H[14C]O3- 7.495e-018 6.858e-018 -17.125 -17.164 -0.039 [14C]O2 1.560e-018 1.563e-018 -17.807 -17.806 0.001 CaH[14C]O3+ 1.583e-019 1.453e-019 -18.800 -18.838 -0.037 H[14C][18O]O2- 1.495e-020 1.368e-020 -19.825 -19.864 -0.039 H[14C]O[18O]O- 1.495e-020 1.368e-020 -19.825 -19.864 -0.039 H[14C]O2[18O]- 1.495e-020 1.368e-020 -19.825 -19.864 -0.039 Ca[14C]O3 8.678e-021 8.692e-021 -20.062 -20.061 0.001 [14C]O[18O] 6.488e-021 6.499e-021 -20.188 -20.187 0.001 [14C]O3-2 4.448e-021 3.117e-021 -20.352 -20.506 -0.154 CaH[14C]O2[18O]+ 3.159e-022 2.898e-022 -21.500 -21.538 -0.037 CaH[14C][18O]O2+ 3.159e-022 2.898e-022 -21.500 -21.538 -0.037 CaH[14C]O[18O]O+ 3.159e-022 2.898e-022 -21.500 -21.538 -0.037 Ca[14C]O2[18O] 5.194e-023 5.203e-023 -22.284 -22.284 0.001 H[14C][18O]O[18O]- 2.984e-023 2.730e-023 -22.525 -22.564 -0.039 H[14C]O[18O]2- 2.984e-023 2.730e-023 -22.525 -22.564 -0.039 H[14C][18O]2O- 2.984e-023 2.730e-023 -22.525 -22.564 -0.039 [14C]O2[18O]-2 2.662e-023 1.866e-023 -22.575 -22.729 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 2.776e-016 O[18O] 2.771e-016 2.775e-016 -15.557 -15.557 0.001 [18O]2 2.764e-019 2.768e-019 -18.558 -18.558 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.55 -126.41 -2.86 [13C]H4 [13C]O2(g) -3.49 -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) -136.40 -139.26 -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) -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) -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) -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) -10.27 -13.16 -2.89 O2 O[18O](g) -12.97 -15.86 -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. Irreversible reaction defined in simulation 87. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 7.24e-019 7.24e-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) 6.26e-027 5.26e-027 1.25e-023 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9851 permil R(13C) 1.11644e-002 -1.4151 permil R(14C) 1.46388e-015 0.12449 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(18O) O2(aq) 1.99520e-003 -4.9866 permil R(13C) CO2(aq) 1.10845e-002 -8.561 permil R(14C) CO2(aq) 1.44299e-015 0.12271 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 0.064433 permil R(14C) HCO3- 1.46821e-015 0.12486 pmc R(18O) CO3-2 1.99520e-003 -4.9866 permil R(13C) CO3-2 1.11649e-002 -1.3707 permil R(14C) CO3-2 1.46400e-015 0.1245 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.12031e-002 2.0452 permil R(14C) Calcite 1.47403e-015 0.12535 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2797e-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 -1.7993e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 8.548e-018 8.523e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.252 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.492e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.527 -124.526 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 4.689e-040 H2 2.345e-040 2.348e-040 -39.630 -39.629 0.001 O(0) 1.509e-013 O2 7.516e-014 7.528e-014 -13.124 -13.123 0.001 O[18O] 2.999e-016 3.004e-016 -15.523 -15.522 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.482 -126.481 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -139.367 -139.367 0.001 [14C](4) 8.548e-018 H[14C]O3- 6.905e-018 6.318e-018 -17.161 -17.199 -0.039 [14C]O2 1.437e-018 1.440e-018 -17.842 -17.842 0.001 CaH[14C]O3+ 1.459e-019 1.338e-019 -18.836 -18.874 -0.037 H[14C][18O]O2- 1.378e-020 1.260e-020 -19.861 -19.899 -0.039 H[14C]O[18O]O- 1.378e-020 1.260e-020 -19.861 -19.899 -0.039 H[14C]O2[18O]- 1.378e-020 1.260e-020 -19.861 -19.899 -0.039 Ca[14C]O3 7.994e-021 8.007e-021 -20.097 -20.097 0.001 [14C]O[18O] 5.977e-021 5.987e-021 -20.224 -20.223 0.001 [14C]O3-2 4.097e-021 2.872e-021 -20.388 -20.542 -0.154 CaH[14C]O2[18O]+ 2.910e-022 2.670e-022 -21.536 -21.574 -0.037 CaH[14C][18O]O2+ 2.910e-022 2.670e-022 -21.536 -21.574 -0.037 CaH[14C]O[18O]O+ 2.910e-022 2.670e-022 -21.536 -21.574 -0.037 Ca[14C]O2[18O] 4.785e-023 4.793e-023 -22.320 -22.319 0.001 H[14C]O[18O]2- 2.749e-023 2.515e-023 -22.561 -22.599 -0.039 H[14C][18O]2O- 2.749e-023 2.515e-023 -22.561 -22.599 -0.039 H[14C][18O]O[18O]- 2.749e-023 2.515e-023 -22.561 -22.599 -0.039 [14C]O2[18O]-2 2.452e-023 1.719e-023 -22.610 -22.765 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 3.005e-016 O[18O] 2.999e-016 3.004e-016 -15.523 -15.522 0.001 [18O]2 2.992e-019 2.997e-019 -18.524 -18.523 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.62 -126.48 -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) -21.74 -23.24 -1.50 [14C][18O]2 [14C]H4(g) -136.51 -139.37 -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) -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) -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) -121.67 -124.53 -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) -36.48 -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) -10.23 -13.12 -2.89 O2 O[18O](g) -12.93 -15.82 -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. Irreversible reaction defined in simulation 88. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 6.67e-019 6.67e-019 1.33e-015 Ca[14C]O2[18O](s) 4.11e-021 4.11e-021 8.22e-018 Ca[14C]O[18O]2(s) 8.43e-024 8.43e-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 -1.413 permil R(14C) 1.34856e-015 0.11468 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(18O) O2(aq) 1.99520e-003 -4.9865 permil R(13C) CO2(aq) 1.10845e-002 -8.5589 permil R(14C) CO2(aq) 1.32932e-015 0.11305 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 0.066525 permil R(14C) HCO3- 1.35255e-015 0.11502 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 1.34867e-015 0.11469 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.12031e-002 2.0473 permil R(14C) Calcite 1.35791e-015 0.11548 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -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 -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 -1.6834e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 7.875e-018 7.852e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.274 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.493e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.700 -124.699 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 4.244e-040 H2 2.122e-040 2.125e-040 -39.673 -39.673 0.001 O(0) 1.842e-013 O2 9.175e-014 9.190e-014 -13.037 -13.037 0.001 O[18O] 3.661e-016 3.667e-016 -15.436 -15.436 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.655 -126.654 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -139.576 -139.575 0.001 [14C](4) 7.875e-018 H[14C]O3- 6.361e-018 5.820e-018 -17.196 -17.235 -0.039 [14C]O2 1.324e-018 1.326e-018 -17.878 -17.877 0.001 CaH[14C]O3+ 1.344e-019 1.233e-019 -18.872 -18.909 -0.037 H[14C][18O]O2- 1.269e-020 1.161e-020 -19.897 -19.935 -0.039 H[14C]O[18O]O- 1.269e-020 1.161e-020 -19.897 -19.935 -0.039 H[14C]O2[18O]- 1.269e-020 1.161e-020 -19.897 -19.935 -0.039 Ca[14C]O3 7.364e-021 7.376e-021 -20.133 -20.132 0.001 [14C]O[18O] 5.506e-021 5.515e-021 -20.259 -20.258 0.001 [14C]O3-2 3.775e-021 2.646e-021 -20.423 -20.577 -0.154 CaH[14C]O2[18O]+ 2.681e-022 2.460e-022 -21.572 -21.609 -0.037 CaH[14C][18O]O2+ 2.681e-022 2.460e-022 -21.572 -21.609 -0.037 CaH[14C]O[18O]O+ 2.681e-022 2.460e-022 -21.572 -21.609 -0.037 Ca[14C]O2[18O] 4.408e-023 4.415e-023 -22.356 -22.355 0.001 H[14C][18O]2O- 2.532e-023 2.317e-023 -22.597 -22.635 -0.039 H[14C][18O]O[18O]- 2.532e-023 2.317e-023 -22.597 -22.635 -0.039 H[14C]O[18O]2- 2.532e-023 2.317e-023 -22.597 -22.635 -0.039 [14C]O2[18O]-2 2.259e-023 1.584e-023 -22.646 -22.800 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 3.669e-016 O[18O] 3.661e-016 3.667e-016 -15.436 -15.436 0.001 [18O]2 3.652e-019 3.658e-019 -18.437 -18.437 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.79 -126.65 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.77 -23.28 -1.50 [14C][18O]2 [14C]H4(g) -136.72 -139.58 -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) -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) -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) -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] ------------------ 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. Irreversible reaction defined in simulation 89. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.9849 permil R(13C) 1.11644e-002 -1.4111 permil R(14C) 1.24233e-015 0.10565 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(18O) O2(aq) 1.99520e-003 -4.9864 permil R(13C) CO2(aq) 1.10845e-002 -8.557 permil R(14C) CO2(aq) 1.22460e-015 0.10414 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 0.068452 permil R(14C) HCO3- 1.24600e-015 0.10596 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 1.24242e-015 0.10566 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.12031e-002 2.0492 permil R(14C) Calcite 1.25094e-015 0.10638 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2566e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -7.2164e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6886e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 7.255e-018 7.233e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.289 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.493e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.821 -124.821 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.957e-040 H2 1.979e-040 1.982e-040 -39.704 -39.703 0.001 O(0) 2.119e-013 O2 1.055e-013 1.057e-013 -12.977 -12.976 0.001 O[18O] 4.211e-016 4.218e-016 -15.376 -15.375 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.777 -126.776 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -139.733 -139.733 0.001 [14C](4) 7.255e-018 H[14C]O3- 5.860e-018 5.361e-018 -17.232 -17.271 -0.039 [14C]O2 1.220e-018 1.222e-018 -17.914 -17.913 0.001 CaH[14C]O3+ 1.238e-019 1.136e-019 -18.907 -18.945 -0.037 H[14C][18O]O2- 1.169e-020 1.070e-020 -19.932 -19.971 -0.039 H[14C]O[18O]O- 1.169e-020 1.070e-020 -19.932 -19.971 -0.039 H[14C]O2[18O]- 1.169e-020 1.070e-020 -19.932 -19.971 -0.039 Ca[14C]O3 6.784e-021 6.795e-021 -20.169 -20.168 0.001 [14C]O[18O] 5.072e-021 5.081e-021 -20.295 -20.294 0.001 [14C]O3-2 3.477e-021 2.437e-021 -20.459 -20.613 -0.154 CaH[14C]O2[18O]+ 2.470e-022 2.266e-022 -21.607 -21.645 -0.037 CaH[14C][18O]O2+ 2.470e-022 2.266e-022 -21.607 -21.645 -0.037 CaH[14C]O[18O]O+ 2.470e-022 2.266e-022 -21.607 -21.645 -0.037 Ca[14C]O2[18O] 4.061e-023 4.067e-023 -22.391 -22.391 0.001 H[14C][18O]O[18O]- 2.333e-023 2.134e-023 -22.632 -22.671 -0.039 H[14C]O[18O]2- 2.333e-023 2.134e-023 -22.632 -22.671 -0.039 H[14C][18O]2O- 2.333e-023 2.134e-023 -22.632 -22.671 -0.039 [14C]O2[18O]-2 2.081e-023 1.459e-023 -22.682 -22.836 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 4.219e-016 O[18O] 4.211e-016 4.218e-016 -15.376 -15.375 0.001 [18O]2 4.201e-019 4.207e-019 -18.377 -18.376 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.92 -126.78 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.81 -23.31 -1.50 [14C][18O]2 [14C]H4(g) -136.87 -139.73 -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) -16.09 -18.38 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -121.96 -124.82 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.55 -39.70 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.08 -12.98 -2.89 O2 O[18O](g) -12.78 -15.68 -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. Irreversible reaction defined in simulation 90. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 5.66e-019 5.66e-019 1.13e-015 Ca[14C]O2[18O](s) 3.49e-021 3.49e-021 6.97e-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) 1.11644e-002 -1.4093 permil R(14C) 1.14446e-015 0.097327 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(18O) O2(aq) 1.99520e-003 -4.9862 permil R(13C) CO2(aq) 1.10846e-002 -8.5552 permil R(14C) CO2(aq) 1.12813e-015 0.095938 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 0.070228 permil R(14C) HCO3- 1.14784e-015 0.097615 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 1.14455e-015 0.097335 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.12031e-002 2.051 permil R(14C) Calcite 1.15239e-015 0.098002 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -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 -4.3299e-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 -1.625e-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 [13C] 6.519e-005 6.500e-005 [14C] 6.683e-018 6.664e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.302 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.493e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.930 -124.929 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.717e-040 H2 1.859e-040 1.862e-040 -39.731 -39.730 0.001 O(0) 2.401e-013 O2 1.196e-013 1.198e-013 -12.922 -12.922 0.001 O[18O] 4.772e-016 4.780e-016 -15.321 -15.321 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.885 -126.885 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -139.878 -139.877 0.001 [14C](4) 6.683e-018 H[14C]O3- 5.398e-018 4.939e-018 -17.268 -17.306 -0.039 [14C]O2 1.124e-018 1.126e-018 -17.949 -17.949 0.001 CaH[14C]O3+ 1.140e-019 1.046e-019 -18.943 -18.980 -0.037 H[14C][18O]O2- 1.077e-020 9.855e-021 -19.968 -20.006 -0.039 H[14C]O[18O]O- 1.077e-020 9.855e-021 -19.968 -20.006 -0.039 H[14C]O2[18O]- 1.077e-020 9.855e-021 -19.968 -20.006 -0.039 Ca[14C]O3 6.250e-021 6.260e-021 -20.204 -20.203 0.001 [14C]O[18O] 4.673e-021 4.681e-021 -20.330 -20.330 0.001 [14C]O3-2 3.203e-021 2.245e-021 -20.494 -20.649 -0.154 CaH[14C]O2[18O]+ 2.275e-022 2.087e-022 -21.643 -21.680 -0.037 CaH[14C][18O]O2+ 2.275e-022 2.087e-022 -21.643 -21.680 -0.037 CaH[14C]O[18O]O+ 2.275e-022 2.087e-022 -21.643 -21.680 -0.037 Ca[14C]O2[18O] 3.741e-023 3.747e-023 -22.427 -22.426 0.001 H[14C]O[18O]2- 2.149e-023 1.966e-023 -22.668 -22.706 -0.039 H[14C][18O]2O- 2.149e-023 1.966e-023 -22.668 -22.706 -0.039 H[14C][18O]O[18O]- 2.149e-023 1.966e-023 -22.668 -22.706 -0.039 [14C]O2[18O]-2 1.917e-023 1.344e-023 -22.717 -22.872 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 4.782e-016 O[18O] 4.772e-016 4.780e-016 -15.321 -15.321 0.001 [18O]2 4.761e-019 4.768e-019 -18.322 -18.322 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.02 -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) -21.85 -23.35 -1.50 [14C][18O]2 [14C]H4(g) -137.02 -139.88 -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) -16.03 -18.32 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.07 -124.93 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.58 -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 -12.92 -2.89 O2 O[18O](g) -12.73 -15.62 -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. Irreversible reaction defined in simulation 91. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 6.59e-024 6.59e-024 1.32e-020 Ca[14C][18O]3(s) 4.51e-027 3.51e-027 9.02e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9846 permil R(13C) 1.11645e-002 -1.4077 permil R(14C) 1.05430e-015 0.08966 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(18O) O2(aq) 1.99520e-003 -4.9861 permil R(13C) CO2(aq) 1.10846e-002 -8.5536 permil R(14C) CO2(aq) 1.03926e-015 0.088381 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 0.071865 permil R(14C) HCO3- 1.05742e-015 0.089925 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 1.05439e-015 0.089667 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.12031e-002 2.0527 permil R(14C) Calcite 1.06161e-015 0.090282 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2321e-009 0 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 -1.7283e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 6.157e-018 6.139e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.306 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.492e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.962 -124.962 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.649e-040 H2 1.824e-040 1.827e-040 -39.739 -39.738 0.001 O(0) 2.493e-013 O2 1.241e-013 1.243e-013 -12.906 -12.905 0.001 O[18O] 4.954e-016 4.962e-016 -15.305 -15.304 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.918 -126.917 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -139.946 -139.945 0.001 [14C](4) 6.157e-018 H[14C]O3- 4.973e-018 4.550e-018 -17.303 -17.342 -0.039 [14C]O2 1.035e-018 1.037e-018 -17.985 -17.984 0.001 CaH[14C]O3+ 1.050e-019 9.637e-020 -18.979 -19.016 -0.037 H[14C][18O]O2- 9.922e-021 9.078e-021 -20.003 -20.042 -0.039 H[14C]O[18O]O- 9.922e-021 9.078e-021 -20.003 -20.042 -0.039 H[14C]O2[18O]- 9.922e-021 9.078e-021 -20.003 -20.042 -0.039 Ca[14C]O3 5.757e-021 5.767e-021 -20.240 -20.239 0.001 [14C]O[18O] 4.305e-021 4.312e-021 -20.366 -20.365 0.001 [14C]O3-2 2.951e-021 2.068e-021 -20.530 -20.684 -0.154 CaH[14C]O2[18O]+ 2.096e-022 1.923e-022 -21.679 -21.716 -0.037 CaH[14C][18O]O2+ 2.096e-022 1.923e-022 -21.679 -21.716 -0.037 CaH[14C]O[18O]O+ 2.096e-022 1.923e-022 -21.679 -21.716 -0.037 Ca[14C]O2[18O] 3.446e-023 3.452e-023 -22.463 -22.462 0.001 H[14C][18O]2O- 1.980e-023 1.811e-023 -22.703 -22.742 -0.039 H[14C][18O]O[18O]- 1.980e-023 1.811e-023 -22.703 -22.742 -0.039 H[14C]O[18O]2- 1.980e-023 1.811e-023 -22.703 -22.742 -0.039 [14C]O2[18O]-2 1.766e-023 1.238e-023 -22.753 -22.907 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 4.963e-016 O[18O] 4.954e-016 4.962e-016 -15.305 -15.304 0.001 [18O]2 4.942e-019 4.950e-019 -18.306 -18.305 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.06 -126.92 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.88 -23.38 -1.50 [14C][18O]2 [14C]H4(g) -137.08 -139.94 -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) -16.02 -18.31 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.10 -124.96 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.59 -39.74 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.01 -12.91 -2.89 O2 O[18O](g) -12.71 -15.61 -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. Irreversible reaction defined in simulation 92. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 9.61e-016 Ca[14C]O2[18O](s) 2.96e-021 2.96e-021 5.92e-018 Ca[14C]O[18O]2(s) 6.07e-024 6.07e-024 1.21e-020 Ca[14C][18O]3(s) 4.16e-027 3.16e-027 8.31e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9844 permil R(13C) 1.11645e-002 -1.4061 permil R(14C) 9.71250e-016 0.082597 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(18O) O2(aq) 1.99520e-003 -4.986 permil R(13C) CO2(aq) 1.10846e-002 -8.5521 permil R(14C) CO2(aq) 9.57389e-016 0.081418 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 0.073373 permil R(14C) HCO3- 9.74120e-016 0.082841 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 9.71326e-016 0.082604 pmc R(18O) Calcite 2.05264e-003 23.661 permil R(13C) Calcite 1.12032e-002 2.0542 permil R(14C) Calcite 9.77982e-016 0.08317 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-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 -1.5624e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 5.672e-018 5.655e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.310 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.493e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.989 -124.988 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.593e-040 H2 1.797e-040 1.799e-040 -39.746 -39.745 0.001 O(0) 2.570e-013 O2 1.280e-013 1.282e-013 -12.893 -12.892 0.001 O[18O] 5.108e-016 5.116e-016 -15.292 -15.291 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.944 -126.944 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -140.008 -140.007 0.001 [14C](4) 5.672e-018 H[14C]O3- 4.581e-018 4.192e-018 -17.339 -17.378 -0.039 [14C]O2 9.537e-019 9.552e-019 -18.021 -18.020 0.001 CaH[14C]O3+ 9.677e-020 8.878e-020 -19.014 -19.052 -0.037 H[14C][18O]O2- 9.140e-021 8.363e-021 -20.039 -20.078 -0.039 H[14C]O[18O]O- 9.140e-021 8.363e-021 -20.039 -20.078 -0.039 H[14C]O2[18O]- 9.140e-021 8.363e-021 -20.039 -20.078 -0.039 Ca[14C]O3 5.304e-021 5.313e-021 -20.275 -20.275 0.001 [14C]O[18O] 3.966e-021 3.972e-021 -20.402 -20.401 0.001 [14C]O3-2 2.718e-021 1.905e-021 -20.566 -20.720 -0.154 CaH[14C]O2[18O]+ 1.931e-022 1.771e-022 -21.714 -21.752 -0.037 CaH[14C][18O]O2+ 1.931e-022 1.771e-022 -21.714 -21.752 -0.037 CaH[14C]O[18O]O+ 1.931e-022 1.771e-022 -21.714 -21.752 -0.037 Ca[14C]O2[18O] 3.175e-023 3.180e-023 -22.498 -22.498 0.001 H[14C][18O]O[18O]- 1.824e-023 1.669e-023 -22.739 -22.778 -0.039 H[14C]O[18O]2- 1.824e-023 1.669e-023 -22.739 -22.778 -0.039 H[14C][18O]2O- 1.824e-023 1.669e-023 -22.739 -22.778 -0.039 [14C]O2[18O]-2 1.627e-023 1.141e-023 -22.789 -22.943 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 5.118e-016 O[18O] 5.108e-016 5.116e-016 -15.292 -15.291 0.001 [18O]2 5.096e-019 5.104e-019 -18.293 -18.292 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.08 -126.94 -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) -21.92 -23.42 -1.50 [14C][18O]2 [14C]H4(g) -137.15 -140.01 -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) -16.00 -18.29 -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) -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) -122.13 -124.99 -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) -36.59 -39.74 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.00 -12.89 -2.89 O2 O[18O](g) -12.70 -15.59 -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. Irreversible reaction defined in simulation 93. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 8.85e-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 -1.4048 permil R(14C) 8.94738e-016 0.07609 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(18O) O2(aq) 1.99520e-003 -4.9858 permil R(13C) CO2(aq) 1.10846e-002 -8.5507 permil R(14C) CO2(aq) 8.81969e-016 0.075005 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 0.074762 permil R(14C) HCO3- 8.97382e-016 0.076315 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 8.94808e-016 0.076096 pmc R(18O) Calcite 2.05264e-003 23.661 permil R(13C) Calcite 1.12032e-002 2.0556 permil R(14C) Calcite 9.00941e-016 0.076618 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2446e-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 -1.6693e-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 [13C] 6.519e-005 6.500e-005 [14C] 5.225e-018 5.210e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.312 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.493e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.009 -125.008 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.553e-040 H2 1.776e-040 1.779e-040 -39.750 -39.750 0.001 O(0) 2.629e-013 O2 1.309e-013 1.312e-013 -12.883 -12.882 0.001 O[18O] 5.225e-016 5.233e-016 -15.282 -15.281 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.964 -126.963 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -140.063 -140.063 0.001 [14C](4) 5.225e-018 H[14C]O3- 4.220e-018 3.861e-018 -17.375 -17.413 -0.039 [14C]O2 8.785e-019 8.800e-019 -18.056 -18.056 0.001 CaH[14C]O3+ 8.915e-020 8.179e-020 -19.050 -19.087 -0.037 H[14C][18O]O2- 8.420e-021 7.704e-021 -20.075 -20.113 -0.039 H[14C]O[18O]O- 8.420e-021 7.704e-021 -20.075 -20.113 -0.039 H[14C]O2[18O]- 8.420e-021 7.704e-021 -20.075 -20.113 -0.039 Ca[14C]O3 4.886e-021 4.894e-021 -20.311 -20.310 0.001 [14C]O[18O] 3.653e-021 3.659e-021 -20.437 -20.437 0.001 [14C]O3-2 2.504e-021 1.755e-021 -20.601 -20.756 -0.154 CaH[14C]O2[18O]+ 1.779e-022 1.632e-022 -21.750 -21.787 -0.037 CaH[14C][18O]O2+ 1.779e-022 1.632e-022 -21.750 -21.787 -0.037 CaH[14C]O[18O]O+ 1.779e-022 1.632e-022 -21.750 -21.787 -0.037 Ca[14C]O2[18O] 2.925e-023 2.929e-023 -22.534 -22.533 0.001 H[14C]O[18O]2- 1.680e-023 1.537e-023 -22.775 -22.813 -0.039 H[14C][18O]2O- 1.680e-023 1.537e-023 -22.775 -22.813 -0.039 H[14C][18O]O[18O]- 1.680e-023 1.537e-023 -22.775 -22.813 -0.039 [14C]O2[18O]-2 1.499e-023 1.051e-023 -22.824 -22.979 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 5.235e-016 O[18O] 5.225e-016 5.233e-016 -15.282 -15.281 0.001 [18O]2 5.212e-019 5.221e-019 -18.283 -18.282 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.10 -126.96 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.95 -23.46 -1.50 [14C][18O]2 [14C]H4(g) -137.20 -140.06 -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) -15.99 -18.28 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.15 -125.01 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.60 -39.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.99 -12.88 -2.89 O2 O[18O](g) -12.69 -15.58 -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. Irreversible reaction defined in simulation 94. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 5.02e-018 Ca[14C]O[18O]2(s) 5.16e-024 5.15e-024 1.03e-020 Ca[14C][18O]3(s) 3.53e-027 2.53e-027 7.05e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9842 permil R(13C) 1.11645e-002 -1.4035 permil R(14C) 8.24254e-016 0.070096 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(18O) O2(aq) 1.99520e-003 -4.9857 permil R(13C) CO2(aq) 1.10846e-002 -8.5495 permil R(14C) CO2(aq) 8.12491e-016 0.069096 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 0.076043 permil R(14C) HCO3- 8.26690e-016 0.070303 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 8.24319e-016 0.070102 pmc R(18O) Calcite 2.05264e-003 23.661 permil R(13C) Calcite 1.12032e-002 2.0568 permil R(14C) Calcite 8.29968e-016 0.070582 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2977e-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 -1.5944e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 4.813e-018 4.799e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.317 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.493e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.048 -125.047 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.474e-040 H2 1.737e-040 1.740e-040 -39.760 -39.760 0.001 O(0) 2.750e-013 O2 1.370e-013 1.372e-013 -12.863 -12.863 0.001 O[18O] 5.465e-016 5.474e-016 -15.262 -15.262 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.003 -127.002 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -140.138 -140.137 0.001 [14C](4) 4.813e-018 H[14C]O3- 3.888e-018 3.557e-018 -17.410 -17.449 -0.039 [14C]O2 8.093e-019 8.107e-019 -18.092 -18.091 0.001 CaH[14C]O3+ 8.212e-020 7.534e-020 -19.086 -19.123 -0.037 H[14C][18O]O2- 7.757e-021 7.097e-021 -20.110 -20.149 -0.039 H[14C]O[18O]O- 7.757e-021 7.097e-021 -20.110 -20.149 -0.039 H[14C]O2[18O]- 7.757e-021 7.097e-021 -20.110 -20.149 -0.039 Ca[14C]O3 4.501e-021 4.509e-021 -20.347 -20.346 0.001 [14C]O[18O] 3.365e-021 3.371e-021 -20.473 -20.472 0.001 [14C]O3-2 2.307e-021 1.617e-021 -20.637 -20.791 -0.154 CaH[14C]O2[18O]+ 1.639e-022 1.503e-022 -21.786 -21.823 -0.037 CaH[14C][18O]O2+ 1.639e-022 1.503e-022 -21.786 -21.823 -0.037 CaH[14C]O[18O]O+ 1.639e-022 1.503e-022 -21.786 -21.823 -0.037 Ca[14C]O2[18O] 2.694e-023 2.699e-023 -22.570 -22.569 0.001 H[14C][18O]2O- 1.548e-023 1.416e-023 -22.810 -22.849 -0.039 H[14C][18O]O[18O]- 1.548e-023 1.416e-023 -22.810 -22.849 -0.039 H[14C]O[18O]2- 1.548e-023 1.416e-023 -22.810 -22.849 -0.039 [14C]O2[18O]-2 1.381e-023 9.679e-024 -22.860 -23.014 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 5.476e-016 O[18O] 5.465e-016 5.474e-016 -15.262 -15.262 0.001 [18O]2 5.452e-019 5.461e-019 -18.263 -18.263 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.14 -127.00 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.99 -23.49 -1.50 [14C][18O]2 [14C]H4(g) -137.28 -140.14 -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) -15.97 -18.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.19 -125.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.61 -39.76 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.97 -12.86 -2.89 O2 O[18O](g) -12.67 -15.56 -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. Irreversible reaction defined in simulation 95. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 7.51e-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 -1.4023 permil R(14C) 7.59322e-016 0.064574 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(18O) O2(aq) 1.99520e-003 -4.9855 permil R(13C) CO2(aq) 1.10846e-002 -8.5483 permil R(14C) CO2(aq) 7.48486e-016 0.063653 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 0.077223 permil R(14C) HCO3- 7.61566e-016 0.064765 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 7.59382e-016 0.064579 pmc R(18O) Calcite 2.05264e-003 23.661 permil R(13C) Calcite 1.12032e-002 2.058 permil R(14C) Calcite 7.64586e-016 0.065022 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -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 -1.5963e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 4.434e-018 4.421e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.326 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.493e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.118 -125.117 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.336e-040 H2 1.668e-040 1.671e-040 -39.778 -39.777 0.001 O(0) 2.981e-013 O2 1.485e-013 1.487e-013 -12.828 -12.828 0.001 O[18O] 5.924e-016 5.934e-016 -15.227 -15.227 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.073 -127.072 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -140.244 -140.243 0.001 [14C](4) 4.434e-018 H[14C]O3- 3.581e-018 3.277e-018 -17.446 -17.485 -0.039 [14C]O2 7.456e-019 7.468e-019 -18.128 -18.127 0.001 CaH[14C]O3+ 7.566e-020 6.941e-020 -19.121 -19.159 -0.037 H[14C][18O]O2- 7.146e-021 6.538e-021 -20.146 -20.185 -0.039 H[14C]O[18O]O- 7.146e-021 6.538e-021 -20.146 -20.185 -0.039 H[14C]O2[18O]- 7.146e-021 6.538e-021 -20.146 -20.185 -0.039 Ca[14C]O3 4.147e-021 4.153e-021 -20.382 -20.382 0.001 [14C]O[18O] 3.100e-021 3.105e-021 -20.509 -20.508 0.001 [14C]O3-2 2.125e-021 1.490e-021 -20.673 -20.827 -0.154 CaH[14C]O2[18O]+ 1.509e-022 1.385e-022 -21.821 -21.859 -0.037 CaH[14C][18O]O2+ 1.509e-022 1.385e-022 -21.821 -21.859 -0.037 CaH[14C]O[18O]O+ 1.509e-022 1.385e-022 -21.821 -21.859 -0.037 Ca[14C]O2[18O] 2.482e-023 2.486e-023 -22.605 -22.604 0.001 H[14C][18O]O[18O]- 1.426e-023 1.305e-023 -22.846 -22.885 -0.039 H[14C]O[18O]2- 1.426e-023 1.305e-023 -22.846 -22.885 -0.039 H[14C][18O]2O- 1.426e-023 1.305e-023 -22.846 -22.885 -0.039 [14C]O2[18O]-2 1.272e-023 8.916e-024 -22.895 -23.050 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 5.936e-016 O[18O] 5.924e-016 5.934e-016 -15.227 -15.227 0.001 [18O]2 5.910e-019 5.920e-019 -18.228 -18.228 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.21 -127.07 -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) -22.02 -23.53 -1.50 [14C][18O]2 [14C]H4(g) -137.38 -140.24 -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) -15.94 -18.23 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.26 -125.12 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.63 -39.78 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.94 -12.83 -2.89 O2 O[18O](g) -12.64 -15.53 -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. Irreversible reaction defined in simulation 96. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 6.92e-016 Ca[14C]O2[18O](s) 2.13e-021 2.13e-021 4.26e-018 Ca[14C]O[18O]2(s) 4.38e-024 4.37e-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 -1.4012 permil R(14C) 6.99506e-016 0.059487 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) 1.10846e-002 -8.5472 permil R(14C) CO2(aq) 6.89523e-016 0.058638 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 0.07831 permil R(14C) HCO3- 7.01573e-016 0.059663 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 6.99560e-016 0.059492 pmc R(18O) Calcite 2.05265e-003 23.661 permil R(13C) Calcite 1.12032e-002 2.0591 permil R(14C) Calcite 7.04354e-016 0.0599 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -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 -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 -1.6687e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 4.085e-018 4.073e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.305 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.493e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.950 -124.949 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.676e-040 H2 1.838e-040 1.841e-040 -39.736 -39.735 0.001 O(0) 2.456e-013 O2 1.223e-013 1.225e-013 -12.912 -12.912 0.001 O[18O] 4.881e-016 4.889e-016 -15.311 -15.311 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.905 -126.904 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -140.111 -140.110 0.001 [14C](4) 4.085e-018 H[14C]O3- 3.299e-018 3.019e-018 -17.482 -17.520 -0.039 [14C]O2 6.868e-019 6.880e-019 -18.163 -18.162 0.001 CaH[14C]O3+ 6.970e-020 6.394e-020 -19.157 -19.194 -0.037 H[14C][18O]O2- 6.583e-021 6.023e-021 -20.182 -20.220 -0.039 H[14C]O[18O]O- 6.583e-021 6.023e-021 -20.182 -20.220 -0.039 H[14C]O2[18O]- 6.583e-021 6.023e-021 -20.182 -20.220 -0.039 Ca[14C]O3 3.820e-021 3.826e-021 -20.418 -20.417 0.001 [14C]O[18O] 2.856e-021 2.861e-021 -20.544 -20.544 0.001 [14C]O3-2 1.958e-021 1.372e-021 -20.708 -20.863 -0.154 CaH[14C]O2[18O]+ 1.391e-022 1.276e-022 -21.857 -21.894 -0.037 CaH[14C][18O]O2+ 1.391e-022 1.276e-022 -21.857 -21.894 -0.037 CaH[14C]O[18O]O+ 1.391e-022 1.276e-022 -21.857 -21.894 -0.037 Ca[14C]O2[18O] 2.286e-023 2.290e-023 -22.641 -22.640 0.001 H[14C]O[18O]2- 1.313e-023 1.202e-023 -22.882 -22.920 -0.039 H[14C][18O]2O- 1.313e-023 1.202e-023 -22.882 -22.920 -0.039 H[14C][18O]O[18O]- 1.313e-023 1.202e-023 -22.882 -22.920 -0.039 [14C]O2[18O]-2 1.172e-023 8.214e-024 -22.931 -23.085 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 4.891e-016 O[18O] 4.881e-016 4.889e-016 -15.311 -15.311 0.001 [18O]2 4.869e-019 4.877e-019 -18.313 -18.312 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.04 -126.90 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.06 -23.56 -1.50 [14C][18O]2 [14C]H4(g) -137.25 -140.11 -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) -16.02 -18.31 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.09 -124.95 -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) -36.58 -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) -10.02 -12.91 -2.89 O2 O[18O](g) -12.72 -15.61 -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. Irreversible reaction defined in simulation 97. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 1.11645e-002 -1.4002 permil R(14C) 6.44401e-016 0.054801 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) 1.10847e-002 -8.5462 permil R(14C) CO2(aq) 6.35205e-016 0.054019 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 0.079312 permil R(14C) HCO3- 6.46305e-016 0.054963 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 6.44452e-016 0.054806 pmc R(18O) Calcite 2.05265e-003 23.661 permil R(13C) Calcite 1.12032e-002 2.0601 permil R(14C) Calcite 6.48868e-016 0.055181 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2351e-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 -1.6039e-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 [13C] 6.519e-005 6.500e-005 [14C] 3.763e-018 3.752e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.301 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.493e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.921 -124.920 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.737e-040 H2 1.869e-040 1.872e-040 -39.728 -39.728 0.001 O(0) 2.376e-013 O2 1.183e-013 1.185e-013 -12.927 -12.926 0.001 O[18O] 4.722e-016 4.729e-016 -15.326 -15.325 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.876 -126.875 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -140.118 -140.117 0.001 [14C](4) 3.763e-018 H[14C]O3- 3.039e-018 2.781e-018 -17.517 -17.556 -0.039 [14C]O2 6.327e-019 6.338e-019 -18.199 -18.198 0.001 CaH[14C]O3+ 6.421e-020 5.890e-020 -19.192 -19.230 -0.037 H[14C][18O]O2- 6.064e-021 5.549e-021 -20.217 -20.256 -0.039 H[14C]O[18O]O- 6.064e-021 5.549e-021 -20.217 -20.256 -0.039 H[14C]O2[18O]- 6.064e-021 5.549e-021 -20.217 -20.256 -0.039 Ca[14C]O3 3.519e-021 3.525e-021 -20.454 -20.453 0.001 [14C]O[18O] 2.631e-021 2.635e-021 -20.580 -20.579 0.001 [14C]O3-2 1.804e-021 1.264e-021 -20.744 -20.898 -0.154 CaH[14C]O2[18O]+ 1.281e-022 1.175e-022 -21.892 -21.930 -0.037 CaH[14C][18O]O2+ 1.281e-022 1.175e-022 -21.892 -21.930 -0.037 CaH[14C]O[18O]O+ 1.281e-022 1.175e-022 -21.892 -21.930 -0.037 Ca[14C]O2[18O] 2.106e-023 2.110e-023 -22.676 -22.676 0.001 H[14C][18O]2O- 1.210e-023 1.107e-023 -22.917 -22.956 -0.039 H[14C][18O]O[18O]- 1.210e-023 1.107e-023 -22.917 -22.956 -0.039 H[14C]O[18O]2- 1.210e-023 1.107e-023 -22.917 -22.956 -0.039 [14C]O2[18O]-2 1.080e-023 7.567e-024 -22.967 -23.121 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 4.731e-016 O[18O] 4.722e-016 4.729e-016 -15.326 -15.325 0.001 [18O]2 4.710e-019 4.718e-019 -18.327 -18.326 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.02 -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) -22.09 -23.60 -1.50 [14C][18O]2 [14C]H4(g) -137.26 -140.12 -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) -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) -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) -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] ------------------ 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. Irreversible reaction defined in simulation 98. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.3993 permil R(14C) 5.93638e-016 0.050484 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) 1.10847e-002 -8.5453 permil R(14C) CO2(aq) 5.85166e-016 0.049764 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 0.080235 permil R(14C) HCO3- 5.95392e-016 0.050633 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 5.93684e-016 0.050488 pmc R(18O) Calcite 2.05265e-003 23.661 permil R(13C) Calcite 1.12032e-002 2.061 permil R(14C) Calcite 5.97752e-016 0.050834 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -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 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 -1.6713e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 3.467e-018 3.456e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.295 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.493e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.871 -124.870 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.847e-040 H2 1.923e-040 1.927e-040 -39.716 -39.715 0.001 O(0) 2.243e-013 O2 1.117e-013 1.119e-013 -12.952 -12.951 0.001 O[18O] 4.457e-016 4.464e-016 -15.351 -15.350 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.826 -126.825 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -140.103 -140.103 0.001 [14C](4) 3.467e-018 H[14C]O3- 2.800e-018 2.562e-018 -17.553 -17.591 -0.039 [14C]O2 5.829e-019 5.838e-019 -18.234 -18.234 0.001 CaH[14C]O3+ 5.915e-020 5.426e-020 -19.228 -19.265 -0.037 H[14C][18O]O2- 5.587e-021 5.112e-021 -20.253 -20.291 -0.039 H[14C]O[18O]O- 5.587e-021 5.112e-021 -20.253 -20.291 -0.039 H[14C]O2[18O]- 5.587e-021 5.112e-021 -20.253 -20.291 -0.039 Ca[14C]O3 3.242e-021 3.247e-021 -20.489 -20.489 0.001 [14C]O[18O] 2.424e-021 2.428e-021 -20.615 -20.615 0.001 [14C]O3-2 1.662e-021 1.165e-021 -20.779 -20.934 -0.154 CaH[14C]O2[18O]+ 1.180e-022 1.083e-022 -21.928 -21.965 -0.037 CaH[14C][18O]O2+ 1.180e-022 1.083e-022 -21.928 -21.965 -0.037 CaH[14C]O[18O]O+ 1.180e-022 1.083e-022 -21.928 -21.965 -0.037 Ca[14C]O2[18O] 1.940e-023 1.944e-023 -22.712 -22.711 0.001 H[14C][18O]O[18O]- 1.115e-023 1.020e-023 -22.953 -22.991 -0.039 H[14C]O[18O]2- 1.115e-023 1.020e-023 -22.953 -22.991 -0.039 H[14C][18O]2O- 1.115e-023 1.020e-023 -22.953 -22.991 -0.039 [14C]O2[18O]-2 9.945e-024 6.971e-024 -23.002 -23.157 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 4.465e-016 O[18O] 4.457e-016 4.464e-016 -15.351 -15.350 0.001 [18O]2 4.446e-019 4.453e-019 -18.352 -18.351 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.97 -126.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.13 -23.63 -1.50 [14C][18O]2 [14C]H4(g) -137.24 -140.10 -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) -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) -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) -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) -36.57 -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) -10.06 -12.95 -2.89 O2 O[18O](g) -12.76 -15.65 -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. Irreversible reaction defined in simulation 99. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.3984 permil R(14C) 5.46873e-016 0.046507 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) 1.10847e-002 -8.5445 permil R(14C) CO2(aq) 5.39068e-016 0.045844 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 0.081086 permil R(14C) HCO3- 5.48489e-016 0.046645 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 5.46916e-016 0.046511 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.12033e-002 2.0619 permil R(14C) Calcite 5.50664e-016 0.04683 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2153e-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 -1.7937e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.519e-005 6.500e-005 [14C] 3.193e-018 3.184e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.281 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.493e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.759 -124.758 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 4.102e-040 H2 2.051e-040 2.054e-040 -39.688 -39.687 0.001 O(0) 1.972e-013 O2 9.822e-014 9.838e-014 -13.008 -13.007 0.001 O[18O] 3.919e-016 3.926e-016 -15.407 -15.406 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.714 -126.714 0.001 [13C](4) 6.519e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -140.027 -140.027 0.001 [14C](4) 3.193e-018 H[14C]O3- 2.579e-018 2.360e-018 -17.588 -17.627 -0.039 [14C]O2 5.370e-019 5.379e-019 -18.270 -18.269 0.001 CaH[14C]O3+ 5.449e-020 4.999e-020 -19.264 -19.301 -0.037 H[14C][18O]O2- 5.146e-021 4.709e-021 -20.288 -20.327 -0.039 H[14C]O[18O]O- 5.146e-021 4.709e-021 -20.288 -20.327 -0.039 H[14C]O2[18O]- 5.146e-021 4.709e-021 -20.288 -20.327 -0.039 Ca[14C]O3 2.986e-021 2.991e-021 -20.525 -20.524 0.001 [14C]O[18O] 2.233e-021 2.237e-021 -20.651 -20.650 0.001 [14C]O3-2 1.531e-021 1.073e-021 -20.815 -20.969 -0.154 CaH[14C]O2[18O]+ 1.087e-022 9.974e-023 -21.964 -22.001 -0.037 CaH[14C][18O]O2+ 1.087e-022 9.974e-023 -21.964 -22.001 -0.037 CaH[14C]O[18O]O+ 1.087e-022 9.974e-023 -21.964 -22.001 -0.037 Ca[14C]O2[18O] 1.788e-023 1.790e-023 -22.748 -22.747 0.001 H[14C]O[18O]2- 1.027e-023 9.395e-024 -22.989 -23.027 -0.039 H[14C][18O]2O- 1.027e-023 9.395e-024 -22.989 -23.027 -0.039 H[14C][18O]O[18O]- 1.027e-023 9.395e-024 -22.989 -23.027 -0.039 [14C]O2[18O]-2 9.162e-024 6.422e-024 -23.038 -23.192 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 3.927e-016 O[18O] 3.919e-016 3.926e-016 -15.407 -15.406 0.001 [18O]2 3.910e-019 3.916e-019 -18.408 -18.407 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.85 -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) -22.17 -23.67 -1.50 [14C][18O]2 [14C]H4(g) -137.17 -140.03 -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) -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) -23.33 -15.18 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 -12.48 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) -121.90 -124.76 -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) -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) -10.11 -13.01 -2.89 O2 O[18O](g) -12.81 -15.71 -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. Irreversible reaction defined in simulation 100. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.3977 permil R(14C) 5.03792e-016 0.042844 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(18O) O2(aq) 1.99520e-003 -4.9848 permil R(13C) CO2(aq) 1.10847e-002 -8.5437 permil R(14C) CO2(aq) 4.96602e-016 0.042232 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 0.08187 permil R(14C) HCO3- 5.05281e-016 0.04297 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 5.03832e-016 0.042847 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.12033e-002 2.0627 permil R(14C) Calcite 5.07284e-016 0.043141 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2501e-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 -1.6226e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.520e-005 6.500e-005 [14C] 2.942e-018 2.933e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.265 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.493e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.631 -124.630 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 4.416e-040 H2 2.208e-040 2.212e-040 -39.656 -39.655 0.001 O(0) 1.701e-013 O2 8.473e-014 8.487e-014 -13.072 -13.071 0.001 O[18O] 3.381e-016 3.387e-016 -15.471 -15.470 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.586 -126.585 0.001 [13C](4) 6.520e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -139.935 -139.934 0.001 [14C](4) 2.942e-018 H[14C]O3- 2.376e-018 2.174e-018 -17.624 -17.663 -0.039 [14C]O2 4.947e-019 4.955e-019 -18.306 -18.305 0.001 CaH[14C]O3+ 5.020e-020 4.605e-020 -19.299 -19.337 -0.037 H[14C][18O]O2- 4.741e-021 4.338e-021 -20.324 -20.363 -0.039 H[14C]O[18O]O- 4.741e-021 4.338e-021 -20.324 -20.363 -0.039 H[14C]O2[18O]- 4.741e-021 4.338e-021 -20.324 -20.363 -0.039 Ca[14C]O3 2.751e-021 2.756e-021 -20.560 -20.560 0.001 [14C]O[18O] 2.057e-021 2.060e-021 -20.687 -20.686 0.001 [14C]O3-2 1.410e-021 9.883e-022 -20.851 -21.005 -0.154 CaH[14C]O2[18O]+ 1.002e-022 9.188e-023 -21.999 -22.037 -0.037 CaH[14C][18O]O2+ 1.002e-022 9.188e-023 -21.999 -22.037 -0.037 CaH[14C]O[18O]O+ 1.002e-022 9.188e-023 -21.999 -22.037 -0.037 Ca[14C]O2[18O] 1.647e-023 1.649e-023 -22.783 -22.783 0.001 H[14C][18O]2O- 9.459e-024 8.655e-024 -23.024 -23.063 -0.039 H[14C][18O]O[18O]- 9.459e-024 8.655e-024 -23.024 -23.063 -0.039 H[14C]O[18O]2- 9.459e-024 8.655e-024 -23.024 -23.063 -0.039 [14C]O2[18O]-2 8.440e-024 5.916e-024 -23.074 -23.228 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 3.388e-016 O[18O] 3.381e-016 3.387e-016 -15.471 -15.470 0.001 [18O]2 3.373e-019 3.379e-019 -18.472 -18.471 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.73 -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) -22.20 -23.70 -1.50 [14C][18O]2 [14C]H4(g) -137.07 -139.93 -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) -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) -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) -121.77 -124.63 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.51 -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] ------------------ 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. Irreversible reaction defined in simulation 101. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 9.86e-028 3.97e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9832 permil R(13C) 1.11646e-002 -1.3969 permil R(14C) 4.64105e-016 0.039469 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) 1.10847e-002 -8.543 permil R(14C) CO2(aq) 4.57482e-016 0.038905 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 0.082592 permil R(14C) HCO3- 4.65477e-016 0.039585 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 4.64142e-016 0.039472 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.12033e-002 2.0634 permil R(14C) Calcite 4.67322e-016 0.039742 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2607e-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 -1.5706e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.520e-005 6.500e-005 [14C] 2.710e-018 2.702e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.246 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.493e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.477 -124.476 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 4.825e-040 H2 2.412e-040 2.416e-040 -39.618 -39.617 0.001 O(0) 1.425e-013 O2 7.099e-014 7.110e-014 -13.149 -13.148 0.001 O[18O] 2.833e-016 2.837e-016 -15.548 -15.547 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.432 -126.432 0.001 [13C](4) 6.520e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -139.817 -139.816 0.001 [14C](4) 2.710e-018 H[14C]O3- 2.189e-018 2.003e-018 -17.660 -17.698 -0.039 [14C]O2 4.557e-019 4.564e-019 -18.341 -18.341 0.001 CaH[14C]O3+ 4.624e-020 4.242e-020 -19.335 -19.372 -0.037 H[14C][18O]O2- 4.368e-021 3.996e-021 -20.360 -20.398 -0.039 H[14C]O[18O]O- 4.368e-021 3.996e-021 -20.360 -20.398 -0.039 H[14C]O2[18O]- 4.368e-021 3.996e-021 -20.360 -20.398 -0.039 Ca[14C]O3 2.534e-021 2.539e-021 -20.596 -20.595 0.001 [14C]O[18O] 1.895e-021 1.898e-021 -20.722 -20.722 0.001 [14C]O3-2 1.299e-021 9.105e-022 -20.886 -21.041 -0.154 CaH[14C]O2[18O]+ 9.226e-023 8.464e-023 -22.035 -22.072 -0.037 CaH[14C][18O]O2+ 9.226e-023 8.464e-023 -22.035 -22.072 -0.037 CaH[14C]O[18O]O+ 9.226e-023 8.464e-023 -22.035 -22.072 -0.037 Ca[14C]O2[18O] 1.517e-023 1.520e-023 -22.819 -22.818 0.001 H[14C][18O]O[18O]- 8.714e-024 7.973e-024 -23.060 -23.098 -0.039 H[14C]O[18O]2- 8.714e-024 7.973e-024 -23.060 -23.098 -0.039 H[14C][18O]2O- 8.714e-024 7.973e-024 -23.060 -23.098 -0.039 [14C]O2[18O]-2 7.775e-024 5.450e-024 -23.109 -23.264 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 2.838e-016 O[18O] 2.833e-016 2.837e-016 -15.548 -15.547 0.001 [18O]2 2.826e-019 2.830e-019 -18.549 -18.548 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -22.24 -23.74 -1.50 [14C][18O]2 [14C]H4(g) -136.96 -139.82 -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) -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) -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) -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) -10.26 -13.15 -2.89 O2 O[18O](g) -12.96 -15.85 -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. Irreversible reaction defined in simulation 102. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 2.67e-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 -1.3963 permil R(14C) 4.27545e-016 0.036359 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(18O) O2(aq) 1.99520e-003 -4.9846 permil R(13C) CO2(aq) 1.10847e-002 -8.5423 permil R(14C) CO2(aq) 4.21443e-016 0.03584 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 0.083258 permil R(14C) HCO3- 4.28808e-016 0.036467 pmc R(18O) CO3-2 1.99520e-003 -4.9846 permil R(13C) CO3-2 1.11651e-002 -1.3519 permil R(14C) CO3-2 4.27578e-016 0.036362 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.12033e-002 2.0641 permil R(14C) Calcite 4.30508e-016 0.036611 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2469e-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 -1.763e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.520e-005 6.500e-005 [14C] 2.497e-018 2.489e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.228 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.493e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.335 -124.334 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.236e-040 H2 2.618e-040 2.622e-040 -39.582 -39.581 0.001 O(0) 1.211e-013 O2 6.029e-014 6.039e-014 -13.220 -13.219 0.001 O[18O] 2.406e-016 2.410e-016 -15.619 -15.618 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.290 -126.290 0.001 [13C](4) 6.520e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -139.710 -139.710 0.001 [14C](4) 2.497e-018 H[14C]O3- 2.017e-018 1.845e-018 -17.695 -17.734 -0.039 [14C]O2 4.198e-019 4.205e-019 -18.377 -18.376 0.001 CaH[14C]O3+ 4.260e-020 3.908e-020 -19.371 -19.408 -0.037 H[14C][18O]O2- 4.023e-021 3.681e-021 -20.395 -20.434 -0.039 H[14C]O[18O]O- 4.023e-021 3.681e-021 -20.395 -20.434 -0.039 H[14C]O2[18O]- 4.023e-021 3.681e-021 -20.395 -20.434 -0.039 Ca[14C]O3 2.335e-021 2.339e-021 -20.632 -20.631 0.001 [14C]O[18O] 1.746e-021 1.749e-021 -20.758 -20.757 0.001 [14C]O3-2 1.197e-021 8.388e-022 -20.922 -21.076 -0.154 CaH[14C]O2[18O]+ 8.499e-023 7.798e-023 -22.071 -22.108 -0.037 CaH[14C][18O]O2+ 8.499e-023 7.798e-023 -22.071 -22.108 -0.037 CaH[14C]O[18O]O+ 8.499e-023 7.798e-023 -22.071 -22.108 -0.037 Ca[14C]O2[18O] 1.398e-023 1.400e-023 -22.855 -22.854 0.001 H[14C]O[18O]2- 8.028e-024 7.345e-024 -23.095 -23.134 -0.039 H[14C][18O]2O- 8.028e-024 7.345e-024 -23.095 -23.134 -0.039 H[14C][18O]O[18O]- 8.028e-024 7.345e-024 -23.095 -23.134 -0.039 [14C]O2[18O]-2 7.163e-024 5.020e-024 -23.145 -23.299 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 2.411e-016 O[18O] 2.406e-016 2.410e-016 -15.619 -15.618 0.001 [18O]2 2.400e-019 2.404e-019 -18.620 -18.619 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -22.27 -23.78 -1.50 [14C][18O]2 [14C]H4(g) -136.85 -139.71 -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) -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) -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) -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] ------------------ 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. Irreversible reaction defined in simulation 103. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.3957 permil R(14C) 3.93864e-016 0.033495 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(18O) O2(aq) 1.99521e-003 -4.9844 permil R(13C) CO2(aq) 1.10847e-002 -8.5417 permil R(14C) CO2(aq) 3.88243e-016 0.033017 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 0.083871 permil R(14C) HCO3- 3.95028e-016 0.033594 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 3.93895e-016 0.033498 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.12033e-002 2.0647 permil R(14C) Calcite 3.96594e-016 0.033727 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -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 -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 -1.6543e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.520e-005 6.500e-005 [14C] 2.300e-018 2.293e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.197 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.493e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.086 -124.085 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 6.044e-040 H2 3.022e-040 3.027e-040 -39.520 -39.519 0.001 O(0) 9.084e-014 O2 4.524e-014 4.532e-014 -13.344 -13.344 0.001 O[18O] 1.805e-016 1.808e-016 -15.743 -15.743 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.041 -126.040 0.001 [13C](4) 6.520e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -139.497 -139.496 0.001 [14C](4) 2.300e-018 H[14C]O3- 1.858e-018 1.700e-018 -17.731 -17.770 -0.039 [14C]O2 3.867e-019 3.874e-019 -18.413 -18.412 0.001 CaH[14C]O3+ 3.924e-020 3.600e-020 -19.406 -19.444 -0.037 H[14C][18O]O2- 3.707e-021 3.391e-021 -20.431 -20.470 -0.039 H[14C]O[18O]O- 3.707e-021 3.391e-021 -20.431 -20.470 -0.039 H[14C]O2[18O]- 3.707e-021 3.391e-021 -20.431 -20.470 -0.039 Ca[14C]O3 2.151e-021 2.154e-021 -20.667 -20.667 0.001 [14C]O[18O] 1.608e-021 1.611e-021 -20.794 -20.793 0.001 [14C]O3-2 1.102e-021 7.727e-022 -20.958 -21.112 -0.154 CaH[14C]O2[18O]+ 7.830e-023 7.183e-023 -22.106 -22.144 -0.037 CaH[14C][18O]O2+ 7.830e-023 7.183e-023 -22.106 -22.144 -0.037 CaH[14C]O[18O]O+ 7.830e-023 7.183e-023 -22.106 -22.144 -0.037 Ca[14C]O2[18O] 1.287e-023 1.290e-023 -22.890 -22.890 0.001 H[14C][18O]2O- 7.395e-024 6.767e-024 -23.131 -23.170 -0.039 H[14C][18O]O[18O]- 7.395e-024 6.767e-024 -23.131 -23.170 -0.039 H[14C]O[18O]2- 7.395e-024 6.767e-024 -23.131 -23.170 -0.039 [14C]O2[18O]-2 6.599e-024 4.625e-024 -23.181 -23.335 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 1.809e-016 O[18O] 1.805e-016 1.808e-016 -15.743 -15.743 0.001 [18O]2 1.801e-019 1.804e-019 -18.744 -18.744 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -22.31 -23.81 -1.50 [14C][18O]2 [14C]H4(g) -136.64 -139.50 -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) -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) -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) -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) -10.45 -13.34 -2.89 O2 O[18O](g) -13.15 -16.04 -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. Irreversible reaction defined in simulation 104. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -1.3951 permil R(14C) 3.62837e-016 0.030856 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) 1.10847e-002 -8.5411 permil R(14C) CO2(aq) 3.57659e-016 0.030416 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 0.084437 permil R(14C) HCO3- 3.63909e-016 0.030948 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 3.62865e-016 0.030859 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.12033e-002 2.0653 permil R(14C) Calcite 3.65352e-016 0.03107 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2338e-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 -1.5813e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.520e-005 6.500e-005 [14C] 2.119e-018 2.113e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.193 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.524e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.051 -124.050 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 6.167e-040 H2 3.084e-040 3.089e-040 -39.511 -39.510 0.001 O(0) 8.724e-014 O2 4.345e-014 4.352e-014 -13.362 -13.361 0.001 O[18O] 1.734e-016 1.737e-016 -15.761 -15.760 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.006 -126.005 0.001 [13C](4) 6.520e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -139.497 -139.496 0.001 [14C](4) 2.119e-018 H[14C]O3- 1.711e-018 1.566e-018 -17.767 -17.805 -0.039 [14C]O2 3.563e-019 3.569e-019 -18.448 -18.448 0.001 CaH[14C]O3+ 3.615e-020 3.317e-020 -19.442 -19.479 -0.037 H[14C][18O]O2- 3.415e-021 3.124e-021 -20.467 -20.505 -0.039 H[14C]O[18O]O- 3.415e-021 3.124e-021 -20.467 -20.505 -0.039 H[14C]O2[18O]- 3.415e-021 3.124e-021 -20.467 -20.505 -0.039 Ca[14C]O3 1.981e-021 1.985e-021 -20.703 -20.702 0.001 [14C]O[18O] 1.481e-021 1.484e-021 -20.829 -20.829 0.001 [14C]O3-2 1.016e-021 7.118e-022 -20.993 -21.148 -0.154 CaH[14C]O2[18O]+ 7.213e-023 6.617e-023 -22.142 -22.179 -0.037 CaH[14C][18O]O2+ 7.213e-023 6.617e-023 -22.142 -22.179 -0.037 CaH[14C]O[18O]O+ 7.213e-023 6.617e-023 -22.142 -22.179 -0.037 Ca[14C]O2[18O] 1.186e-023 1.188e-023 -22.926 -22.925 0.001 H[14C][18O]O[18O]- 6.813e-024 6.234e-024 -23.167 -23.205 -0.039 H[14C]O[18O]2- 6.813e-024 6.234e-024 -23.167 -23.205 -0.039 H[14C][18O]2O- 6.813e-024 6.234e-024 -23.167 -23.205 -0.039 [14C]O2[18O]-2 6.079e-024 4.261e-024 -23.216 -23.371 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 1.737e-016 O[18O] 1.734e-016 1.737e-016 -15.761 -15.760 0.001 [18O]2 1.730e-019 1.732e-019 -18.762 -18.761 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -22.34 -23.85 -1.50 [14C][18O]2 [14C]H4(g) -136.64 -139.50 -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) -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) -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) -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 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. Irreversible reaction defined in simulation 105. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 4.30e-028 2.86e-024 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99521e-003 -4.9826 permil R(13C) 1.11646e-002 -1.3946 permil R(14C) 3.34254e-016 0.028426 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) 1.10847e-002 -8.5406 permil R(14C) CO2(aq) 3.29484e-016 0.02802 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 0.084958 permil R(14C) HCO3- 3.35242e-016 0.02851 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 3.34280e-016 0.028428 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.12033e-002 2.0658 permil R(14C) Calcite 3.36571e-016 0.028623 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.273e-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 -1.7539e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.520e-005 6.500e-005 [14C] 1.952e-018 1.946e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.207 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.533e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.165 -124.165 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.773e-040 H2 2.887e-040 2.891e-040 -39.540 -39.539 0.001 O(0) 9.957e-014 O2 4.959e-014 4.967e-014 -13.305 -13.304 0.001 O[18O] 1.979e-016 1.982e-016 -15.704 -15.703 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.121 -126.120 0.001 [13C](4) 6.520e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -139.647 -139.647 0.001 [14C](4) 1.952e-018 H[14C]O3- 1.577e-018 1.443e-018 -17.802 -17.841 -0.039 [14C]O2 3.282e-019 3.287e-019 -18.484 -18.483 0.001 CaH[14C]O3+ 3.330e-020 3.055e-020 -19.478 -19.515 -0.037 H[14C][18O]O2- 3.146e-021 2.878e-021 -20.502 -20.541 -0.039 H[14C]O[18O]O- 3.146e-021 2.878e-021 -20.502 -20.541 -0.039 H[14C]O2[18O]- 3.146e-021 2.878e-021 -20.502 -20.541 -0.039 Ca[14C]O3 1.825e-021 1.828e-021 -20.739 -20.738 0.001 [14C]O[18O] 1.365e-021 1.367e-021 -20.865 -20.864 0.001 [14C]O3-2 9.355e-022 6.557e-022 -21.029 -21.183 -0.154 CaH[14C]O2[18O]+ 6.645e-023 6.096e-023 -22.178 -22.215 -0.037 CaH[14C][18O]O2+ 6.645e-023 6.096e-023 -22.178 -22.215 -0.037 CaH[14C]O[18O]O+ 6.645e-023 6.096e-023 -22.178 -22.215 -0.037 Ca[14C]O2[18O] 1.093e-023 1.094e-023 -22.962 -22.961 0.001 H[14C]O[18O]2- 6.276e-024 5.743e-024 -23.202 -23.241 -0.039 H[14C][18O]2O- 6.276e-024 5.743e-024 -23.202 -23.241 -0.039 H[14C][18O]O[18O]- 6.276e-024 5.743e-024 -23.202 -23.241 -0.039 [14C]O2[18O]-2 5.600e-024 3.925e-024 -23.252 -23.406 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 1.983e-016 O[18O] 1.979e-016 1.982e-016 -15.704 -15.703 0.001 [18O]2 1.974e-019 1.977e-019 -18.705 -18.704 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -22.38 -23.88 -1.50 [14C][18O]2 [14C]H4(g) -136.79 -139.65 -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) -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) -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) -121.30 -124.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.39 -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 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. Irreversible reaction defined in simulation 106. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 9.38e-022 9.38e-022 1.88e-018 Ca[14C]O[18O]2(s) 1.93e-024 1.92e-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 -1.3941 permil R(14C) 3.07923e-016 0.026186 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) 1.10847e-002 -8.5401 permil R(14C) CO2(aq) 3.03528e-016 0.025813 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 0.085438 permil R(14C) HCO3- 3.08833e-016 0.026264 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 3.07947e-016 0.026188 pmc R(18O) Calcite 2.05265e-003 23.663 permil R(13C) Calcite 1.12033e-002 2.0663 permil R(14C) Calcite 3.10057e-016 0.026368 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2636e-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 -1.605e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles [13C] 6.520e-005 6.500e-005 [14C] 1.798e-018 1.793e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.168 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.533e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.855 -123.855 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 6.901e-040 H2 3.450e-040 3.456e-040 -39.462 -39.461 0.001 O(0) 6.968e-014 O2 3.470e-014 3.476e-014 -13.460 -13.459 0.001 O[18O] 1.385e-016 1.387e-016 -15.859 -15.858 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.811 -125.810 0.001 [13C](4) 6.520e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -139.373 -139.372 0.001 [14C](4) 1.798e-018 H[14C]O3- 1.452e-018 1.329e-018 -17.838 -17.877 -0.039 [14C]O2 3.023e-019 3.028e-019 -18.519 -18.519 0.001 CaH[14C]O3+ 3.068e-020 2.815e-020 -19.513 -19.551 -0.037 H[14C][18O]O2- 2.898e-021 2.651e-021 -20.538 -20.577 -0.039 H[14C]O[18O]O- 2.898e-021 2.651e-021 -20.538 -20.577 -0.039 H[14C]O2[18O]- 2.898e-021 2.651e-021 -20.538 -20.577 -0.039 Ca[14C]O3 1.682e-021 1.684e-021 -20.774 -20.774 0.001 [14C]O[18O] 1.257e-021 1.259e-021 -20.901 -20.900 0.001 [14C]O3-2 8.619e-022 6.041e-022 -21.065 -21.219 -0.154 CaH[14C]O2[18O]+ 6.121e-023 5.616e-023 -22.213 -22.251 -0.037 CaH[14C][18O]O2+ 6.121e-023 5.616e-023 -22.213 -22.251 -0.037 CaH[14C]O[18O]O+ 6.121e-023 5.616e-023 -22.213 -22.251 -0.037 Ca[14C]O2[18O] 1.007e-023 1.008e-023 -22.997 -22.996 0.001 H[14C][18O]2O- 5.782e-024 5.290e-024 -23.238 -23.277 -0.039 H[14C][18O]O[18O]- 5.782e-024 5.290e-024 -23.238 -23.277 -0.039 H[14C]O[18O]2- 5.782e-024 5.290e-024 -23.238 -23.277 -0.039 [14C]O2[18O]-2 5.159e-024 3.616e-024 -23.287 -23.442 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 1.388e-016 O[18O] 1.385e-016 1.387e-016 -15.859 -15.858 0.001 [18O]2 1.381e-019 1.384e-019 -18.860 -18.859 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.95 -125.81 -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) -22.42 -23.92 -1.50 [14C][18O]2 [14C]H4(g) -136.51 -139.37 -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) -16.57 -18.86 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -23.58 -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) -120.99 -123.85 -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) -36.31 -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) -10.57 -13.46 -2.89 O2 O[18O](g) -13.27 -16.16 -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. Irreversible reaction defined in simulation 107. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 8.64e-022 8.64e-022 1.73e-018 Ca[14C]O[18O]2(s) 1.77e-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 -1.3937 permil R(14C) 2.83666e-016 0.024124 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) 1.10847e-002 -8.5397 permil R(14C) CO2(aq) 2.79617e-016 0.023779 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 0.08588 permil R(14C) HCO3- 2.84504e-016 0.024195 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 2.83688e-016 0.024125 pmc R(18O) Calcite 2.05265e-003 23.663 permil R(13C) Calcite 1.12033e-002 2.0667 permil R(14C) Calcite 2.85632e-016 0.024291 pmc --------------------------------Isotope Alphas--------------------------------- 1000ln(Alpha) ---------------------- Isotope Ratio Solution alpha Solution 25.0 C Alpha 18O OH-/H2O(l) 0.96293 -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 -3.4417e-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 -1.4824e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.520e-005 6.500e-005 [14C] 1.656e-018 1.652e-018 [18O] 1.109e-001 1.106e-001 C 5.839e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.106 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.839e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.533e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.356 -123.356 0.001 C(4) 5.839e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.977e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 9.197e-040 H2 4.599e-040 4.606e-040 -39.337 -39.337 0.001 O(0) 3.923e-014 O2 1.954e-014 1.957e-014 -13.709 -13.708 0.001 O[18O] 7.796e-017 7.808e-017 -16.108 -16.107 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.312 -125.311 0.001 [13C](4) 6.520e-005 H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 [13C]O[18O] 4.591e-008 4.599e-008 -7.338 -7.337 0.001 [13C]O3-2 3.125e-008 2.190e-008 -7.505 -7.660 -0.154 CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 [13C]O2[18O]-2 1.870e-010 1.311e-010 -9.728 -9.882 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.910 -138.909 0.001 [14C](4) 1.656e-018 H[14C]O3- 1.338e-018 1.224e-018 -17.874 -17.912 -0.039 [14C]O2 2.785e-019 2.790e-019 -18.555 -18.554 0.001 CaH[14C]O3+ 2.826e-020 2.593e-020 -19.549 -19.586 -0.037 H[14C][18O]O2- 2.669e-021 2.443e-021 -20.574 -20.612 -0.039 H[14C]O[18O]O- 2.669e-021 2.443e-021 -20.574 -20.612 -0.039 H[14C]O2[18O]- 2.669e-021 2.443e-021 -20.574 -20.612 -0.039 Ca[14C]O3 1.549e-021 1.552e-021 -20.810 -20.809 0.001 [14C]O[18O] 1.158e-021 1.160e-021 -20.936 -20.935 0.001 [14C]O3-2 7.940e-022 5.565e-022 -21.100 -21.255 -0.154 CaH[14C]O2[18O]+ 5.639e-023 5.174e-023 -22.249 -22.286 -0.037 CaH[14C][18O]O2+ 5.639e-023 5.174e-023 -22.249 -22.286 -0.037 CaH[14C]O[18O]O+ 5.639e-023 5.174e-023 -22.249 -22.286 -0.037 Ca[14C]O2[18O] 9.272e-024 9.287e-024 -23.033 -23.032 0.001 H[14C][18O]O[18O]- 5.326e-024 4.873e-024 -23.274 -23.312 -0.039 H[14C]O[18O]2- 5.326e-024 4.873e-024 -23.274 -23.312 -0.039 H[14C][18O]2O- 5.326e-024 4.873e-024 -23.274 -23.312 -0.039 [14C]O2[18O]-2 4.752e-024 3.331e-024 -23.323 -23.477 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 7.811e-017 O[18O] 7.796e-017 7.808e-017 -16.108 -16.107 0.001 [18O]2 7.777e-020 7.790e-020 -19.109 -19.108 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.45 -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) -22.45 -23.95 -1.50 [14C][18O]2 [14C]H4(g) -136.05 -138.91 -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) -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) -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) -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) -10.82 -13.71 -2.89 O2 O[18O](g) -13.52 -16.41 -2.89 O[18O] ------------------ End of simulation. ------------------ -------------------------------------- Reading input data for simulation 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) = 1.451e-018 Total CO2 (mol/kg) = 3.444e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.451e-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 Species Molality Activity Molality Activity Gamma H3O+ 3.919e-005 3.891e-005 -4.407 -4.410 -0.003 OH- 2.591e-010 2.573e-010 -9.586 -9.590 -0.003 H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -93.357 -93.357 0.000 C(4) 3.444e-003 CO2 3.405e-003 3.405e-003 -2.468 -2.468 0.000 HCO3- 3.919e-005 3.890e-005 -4.407 -4.410 -0.003 H(0) 2.144e-032 H2 1.072e-032 1.072e-032 -31.970 -31.970 0.000 O(0) 7.256e-029 O2 3.628e-029 3.628e-029 -28.440 -28.440 0.000 ------------------------------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. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -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 -7.2702e-009 0 Alpha 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-011 0 -----------------------------Solution composition------------------------------ Elements Molality Moles [13C] 4.280e-005 4.267e-005 [14C] 4.061e-015 4.049e-015 [18O] 1.109e-001 1.105e-001 C 3.912e-003 3.901e-003 Ca 5.014e-004 5.000e-004 ----------------------------Description of solution---------------------------- pH = 5.864 Charge balance pe = 0.216 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) = 2.286e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 18 Total H = 1.110126e+002 Total O = 5.540414e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.426e-006 1.369e-006 -5.846 -5.864 -0.018 OH- 7.606e-009 7.283e-009 -8.119 -8.138 -0.019 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.688e-027 CH4 1.688e-027 1.688e-027 -26.773 -26.773 0.000 C(4) 3.912e-003 CO2 2.907e-003 2.908e-003 -2.537 -2.536 0.000 HCO3- 9.821e-004 9.406e-004 -3.008 -3.027 -0.019 CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 CaHCO3+ 5.242e-006 5.024e-006 -5.281 -5.299 -0.018 HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 CO3-2 3.822e-008 3.216e-008 -7.418 -7.493 -0.075 CaCO3 2.261e-008 2.261e-008 -7.646 -7.646 0.000 C[18O]2 1.257e-008 1.257e-008 -7.901 -7.901 0.000 CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 Ca 5.014e-004 Ca+2 4.961e-004 4.185e-004 -3.304 -3.378 -0.074 CaHCO3+ 5.242e-006 5.024e-006 -5.281 -5.299 -0.018 CaH[13C]O3+ 5.771e-008 5.532e-008 -7.239 -7.257 -0.018 CaCO3 2.261e-008 2.261e-008 -7.646 -7.646 0.000 CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 H(0) 9.860e-016 H2 4.930e-016 4.931e-016 -15.307 -15.307 0.000 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -61.768 -61.768 0.000 O[18O] 0.000e+000 0.000e+000 -64.167 -64.167 0.000 [13C](-4) 1.842e-029 [13C]H4 1.842e-029 1.843e-029 -28.735 -28.734 0.000 [13C](4) 4.280e-005 [13C]O2 3.173e-005 3.174e-005 -4.499 -4.498 0.000 H[13C]O3- 1.081e-005 1.036e-005 -4.966 -4.985 -0.019 [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 CaH[13C]O3+ 5.771e-008 5.532e-008 -7.239 -7.257 -0.018 H[13C]O[18O]O- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 H[13C]O2[18O]- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 H[13C][18O]O2- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 [13C]O3-2 4.202e-010 3.536e-010 -9.377 -9.451 -0.075 Ca[13C]O3 2.485e-010 2.486e-010 -9.605 -9.604 0.000 [13C][18O]2 1.372e-010 1.372e-010 -9.863 -9.863 0.000 CaH[13C]O2[18O]+ 1.151e-010 1.104e-010 -9.939 -9.957 -0.018 CaH[13C]O[18O]O+ 1.151e-010 1.104e-010 -9.939 -9.957 -0.018 CaH[13C][18O]O2+ 1.151e-010 1.104e-010 -9.939 -9.957 -0.018 H[13C][18O]2O- 4.304e-011 4.123e-011 -10.366 -10.385 -0.019 H[13C][18O]O[18O]- 4.304e-011 4.123e-011 -10.366 -10.385 -0.019 H[13C]O[18O]2- 4.304e-011 4.123e-011 -10.366 -10.385 -0.019 [14C](-4) 1.744e-039 [14C]H4 1.744e-039 1.745e-039 -38.758 -38.758 0.000 [14C](4) 4.061e-015 [14C]O2 3.004e-015 3.005e-015 -14.522 -14.522 0.000 H[14C]O3- 1.033e-015 9.891e-016 -14.986 -15.005 -0.019 [14C]O[18O] 1.249e-017 1.250e-017 -16.903 -16.903 0.000 CaH[14C]O3+ 5.512e-018 5.283e-018 -17.259 -17.277 -0.018 H[14C][18O]O2- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 H[14C]O[18O]O- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 H[14C]O2[18O]- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 [14C]O3-2 4.007e-020 3.372e-020 -19.397 -19.472 -0.075 Ca[14C]O3 2.370e-020 2.371e-020 -19.625 -19.625 0.000 [14C][18O]2 1.299e-020 1.299e-020 -19.887 -19.886 0.000 CaH[14C]O2[18O]+ 1.100e-020 1.054e-020 -19.959 -19.977 -0.018 CaH[14C][18O]O2+ 1.100e-020 1.054e-020 -19.959 -19.977 -0.018 CaH[14C]O[18O]O+ 1.100e-020 1.054e-020 -19.959 -19.977 -0.018 H[14C]O[18O]2- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 H[14C][18O]O[18O]- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 H[14C][18O]2O- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -64.167 -64.167 0.000 [18O]2 0.000e+000 0.000e+000 -67.168 -67.168 0.000 ------------------------------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) -25.87 -28.73 -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) -35.90 -38.76 -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) -64.88 -67.17 -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) -23.91 -26.77 -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) -12.16 -15.31 -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) -58.88 -61.77 -2.89 O2 O[18O](g) -61.58 -64.47 -2.89 O[18O] Reaction step 2. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.2656e-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 -2.9771e-009 0 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 [13C] 4.835e-005 4.821e-005 [14C] 4.061e-015 4.049e-015 [18O] 1.109e-001 1.105e-001 C 4.408e-003 4.396e-003 Ca 1.003e-003 1.000e-003 ----------------------------Description of solution---------------------------- pH = 6.235 Charge balance pe = 11.764 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) = 2.286e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 18 Total H = 1.110126e+002 Total O = 5.540564e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 6.145e-007 5.816e-007 -6.211 -6.235 -0.024 OH- 1.821e-008 1.715e-008 -7.740 -7.766 -0.026 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.210 -122.210 0.000 C(4) 4.408e-003 CO2 2.414e-003 2.416e-003 -2.617 -2.617 0.000 HCO3- 1.953e-003 1.840e-003 -2.709 -2.735 -0.026 CaHCO3+ 1.937e-005 1.827e-005 -4.713 -4.738 -0.025 CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 CaCO3 1.935e-007 1.936e-007 -6.713 -6.713 0.000 CO3-2 1.879e-007 1.481e-007 -6.726 -6.829 -0.103 CaHCO2[18O]+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 CaHC[18O]O2+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 CaHCO[18O]O+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 C[18O]2 1.044e-008 1.044e-008 -7.981 -7.981 0.000 HCO[18O]2- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 HC[18O]O[18O]- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 HC[18O]2O- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 Ca 1.003e-003 Ca+2 9.830e-004 7.783e-004 -3.007 -3.109 -0.101 CaHCO3+ 1.937e-005 1.827e-005 -4.713 -4.738 -0.025 CaH[13C]O3+ 2.135e-007 2.014e-007 -6.671 -6.696 -0.025 CaCO3 1.935e-007 1.936e-007 -6.713 -6.713 0.000 CaHCO2[18O]+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 CaHC[18O]O2+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 CaHCO[18O]O+ 3.864e-008 3.646e-008 -7.413 -7.438 -0.025 Ca[13C]O3 2.129e-009 2.131e-009 -8.672 -8.671 0.000 CaCO2[18O] 1.158e-009 1.159e-009 -8.936 -8.936 0.000 H(0) 1.428e-039 H2 7.138e-040 7.142e-040 -39.146 -39.146 0.000 O(0) 1.633e-014 O2 8.134e-015 8.139e-015 -14.090 -14.089 0.000 O[18O] 3.246e-017 3.248e-017 -16.489 -16.488 0.000 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.171 -124.171 0.000 [13C](4) 4.835e-005 [13C]O2 2.638e-005 2.639e-005 -4.579 -4.578 0.000 H[13C]O3- 2.152e-005 2.028e-005 -4.667 -4.693 -0.026 CaH[13C]O3+ 2.135e-007 2.014e-007 -6.671 -6.696 -0.025 [13C]O[18O] 1.097e-007 1.098e-007 -6.960 -6.960 0.000 H[13C]O2[18O]- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 H[13C][18O]O2- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 H[13C]O[18O]O- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 Ca[13C]O3 2.129e-009 2.131e-009 -8.672 -8.671 0.000 [13C]O3-2 2.068e-009 1.630e-009 -8.684 -8.788 -0.103 CaH[13C]O2[18O]+ 4.259e-010 4.018e-010 -9.371 -9.396 -0.025 CaH[13C]O[18O]O+ 4.259e-010 4.018e-010 -9.371 -9.396 -0.025 CaH[13C][18O]O2+ 4.259e-010 4.018e-010 -9.371 -9.396 -0.025 [13C][18O]2 1.140e-010 1.141e-010 -9.943 -9.943 0.000 H[13C][18O]2O- 8.566e-011 8.071e-011 -10.067 -10.093 -0.026 H[13C][18O]O[18O]- 8.566e-011 8.071e-011 -10.067 -10.093 -0.026 H[13C]O[18O]2- 8.566e-011 8.071e-011 -10.067 -10.093 -0.026 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -134.249 -134.249 0.000 [14C](4) 4.061e-015 [14C]O2 2.207e-015 2.208e-015 -14.656 -14.656 0.000 H[14C]O3- 1.816e-015 1.711e-015 -14.741 -14.767 -0.026 CaH[14C]O3+ 1.801e-017 1.699e-017 -16.744 -16.770 -0.025 [14C]O[18O] 9.176e-018 9.182e-018 -17.037 -17.037 0.000 H[14C]O[18O]O- 3.623e-018 3.414e-018 -17.441 -17.467 -0.026 H[14C]O2[18O]- 3.623e-018 3.414e-018 -17.441 -17.467 -0.026 H[14C][18O]O2- 3.623e-018 3.414e-018 -17.441 -17.467 -0.026 Ca[14C]O3 1.794e-019 1.796e-019 -18.746 -18.746 0.000 [14C]O3-2 1.743e-019 1.373e-019 -18.759 -18.862 -0.103 CaH[14C]O[18O]O+ 3.594e-020 3.391e-020 -19.444 -19.470 -0.025 CaH[14C]O2[18O]+ 3.594e-020 3.391e-020 -19.444 -19.470 -0.025 CaH[14C][18O]O2+ 3.594e-020 3.391e-020 -19.444 -19.470 -0.025 [14C][18O]2 9.539e-021 9.545e-021 -20.021 -20.020 0.000 H[14C][18O]O[18O]- 7.229e-021 6.811e-021 -20.141 -20.167 -0.026 H[14C][18O]2O- 7.229e-021 6.811e-021 -20.141 -20.167 -0.026 H[14C]O[18O]2- 7.229e-021 6.811e-021 -20.141 -20.167 -0.026 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 [18O](0) 3.252e-017 O[18O] 3.246e-017 3.248e-017 -16.489 -16.488 0.000 [18O]2 3.238e-020 3.240e-020 -19.490 -19.489 0.000 ------------------------------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) -121.31 -124.17 -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) -131.39 -134.25 -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) -17.20 -19.49 -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) -119.35 -122.21 -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) -36.00 -39.15 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.20 -14.09 -2.89 O2 O[18O](g) -13.90 -16.79 -2.89 O[18O] Reaction step 3. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.2478e-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 -1.8384e-009 0 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 [13C] 5.391e-005 5.375e-005 [14C] 4.061e-015 4.049e-015 [18O] 1.109e-001 1.105e-001 C 4.904e-003 4.890e-003 Ca 1.504e-003 1.500e-003 ----------------------------Description of solution---------------------------- pH = 6.503 Charge balance pe = 11.306 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) = 5.421e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+002 Total O = 5.540714e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 3.351e-007 3.139e-007 -6.475 -6.503 -0.028 OH- 3.415e-008 3.176e-008 -7.467 -7.498 -0.031 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -120.789 -120.789 0.000 C(4) 4.904e-003 HCO3- 2.915e-003 2.713e-003 -2.535 -2.566 -0.031 CO2 1.921e-003 1.923e-003 -2.716 -2.716 0.000 CaHCO3+ 4.104e-005 3.827e-005 -4.387 -4.417 -0.030 CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 HCO2[18O]- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 HC[18O]O2- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 HCO[18O]O- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 CaCO3 7.505e-007 7.513e-007 -6.125 -6.124 0.000 CO3-2 5.389e-007 4.047e-007 -6.269 -6.393 -0.124 CaHCO2[18O]+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 CaHCO[18O]O+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 CaHC[18O]O2+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 HC[18O]2O- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 HCO[18O]2- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 HC[18O]O[18O]- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 C[18O]2 8.305e-009 8.314e-009 -8.081 -8.080 0.000 Ca 1.504e-003 Ca+2 1.462e-003 1.105e-003 -2.835 -2.957 -0.121 CaHCO3+ 4.104e-005 3.827e-005 -4.387 -4.417 -0.030 CaCO3 7.505e-007 7.513e-007 -6.125 -6.124 0.000 CaH[13C]O3+ 4.526e-007 4.221e-007 -6.344 -6.375 -0.030 CaHCO2[18O]+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 CaHC[18O]O2+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 CaHCO[18O]O+ 8.187e-008 7.635e-008 -7.087 -7.117 -0.030 Ca[13C]O3 8.266e-009 8.275e-009 -8.083 -8.082 0.000 CaCO2[18O] 4.492e-009 4.497e-009 -8.348 -8.347 0.000 H(0) 3.423e-039 H2 1.711e-039 1.713e-039 -38.767 -38.766 0.000 O(0) 2.838e-015 O2 1.413e-015 1.415e-015 -14.850 -14.849 0.000 O[18O] 5.640e-018 5.646e-018 -17.249 -17.248 0.000 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -122.750 -122.750 0.000 [13C](4) 5.391e-005 H[13C]O3- 3.215e-005 2.993e-005 -4.493 -4.524 -0.031 [13C]O2 2.101e-005 2.103e-005 -4.678 -4.677 0.000 CaH[13C]O3+ 4.526e-007 4.221e-007 -6.344 -6.375 -0.030 [13C]O[18O] 8.736e-008 8.745e-008 -7.059 -7.058 0.000 H[13C]O2[18O]- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 H[13C][18O]O2- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 H[13C]O[18O]O- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 Ca[13C]O3 8.266e-009 8.275e-009 -8.083 -8.082 0.000 [13C]O3-2 5.935e-009 4.457e-009 -8.227 -8.351 -0.124 CaH[13C]O[18O]O+ 9.031e-010 8.422e-010 -9.044 -9.075 -0.030 CaH[13C][18O]O2+ 9.031e-010 8.422e-010 -9.044 -9.075 -0.030 CaH[13C]O2[18O]+ 9.031e-010 8.422e-010 -9.044 -9.075 -0.030 H[13C]O[18O]2- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 H[13C][18O]2O- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 H[13C][18O]O[18O]- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 [13C][18O]2 9.082e-011 9.091e-011 -10.042 -10.041 0.000 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -132.876 -132.875 0.000 [14C](4) 4.061e-015 H[14C]O3- 2.430e-015 2.262e-015 -14.614 -14.645 -0.031 [14C]O2 1.574e-015 1.576e-015 -14.803 -14.802 0.000 CaH[14C]O3+ 3.421e-017 3.191e-017 -16.466 -16.496 -0.030 [14C]O[18O] 6.547e-018 6.553e-018 -17.184 -17.184 0.000 H[14C]O[18O]O- 4.849e-018 4.514e-018 -17.314 -17.345 -0.031 H[14C]O2[18O]- 4.849e-018 4.514e-018 -17.314 -17.345 -0.031 H[14C][18O]O2- 4.849e-018 4.514e-018 -17.314 -17.345 -0.031 Ca[14C]O3 6.239e-019 6.246e-019 -18.205 -18.204 0.000 [14C]O3-2 4.480e-019 3.364e-019 -18.349 -18.473 -0.124 CaH[14C]O2[18O]+ 6.826e-020 6.366e-020 -19.166 -19.196 -0.030 CaH[14C][18O]O2+ 6.826e-020 6.366e-020 -19.166 -19.196 -0.030 CaH[14C]O[18O]O+ 6.826e-020 6.366e-020 -19.166 -19.196 -0.030 H[14C]O[18O]2- 9.674e-021 9.006e-021 -20.014 -20.045 -0.031 H[14C][18O]O[18O]- 9.674e-021 9.006e-021 -20.014 -20.045 -0.031 H[14C][18O]2O- 9.674e-021 9.006e-021 -20.014 -20.045 -0.031 [14C][18O]2 6.806e-021 6.813e-021 -20.167 -20.167 0.000 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 HC[18O]O2- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 HCO[18O]O- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 HCO2[18O]- 5.816e-006 5.414e-006 -5.235 -5.267 -0.031 [18O](0) 5.651e-018 O[18O] 5.640e-018 5.646e-018 -17.249 -17.248 0.000 [18O]2 5.626e-021 5.632e-021 -20.250 -20.249 0.000 ------------------------------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) -119.89 -122.75 -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) -130.02 -132.88 -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) -17.96 -20.25 -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) -117.93 -120.79 -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) -35.62 -38.77 -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) -11.96 -14.85 -2.89 O2 O[18O](g) -14.66 -17.55 -2.89 O[18O] Reaction step 4. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.2718e-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 -1.6024e-009 0 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 [13C] 5.947e-005 5.929e-005 [14C] 4.061e-015 4.049e-015 [18O] 1.109e-001 1.106e-001 C 5.400e-003 5.384e-003 Ca 2.006e-003 2.000e-003 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance pe = 11.269 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) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+002 Total O = 5.540863e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.913e-007 1.778e-007 -6.718 -6.750 -0.032 OH- 6.090e-008 5.607e-008 -7.215 -7.251 -0.036 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.595 -122.594 0.001 C(4) 5.400e-003 HCO3- 3.868e-003 3.566e-003 -2.413 -2.448 -0.035 CO2 1.430e-003 1.432e-003 -2.845 -2.844 0.001 CaHCO3+ 6.934e-005 6.406e-005 -4.159 -4.193 -0.034 HCO2[18O]- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 HC[18O]O2- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 HCO[18O]O- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 CaCO3 2.217e-006 2.220e-006 -5.654 -5.654 0.001 CO3-2 1.300e-006 9.387e-007 -5.886 -6.027 -0.141 CaHCO2[18O]+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 CaHC[18O]O2+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 CaHCO[18O]O+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 HC[18O]2O- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 HCO[18O]2- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 HC[18O]O[18O]- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 CaCO2[18O] 1.327e-008 1.329e-008 -7.877 -7.877 0.001 CO2[18O]-2 7.781e-009 5.619e-009 -8.109 -8.250 -0.141 C[18O]2 6.180e-009 6.189e-009 -8.209 -8.208 0.001 Ca 2.006e-003 Ca+2 1.933e-003 1.408e-003 -2.714 -2.851 -0.138 CaHCO3+ 6.934e-005 6.406e-005 -4.159 -4.193 -0.034 CaCO3 2.217e-006 2.220e-006 -5.654 -5.654 0.001 CaH[13C]O3+ 7.653e-007 7.071e-007 -6.116 -6.151 -0.034 CaHCO2[18O]+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 CaHC[18O]O2+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 CaHCO[18O]O+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 Ca[13C]O3 2.444e-008 2.447e-008 -7.612 -7.611 0.001 CaCO2[18O] 1.327e-008 1.329e-008 -7.877 -7.877 0.001 H(0) 1.303e-039 H2 6.514e-040 6.523e-040 -39.186 -39.186 0.001 O(0) 1.957e-014 O2 9.744e-015 9.757e-015 -14.011 -14.011 0.001 O[18O] 3.888e-017 3.893e-017 -16.410 -16.410 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.556 -124.555 0.001 [13C](4) 5.947e-005 H[13C]O3- 4.269e-005 3.935e-005 -4.370 -4.405 -0.035 [13C]O2 1.564e-005 1.566e-005 -4.806 -4.805 0.001 CaH[13C]O3+ 7.653e-007 7.071e-007 -6.116 -6.151 -0.034 H[13C]O2[18O]- 8.518e-008 7.852e-008 -7.070 -7.105 -0.035 H[13C][18O]O2- 8.518e-008 7.852e-008 -7.070 -7.105 -0.035 H[13C]O[18O]O- 8.518e-008 7.852e-008 -7.070 -7.105 -0.035 [13C]O[18O] 6.505e-008 6.514e-008 -7.187 -7.186 0.001 Ca[13C]O3 2.444e-008 2.447e-008 -7.612 -7.611 0.001 [13C]O3-2 1.433e-008 1.035e-008 -7.844 -7.985 -0.141 CaH[13C][18O]O2+ 1.527e-009 1.411e-009 -8.816 -8.851 -0.034 CaH[13C]O2[18O]+ 1.527e-009 1.411e-009 -8.816 -8.851 -0.034 CaH[13C]O[18O]O+ 1.527e-009 1.411e-009 -8.816 -8.851 -0.034 H[13C]O[18O]2- 1.699e-010 1.567e-010 -9.770 -9.805 -0.035 H[13C][18O]2O- 1.699e-010 1.567e-010 -9.770 -9.805 -0.035 H[13C][18O]O[18O]- 1.699e-010 1.567e-010 -9.770 -9.805 -0.035 Ca[13C]O2[18O] 1.463e-010 1.465e-010 -9.835 -9.834 0.001 [13C]O2[18O]-2 8.576e-011 6.193e-011 -10.067 -10.208 -0.141 [13C][18O]2 6.763e-011 6.772e-011 -10.170 -10.169 0.001 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -134.724 -134.724 0.001 [14C](4) 4.061e-015 H[14C]O3- 2.922e-015 2.694e-015 -14.534 -14.570 -0.035 [14C]O2 1.062e-015 1.063e-015 -14.974 -14.973 0.001 CaH[14C]O3+ 5.238e-017 4.840e-017 -16.281 -16.315 -0.034 H[14C][18O]O2- 5.831e-018 5.375e-018 -17.234 -17.270 -0.035 H[14C]O[18O]O- 5.831e-018 5.375e-018 -17.234 -17.270 -0.035 H[14C]O2[18O]- 5.831e-018 5.375e-018 -17.234 -17.270 -0.035 [14C]O[18O] 4.414e-018 4.420e-018 -17.355 -17.355 0.001 Ca[14C]O3 1.670e-018 1.673e-018 -17.777 -17.777 0.001 [14C]O3-2 9.793e-019 7.072e-019 -18.009 -18.150 -0.141 CaH[14C]O2[18O]+ 1.045e-019 9.657e-020 -18.981 -19.015 -0.034 CaH[14C][18O]O2+ 1.045e-019 9.657e-020 -18.981 -19.015 -0.034 CaH[14C]O[18O]O+ 1.045e-019 9.657e-020 -18.981 -19.015 -0.034 H[14C][18O]O[18O]- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 H[14C][18O]2O- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 H[14C]O[18O]2- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 Ca[14C]O2[18O] 9.997e-021 1.001e-020 -20.000 -20.000 0.001 [14C]O2[18O]-2 5.862e-021 4.233e-021 -20.232 -20.373 -0.141 [14C][18O]2 4.589e-021 4.595e-021 -20.338 -20.338 0.001 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 HC[18O]O2- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 HCO[18O]O- 7.717e-006 7.114e-006 -5.113 -5.148 -0.035 CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 CaHCO2[18O]+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 CaHCO[18O]O+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 CaHC[18O]O2+ 1.383e-007 1.278e-007 -6.859 -6.893 -0.034 [18O](0) 3.896e-017 O[18O] 3.888e-017 3.893e-017 -16.410 -16.410 0.001 [18O]2 3.879e-020 3.884e-020 -19.411 -19.411 0.001 ------------------------------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) -121.70 -124.56 -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) -131.86 -134.72 -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) -17.12 -19.41 -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) -119.73 -122.59 -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) -36.04 -39.19 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.12 -14.01 -2.89 O2 O[18O](g) -13.82 -16.71 -2.89 O[18O] Reaction step 5. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 5.63e-005 Calcite 5.54e-005 5.54e-005 9.83e-001 CaCO2[18O](s) 3.41e-007 3.41e-007 6.05e-003 CaCO[18O]2(s) 7.00e-010 7.00e-010 1.24e-005 CaC[18O]3(s) 4.79e-013 4.79e-013 8.50e-009 Ca[13C]O3(s) 6.13e-007 6.13e-007 1.09e-002 Ca[13C]O2[18O](s) 3.77e-009 3.77e-009 6.70e-005 Ca[13C]O[18O]2(s) 7.74e-012 7.74e-012 1.37e-007 Ca[13C][18O]3(s) 5.30e-015 5.30e-015 9.41e-011 Ca[14C]O3(s) 3.84e-017 3.84e-017 6.82e-013 Ca[14C]O2[18O](s) 2.36e-019 2.36e-019 4.20e-015 Ca[14C]O[18O]2(s) 4.85e-022 4.85e-022 8.62e-018 Ca[14C][18O]3(s) 3.32e-025 3.31e-025 5.90e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99518e-003 -4.9955 permil R(13C) 1.10276e-002 -13.648 permil R(14C) 6.88761e-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) 6.78932e-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 -12.186 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 6.93536e-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 -2.2904e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -7.4385e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.7035e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.440e-005 6.422e-005 [14C] 4.023e-015 4.011e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 10.984 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.382 -122.381 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.304e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.979e-004 -3.002 -3.001 0.001 CaHCO3+ 9.936e-005 9.115e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.936e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.097e-006 1.007e-006 -5.960 -5.997 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.612e-039 H2 8.058e-040 8.072e-040 -39.094 -39.093 0.001 O(0) 1.278e-014 O2 6.362e-015 6.373e-015 -14.196 -14.196 0.001 O[18O] 2.539e-017 2.543e-017 -16.595 -16.595 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.342 -124.342 0.001 [13C](4) 6.440e-005 H[13C]O3- 5.194e-005 4.753e-005 -4.284 -4.323 -0.039 [13C]O2 1.091e-005 1.093e-005 -4.962 -4.962 0.001 CaH[13C]O3+ 1.097e-006 1.007e-006 -5.960 -5.997 -0.037 H[13C][18O]O2- 1.036e-007 9.483e-008 -6.984 -7.023 -0.039 H[13C]O[18O]O- 1.036e-007 9.483e-008 -6.984 -7.023 -0.039 H[13C]O2[18O]- 1.036e-007 9.483e-008 -6.984 -7.023 -0.039 Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 [13C]O[18O] 4.536e-008 4.543e-008 -7.343 -7.343 0.001 [13C]O3-2 3.087e-008 2.164e-008 -7.510 -7.665 -0.154 CaH[13C][18O]O2+ 2.189e-009 2.009e-009 -8.660 -8.697 -0.037 CaH[13C]O2[18O]+ 2.189e-009 2.009e-009 -8.660 -8.697 -0.037 CaH[13C]O[18O]O+ 2.189e-009 2.009e-009 -8.660 -8.697 -0.037 Ca[13C]O2[18O] 3.605e-010 3.611e-010 -9.443 -9.442 0.001 H[13C][18O]O[18O]- 2.068e-010 1.892e-010 -9.685 -9.723 -0.039 H[13C][18O]2O- 2.068e-010 1.892e-010 -9.685 -9.723 -0.039 H[13C]O[18O]2- 2.068e-010 1.892e-010 -9.685 -9.723 -0.039 [13C]O2[18O]-2 1.848e-010 1.295e-010 -9.733 -9.888 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -134.550 -134.549 0.001 [14C](4) 4.023e-015 H[14C]O3- 3.249e-015 2.973e-015 -14.488 -14.527 -0.039 [14C]O2 6.764e-016 6.775e-016 -15.170 -15.169 0.001 CaH[14C]O3+ 6.863e-017 6.297e-017 -16.163 -16.201 -0.037 H[14C][18O]O2- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 H[14C]O[18O]O- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 H[14C]O2[18O]- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 Ca[14C]O3 3.762e-018 3.768e-018 -17.425 -17.424 0.001 [14C]O[18O] 2.813e-018 2.817e-018 -17.551 -17.550 0.001 [14C]O3-2 1.928e-018 1.351e-018 -17.715 -17.869 -0.154 CaH[14C]O2[18O]+ 1.369e-019 1.256e-019 -18.863 -18.901 -0.037 CaH[14C][18O]O2+ 1.369e-019 1.256e-019 -18.863 -18.901 -0.037 CaH[14C]O[18O]O+ 1.369e-019 1.256e-019 -18.863 -18.901 -0.037 Ca[14C]O2[18O] 2.252e-020 2.255e-020 -19.648 -19.647 0.001 H[14C]O[18O]2- 1.293e-020 1.183e-020 -19.888 -19.927 -0.039 H[14C][18O]2O- 1.293e-020 1.183e-020 -19.888 -19.927 -0.039 H[14C][18O]O[18O]- 1.293e-020 1.183e-020 -19.888 -19.927 -0.039 [14C]O2[18O]-2 1.154e-020 8.089e-021 -19.938 -20.092 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 2.544e-017 O[18O] 2.539e-017 2.543e-017 -16.595 -16.595 0.001 [18O]2 2.533e-020 2.537e-020 -19.596 -19.596 0.001 ------------------------------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) -121.48 -124.34 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 [14C]H4(g) -131.69 -134.55 -2.86 [14C]H4 [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] [18O]2(g) -17.31 -19.60 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.23 -12.07 8.15 Ca[14C][18O]3 Ca[14C]O2[18O](s) -14.38 -6.67 7.70 Ca[14C]O2[18O] Ca[14C]O3(s) -12.17 -3.97 8.19 Ca[14C]O3 Ca[14C]O[18O]2(s) -17.06 -9.37 7.69 Ca[14C]O[18O]2 CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -119.52 -122.38 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -35.94 -39.09 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.30 -14.20 -2.89 O2 O[18O](g) -14.00 -16.90 -2.89 O[18O] Reaction step 6. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 6.06e-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) 7.66e-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) 3.50e-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 6.35037e-013 54.005 pmc R(18O) Calcite 2.05262e-003 23.649 permil R(13C) Calcite 1.10765e-002 -9.2723 permil R(14C) Calcite 6.39389e-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 -2.2621e-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 -1.7006e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.447e-005 6.428e-005 [14C] 3.708e-015 3.698e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.072 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.086 -123.085 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.304e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.979e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.098e-006 1.008e-006 -5.959 -5.997 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.074e-039 H2 5.372e-040 5.381e-040 -39.270 -39.269 0.001 O(0) 2.874e-014 O2 1.431e-014 1.434e-014 -13.844 -13.844 0.001 O[18O] 5.712e-017 5.721e-017 -16.243 -16.243 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.046 -125.046 0.001 [13C](4) 6.447e-005 H[13C]O3- 5.199e-005 4.757e-005 -4.284 -4.323 -0.039 [13C]O2 1.092e-005 1.094e-005 -4.962 -4.961 0.001 CaH[13C]O3+ 1.098e-006 1.008e-006 -5.959 -5.997 -0.037 H[13C]O[18O]O- 1.037e-007 9.492e-008 -6.984 -7.023 -0.039 H[13C]O2[18O]- 1.037e-007 9.492e-008 -6.984 -7.023 -0.039 H[13C][18O]O2- 1.037e-007 9.492e-008 -6.984 -7.023 -0.039 Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 [13C]O[18O] 4.540e-008 4.547e-008 -7.343 -7.342 0.001 [13C]O3-2 3.090e-008 2.166e-008 -7.510 -7.664 -0.154 CaH[13C]O2[18O]+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 CaH[13C]O[18O]O+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 CaH[13C][18O]O2+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 Ca[13C]O2[18O] 3.608e-010 3.614e-010 -9.443 -9.442 0.001 H[13C][18O]O[18O]- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 H[13C][18O]2O- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 H[13C]O[18O]2- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 [13C]O2[18O]-2 1.849e-010 1.296e-010 -9.733 -9.887 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.290 -135.289 0.001 [14C](4) 3.708e-015 H[14C]O3- 2.995e-015 2.741e-015 -14.524 -14.562 -0.039 [14C]O2 6.236e-016 6.246e-016 -15.205 -15.204 0.001 CaH[14C]O3+ 6.328e-017 5.805e-017 -16.199 -16.236 -0.037 H[14C][18O]O2- 5.976e-018 5.468e-018 -17.224 -17.262 -0.039 H[14C]O[18O]O- 5.976e-018 5.468e-018 -17.224 -17.262 -0.039 H[14C]O2[18O]- 5.976e-018 5.468e-018 -17.224 -17.262 -0.039 Ca[14C]O3 3.468e-018 3.474e-018 -17.460 -17.459 0.001 [14C]O[18O] 2.593e-018 2.597e-018 -17.586 -17.585 0.001 [14C]O3-2 1.777e-018 1.246e-018 -17.750 -17.905 -0.154 CaH[14C]O2[18O]+ 1.262e-019 1.158e-019 -18.899 -18.936 -0.037 CaH[14C][18O]O2+ 1.262e-019 1.158e-019 -18.899 -18.936 -0.037 CaH[14C]O[18O]O+ 1.262e-019 1.158e-019 -18.899 -18.936 -0.037 Ca[14C]O2[18O] 2.076e-020 2.079e-020 -19.683 -19.682 0.001 H[14C][18O]2O- 1.192e-020 1.091e-020 -19.924 -19.962 -0.039 H[14C][18O]O[18O]- 1.192e-020 1.091e-020 -19.924 -19.962 -0.039 H[14C]O[18O]2- 1.192e-020 1.091e-020 -19.924 -19.962 -0.039 [14C]O2[18O]-2 1.064e-020 7.457e-021 -19.973 -20.127 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 5.723e-017 O[18O] 5.712e-017 5.721e-017 -16.243 -16.243 0.001 [18O]2 5.698e-020 5.708e-020 -19.244 -19.244 0.001 ------------------------------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) -122.19 -125.05 -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) -19.10 -20.60 -1.50 [14C][18O]2 [14C]H4(g) -132.43 -135.29 -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) -16.95 -19.24 -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) -120.23 -123.09 -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) -36.12 -39.27 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.95 -13.84 -2.89 O2 O[18O](g) -13.65 -16.54 -2.89 O[18O] Reaction step 7. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 5.33e-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) 5.89001e-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 -18.948 permil R(14C) CO2(aq) 5.80596e-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- 5.90742e-013 50.238 pmc R(18O) CO3-2 1.99518e-003 -4.9968 permil R(13C) CO3-2 1.10479e-002 -11.833 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 -8.4532 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 -2.2702e-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 -1.7267e-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 [13C] 6.452e-005 6.433e-005 [14C] 3.440e-015 3.430e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.034 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.782 -122.782 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.979e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.033e-008 6.043e-008 -7.219 -7.219 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.280e-039 H2 6.399e-040 6.409e-040 -39.194 -39.193 0.001 O(0) 2.026e-014 O2 1.009e-014 1.011e-014 -13.996 -13.995 0.001 O[18O] 4.026e-017 4.033e-017 -16.395 -16.394 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.742 -124.741 0.001 [13C](4) 6.452e-005 H[13C]O3- 5.204e-005 4.761e-005 -4.284 -4.322 -0.039 [13C]O2 1.093e-005 1.094e-005 -4.962 -4.961 0.001 CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 H[13C]O2[18O]- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 H[13C][18O]O2- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 H[13C]O[18O]O- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 Ca[13C]O3 6.033e-008 6.043e-008 -7.219 -7.219 0.001 [13C]O[18O] 4.544e-008 4.551e-008 -7.343 -7.342 0.001 [13C]O3-2 3.092e-008 2.167e-008 -7.510 -7.664 -0.154 CaH[13C]O[18O]O+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 CaH[13C][18O]O2+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 CaH[13C]O2[18O]+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 Ca[13C]O2[18O] 3.611e-010 3.617e-010 -9.442 -9.442 0.001 H[13C][18O]O[18O]- 2.071e-010 1.895e-010 -9.684 -9.722 -0.039 H[13C][18O]2O- 2.071e-010 1.895e-010 -9.684 -9.722 -0.039 H[13C]O[18O]2- 2.071e-010 1.895e-010 -9.684 -9.722 -0.039 [13C]O2[18O]-2 1.851e-010 1.297e-010 -9.733 -9.887 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.018 -135.018 0.001 [14C](4) 3.440e-015 H[14C]O3- 2.778e-015 2.542e-015 -14.556 -14.595 -0.039 [14C]O2 5.784e-016 5.794e-016 -15.238 -15.237 0.001 CaH[14C]O3+ 5.869e-017 5.385e-017 -16.231 -16.269 -0.037 H[14C][18O]O2- 5.543e-018 5.072e-018 -17.256 -17.295 -0.039 H[14C]O[18O]O- 5.543e-018 5.072e-018 -17.256 -17.295 -0.039 H[14C]O2[18O]- 5.543e-018 5.072e-018 -17.256 -17.295 -0.039 Ca[14C]O3 3.217e-018 3.222e-018 -17.493 -17.492 0.001 [14C]O[18O] 2.405e-018 2.409e-018 -17.619 -17.618 0.001 [14C]O3-2 1.649e-018 1.156e-018 -17.783 -17.937 -0.154 CaH[14C]O2[18O]+ 1.171e-019 1.074e-019 -18.931 -18.969 -0.037 CaH[14C][18O]O2+ 1.171e-019 1.074e-019 -18.931 -18.969 -0.037 CaH[14C]O[18O]O+ 1.171e-019 1.074e-019 -18.931 -18.969 -0.037 Ca[14C]O2[18O] 1.925e-020 1.929e-020 -19.715 -19.715 0.001 H[14C][18O]O[18O]- 1.106e-020 1.012e-020 -19.956 -19.995 -0.039 H[14C]O[18O]2- 1.106e-020 1.012e-020 -19.956 -19.995 -0.039 H[14C][18O]2O- 1.106e-020 1.012e-020 -19.956 -19.995 -0.039 [14C]O2[18O]-2 9.869e-021 6.917e-021 -20.006 -20.160 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 4.034e-017 O[18O] 4.026e-017 4.033e-017 -16.395 -16.394 0.001 [18O]2 4.017e-020 4.023e-020 -19.396 -19.395 0.001 ------------------------------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) -121.88 -124.74 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.13 -20.64 -1.50 [14C][18O]2 [14C]H4(g) -132.16 -135.02 -2.86 [14C]H4 [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] [18O]2(g) -17.11 -19.40 -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) -119.92 -122.78 -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) -36.04 -39.19 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.10 -14.00 -2.89 O2 O[18O](g) -13.80 -16.70 -2.89 O[18O] Reaction step 8. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 1.05e-007 3.36e-008 6.71e-005 Ca[13C]O[18O]2(s) 2.15e-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) 5.49226e-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 -9.7058 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 -7.7444 permil R(14C) Calcite 5.53034e-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 -2.2836e-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 -1.7195e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.456e-005 6.438e-005 [14C] 3.208e-015 3.198e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.072 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.088 -123.087 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.979e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.038e-008 6.048e-008 -7.219 -7.218 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.074e-039 H2 5.368e-040 5.376e-040 -39.270 -39.270 0.001 O(0) 2.879e-014 O2 1.434e-014 1.436e-014 -13.843 -13.843 0.001 O[18O] 5.722e-017 5.732e-017 -16.242 -16.242 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.047 -125.046 0.001 [13C](4) 6.456e-005 H[13C]O3- 5.207e-005 4.765e-005 -4.283 -4.322 -0.039 [13C]O2 1.093e-005 1.095e-005 -4.961 -4.960 0.001 CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 H[13C][18O]O2- 1.039e-007 9.506e-008 -6.983 -7.022 -0.039 H[13C]O[18O]O- 1.039e-007 9.506e-008 -6.983 -7.022 -0.039 H[13C]O2[18O]- 1.039e-007 9.506e-008 -6.983 -7.022 -0.039 Ca[13C]O3 6.038e-008 6.048e-008 -7.219 -7.218 0.001 [13C]O[18O] 4.547e-008 4.554e-008 -7.342 -7.342 0.001 [13C]O3-2 3.095e-008 2.169e-008 -7.509 -7.664 -0.154 CaH[13C][18O]O2+ 2.195e-009 2.014e-009 -8.659 -8.696 -0.037 CaH[13C]O2[18O]+ 2.195e-009 2.014e-009 -8.659 -8.696 -0.037 CaH[13C]O[18O]O+ 2.195e-009 2.014e-009 -8.659 -8.696 -0.037 Ca[13C]O2[18O] 3.614e-010 3.620e-010 -9.442 -9.441 0.001 H[13C][18O]O[18O]- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 H[13C][18O]2O- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 H[13C]O[18O]2- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 [13C]O2[18O]-2 1.852e-010 1.298e-010 -9.732 -9.887 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.354 -135.353 0.001 [14C](4) 3.208e-015 H[14C]O3- 2.591e-015 2.371e-015 -14.587 -14.625 -0.039 [14C]O2 5.393e-016 5.402e-016 -15.268 -15.267 0.001 CaH[14C]O3+ 5.473e-017 5.021e-017 -16.262 -16.299 -0.037 H[14C][18O]O2- 5.169e-018 4.730e-018 -17.287 -17.325 -0.039 H[14C]O[18O]O- 5.169e-018 4.730e-018 -17.287 -17.325 -0.039 H[14C]O2[18O]- 5.169e-018 4.730e-018 -17.287 -17.325 -0.039 Ca[14C]O3 3.000e-018 3.005e-018 -17.523 -17.522 0.001 [14C]O[18O] 2.243e-018 2.246e-018 -17.649 -17.649 0.001 [14C]O3-2 1.537e-018 1.078e-018 -17.813 -17.968 -0.154 CaH[14C]O2[18O]+ 1.092e-019 1.002e-019 -18.962 -18.999 -0.037 CaH[14C][18O]O2+ 1.092e-019 1.002e-019 -18.962 -18.999 -0.037 CaH[14C]O[18O]O+ 1.092e-019 1.002e-019 -18.962 -18.999 -0.037 Ca[14C]O2[18O] 1.795e-020 1.798e-020 -19.746 -19.745 0.001 H[14C]O[18O]2- 1.031e-020 9.437e-021 -19.987 -20.025 -0.039 H[14C][18O]2O- 1.031e-020 9.437e-021 -19.987 -20.025 -0.039 H[14C][18O]O[18O]- 1.031e-020 9.437e-021 -19.987 -20.025 -0.039 [14C]O2[18O]-2 9.202e-021 6.450e-021 -20.036 -20.190 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 5.734e-017 O[18O] 5.722e-017 5.732e-017 -16.242 -16.242 0.001 [18O]2 5.708e-020 5.718e-020 -19.243 -19.243 0.001 ------------------------------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) -122.19 -125.05 -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) -19.16 -20.67 -1.50 [14C][18O]2 [14C]H4(g) -132.49 -135.35 -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) -16.95 -19.24 -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) -120.23 -123.09 -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) -36.12 -39.27 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.95 -13.84 -2.89 O2 O[18O](g) -13.65 -16.54 -2.89 O[18O] Reaction step 9. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 9.06e-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 -10.554 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 -9.0877 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 -7.125 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 -2.2405e-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 -1.5967e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.460e-005 6.442e-005 [14C] 3.005e-015 2.996e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.081 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.156 -123.155 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.041e-008 6.051e-008 -7.219 -7.218 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.032e-039 H2 5.161e-040 5.170e-040 -39.287 -39.287 0.001 O(0) 3.114e-014 O2 1.551e-014 1.553e-014 -13.809 -13.809 0.001 O[18O] 6.189e-017 6.199e-017 -16.208 -16.208 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.115 -125.114 0.001 [13C](4) 6.460e-005 H[13C]O3- 5.211e-005 4.768e-005 -4.283 -4.322 -0.039 [13C]O2 1.094e-005 1.096e-005 -4.961 -4.960 0.001 CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 H[13C]O[18O]O- 1.040e-007 9.512e-008 -6.983 -7.022 -0.039 H[13C]O2[18O]- 1.040e-007 9.512e-008 -6.983 -7.022 -0.039 H[13C][18O]O2- 1.040e-007 9.512e-008 -6.983 -7.022 -0.039 Ca[13C]O3 6.041e-008 6.051e-008 -7.219 -7.218 0.001 [13C]O[18O] 4.550e-008 4.557e-008 -7.342 -7.341 0.001 [13C]O3-2 3.096e-008 2.170e-008 -7.509 -7.663 -0.154 CaH[13C]O2[18O]+ 2.196e-009 2.015e-009 -8.658 -8.696 -0.037 CaH[13C]O[18O]O+ 2.196e-009 2.015e-009 -8.658 -8.696 -0.037 CaH[13C][18O]O2+ 2.196e-009 2.015e-009 -8.658 -8.696 -0.037 Ca[13C]O2[18O] 3.616e-010 3.622e-010 -9.442 -9.441 0.001 H[13C][18O]O[18O]- 2.074e-010 1.898e-010 -9.683 -9.722 -0.039 H[13C][18O]2O- 2.074e-010 1.898e-010 -9.683 -9.722 -0.039 H[13C]O[18O]2- 2.074e-010 1.898e-010 -9.683 -9.722 -0.039 [13C]O2[18O]-2 1.853e-010 1.299e-010 -9.732 -9.886 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.451 -135.450 0.001 [14C](4) 3.005e-015 H[14C]O3- 2.427e-015 2.221e-015 -14.615 -14.654 -0.039 [14C]O2 5.052e-016 5.060e-016 -15.297 -15.296 0.001 CaH[14C]O3+ 5.127e-017 4.703e-017 -16.290 -16.328 -0.037 H[14C][18O]O2- 4.842e-018 4.430e-018 -17.315 -17.354 -0.039 H[14C]O[18O]O- 4.842e-018 4.430e-018 -17.315 -17.354 -0.039 H[14C]O2[18O]- 4.842e-018 4.430e-018 -17.315 -17.354 -0.039 Ca[14C]O3 2.810e-018 2.814e-018 -17.551 -17.551 0.001 [14C]O[18O] 2.101e-018 2.104e-018 -17.678 -17.677 0.001 [14C]O3-2 1.440e-018 1.009e-018 -17.842 -17.996 -0.154 CaH[14C]O2[18O]+ 1.023e-019 9.384e-020 -18.990 -19.028 -0.037 CaH[14C][18O]O2+ 1.023e-019 9.384e-020 -18.990 -19.028 -0.037 CaH[14C]O[18O]O+ 1.023e-019 9.384e-020 -18.990 -19.028 -0.037 Ca[14C]O2[18O] 1.682e-020 1.685e-020 -19.774 -19.774 0.001 H[14C][18O]2O- 9.661e-021 8.840e-021 -20.015 -20.054 -0.039 H[14C][18O]O[18O]- 9.661e-021 8.840e-021 -20.015 -20.054 -0.039 H[14C]O[18O]2- 9.661e-021 8.840e-021 -20.015 -20.054 -0.039 [14C]O2[18O]-2 8.620e-021 6.042e-021 -20.064 -20.219 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.143e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 6.201e-017 O[18O] 6.189e-017 6.199e-017 -16.208 -16.208 0.001 [18O]2 6.174e-020 6.184e-020 -19.209 -19.209 0.001 ------------------------------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) -122.25 -125.11 -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) -19.19 -20.70 -1.50 [14C][18O]2 [14C]H4(g) -132.59 -135.45 -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) -16.92 -19.21 -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) -120.30 -123.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.14 -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) -10.92 -13.81 -2.89 O2 O[18O](g) -13.62 -16.51 -2.89 O[18O] Reaction step 10. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -10.01 permil R(14C) 4.83875e-013 41.15 pmc R(18O) H2O(l) 1.99518e-003 -4.9964 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 -4.9964 permil R(13C) CO2(aq) 1.09891e-002 -17.094 permil R(14C) CO2(aq) 4.76969e-013 40.563 pmc R(18O) CO2(aq) 2.07915e-003 36.877 permil R(18O) HCO3- 1.99518e-003 -4.9964 permil R(13C) HCO3- 1.10847e-002 -8.5429 permil R(14C) HCO3- 4.85305e-013 41.271 pmc R(18O) CO3-2 1.99518e-003 -4.9964 permil R(13C) CO3-2 1.10688e-002 -9.9657 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 -6.5792 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 -2.2434e-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 -1.667e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles [13C] 6.464e-005 6.445e-005 [14C] 2.826e-015 2.818e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.075 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.109 -123.108 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.045e-008 6.055e-008 -7.219 -7.218 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.061e-039 H2 5.303e-040 5.312e-040 -39.275 -39.275 0.001 O(0) 2.950e-014 O2 1.469e-014 1.472e-014 -13.833 -13.832 0.001 O[18O] 5.863e-017 5.872e-017 -16.232 -16.231 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.068 -125.067 0.001 [13C](4) 6.464e-005 H[13C]O3- 5.213e-005 4.770e-005 -4.283 -4.321 -0.039 [13C]O2 1.095e-005 1.097e-005 -4.961 -4.960 0.001 CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 H[13C]O2[18O]- 1.040e-007 9.517e-008 -6.983 -7.021 -0.039 H[13C][18O]O2- 1.040e-007 9.517e-008 -6.983 -7.021 -0.039 H[13C]O[18O]O- 1.040e-007 9.517e-008 -6.983 -7.021 -0.039 Ca[13C]O3 6.045e-008 6.055e-008 -7.219 -7.218 0.001 [13C]O[18O] 4.552e-008 4.560e-008 -7.342 -7.341 0.001 [13C]O3-2 3.098e-008 2.172e-008 -7.509 -7.663 -0.154 CaH[13C]O[18O]O+ 2.197e-009 2.016e-009 -8.658 -8.696 -0.037 CaH[13C][18O]O2+ 2.197e-009 2.016e-009 -8.658 -8.696 -0.037 CaH[13C]O2[18O]+ 2.197e-009 2.016e-009 -8.658 -8.696 -0.037 Ca[13C]O2[18O] 3.618e-010 3.624e-010 -9.442 -9.441 0.001 H[13C][18O]O[18O]- 2.075e-010 1.899e-010 -9.683 -9.722 -0.039 H[13C][18O]2O- 2.075e-010 1.899e-010 -9.683 -9.722 -0.039 H[13C]O[18O]2- 2.075e-010 1.899e-010 -9.683 -9.722 -0.039 [13C]O2[18O]-2 1.854e-010 1.300e-010 -9.732 -9.886 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.430 -135.430 0.001 [14C](4) 2.826e-015 H[14C]O3- 2.282e-015 2.088e-015 -14.642 -14.680 -0.039 [14C]O2 4.752e-016 4.759e-016 -15.323 -15.322 0.001 CaH[14C]O3+ 4.822e-017 4.424e-017 -16.317 -16.354 -0.037 H[14C][18O]O2- 4.554e-018 4.167e-018 -17.342 -17.380 -0.039 H[14C]O[18O]O- 4.554e-018 4.167e-018 -17.342 -17.380 -0.039 H[14C]O2[18O]- 4.554e-018 4.167e-018 -17.342 -17.380 -0.039 Ca[14C]O3 2.643e-018 2.647e-018 -17.578 -17.577 0.001 [14C]O[18O] 1.976e-018 1.979e-018 -17.704 -17.704 0.001 [14C]O3-2 1.354e-018 9.494e-019 -17.868 -18.023 -0.154 CaH[14C]O2[18O]+ 9.620e-020 8.826e-020 -19.017 -19.054 -0.037 CaH[14C][18O]O2+ 9.620e-020 8.826e-020 -19.017 -19.054 -0.037 CaH[14C]O[18O]O+ 9.620e-020 8.826e-020 -19.017 -19.054 -0.037 Ca[14C]O2[18O] 1.582e-020 1.584e-020 -19.801 -19.800 0.001 H[14C][18O]O[18O]- 9.086e-021 8.314e-021 -20.042 -20.080 -0.039 H[14C]O[18O]2- 9.086e-021 8.314e-021 -20.042 -20.080 -0.039 H[14C][18O]2O- 9.086e-021 8.314e-021 -20.042 -20.080 -0.039 [14C]O2[18O]-2 8.107e-021 5.682e-021 -20.091 -20.245 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 5.874e-017 O[18O] 5.863e-017 5.872e-017 -16.232 -16.231 0.001 [18O]2 5.849e-020 5.858e-020 -19.233 -19.232 0.001 ------------------------------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) -122.21 -125.07 -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) -19.22 -20.72 -1.50 [14C][18O]2 [14C]H4(g) -132.57 -135.43 -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) -16.94 -19.23 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 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) -120.25 -123.11 -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) -36.12 -39.27 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.94 -13.83 -2.89 O2 O[18O](g) -13.64 -16.53 -2.89 O[18O] Reaction step 11. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -9.5267 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 -8.0592 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 -9.4827 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 -6.0945 permil R(14C) Calcite 4.59870e-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 -2.2597e-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 -1.7376e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.467e-005 6.448e-005 [14C] 2.667e-015 2.659e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.172 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.889 -123.888 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.048e-008 6.058e-008 -7.218 -7.218 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 6.768e-040 H2 3.384e-040 3.390e-040 -39.471 -39.470 0.001 O(0) 7.244e-014 O2 3.608e-014 3.613e-014 -13.443 -13.442 0.001 O[18O] 1.440e-016 1.442e-016 -15.842 -15.841 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.848 -125.847 0.001 [13C](4) 6.467e-005 H[13C]O3- 5.216e-005 4.772e-005 -4.283 -4.321 -0.039 [13C]O2 1.095e-005 1.097e-005 -4.960 -4.960 0.001 CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 H[13C][18O]O2- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 H[13C]O[18O]O- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 H[13C]O2[18O]- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 Ca[13C]O3 6.048e-008 6.058e-008 -7.218 -7.218 0.001 [13C]O[18O] 4.554e-008 4.562e-008 -7.342 -7.341 0.001 [13C]O3-2 3.100e-008 2.173e-008 -7.509 -7.663 -0.154 CaH[13C][18O]O2+ 2.198e-009 2.017e-009 -8.658 -8.695 -0.037 CaH[13C]O2[18O]+ 2.198e-009 2.017e-009 -8.658 -8.695 -0.037 CaH[13C]O[18O]O+ 2.198e-009 2.017e-009 -8.658 -8.695 -0.037 Ca[13C]O2[18O] 3.620e-010 3.626e-010 -9.441 -9.441 0.001 H[13C][18O]O[18O]- 2.076e-010 1.900e-010 -9.683 -9.721 -0.039 H[13C][18O]2O- 2.076e-010 1.900e-010 -9.683 -9.721 -0.039 H[13C]O[18O]2- 2.076e-010 1.900e-010 -9.683 -9.721 -0.039 [13C]O2[18O]-2 1.855e-010 1.300e-010 -9.732 -9.886 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.236 -136.235 0.001 [14C](4) 2.667e-015 H[14C]O3- 2.154e-015 1.971e-015 -14.667 -14.705 -0.039 [14C]O2 4.485e-016 4.492e-016 -15.348 -15.348 0.001 CaH[14C]O3+ 4.551e-017 4.175e-017 -16.342 -16.379 -0.037 H[14C][18O]O2- 4.298e-018 3.933e-018 -17.367 -17.405 -0.039 H[14C]O[18O]O- 4.298e-018 3.933e-018 -17.367 -17.405 -0.039 H[14C]O2[18O]- 4.298e-018 3.933e-018 -17.367 -17.405 -0.039 Ca[14C]O3 2.494e-018 2.498e-018 -17.603 -17.602 0.001 [14C]O[18O] 1.865e-018 1.868e-018 -17.729 -17.729 0.001 [14C]O3-2 1.278e-018 8.960e-019 -17.893 -18.048 -0.154 CaH[14C]O2[18O]+ 9.080e-020 8.330e-020 -19.042 -19.079 -0.037 CaH[14C][18O]O2+ 9.080e-020 8.330e-020 -19.042 -19.079 -0.037 CaH[14C]O[18O]O+ 9.080e-020 8.330e-020 -19.042 -19.079 -0.037 Ca[14C]O2[18O] 1.493e-020 1.495e-020 -19.826 -19.825 0.001 H[14C]O[18O]2- 8.576e-021 7.847e-021 -20.067 -20.105 -0.039 H[14C][18O]2O- 8.576e-021 7.847e-021 -20.067 -20.105 -0.039 H[14C][18O]O[18O]- 8.576e-021 7.847e-021 -20.067 -20.105 -0.039 [14C]O2[18O]-2 7.652e-021 5.363e-021 -20.116 -20.271 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 1.442e-016 O[18O] 1.440e-016 1.442e-016 -15.842 -15.841 0.001 [18O]2 1.436e-019 1.438e-019 -18.843 -18.842 0.001 ------------------------------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) -19.24 -20.75 -1.50 [14C][18O]2 [14C]H4(g) -133.37 -136.23 -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) -16.55 -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 -1.87 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) -121.03 -123.89 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.32 -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] Reaction step 12. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -9.0949 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) 4.26251e-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 -7.6268 permil R(14C) HCO3- 4.33700e-013 36.883 pmc R(18O) CO3-2 1.99518e-003 -4.9961 permil R(13C) CO3-2 1.10790e-002 -9.0509 permil R(14C) CO3-2 4.32456e-013 36.777 pmc R(18O) Calcite 2.05262e-003 23.65 permil R(13C) Calcite 1.11169e-002 -5.6612 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 -2.2589e-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 -1.5687e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.470e-005 6.451e-005 [14C] 2.525e-015 2.518e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.162 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.809 -123.809 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.050e-008 6.060e-008 -7.218 -7.218 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 7.086e-040 H2 3.543e-040 3.549e-040 -39.451 -39.450 0.001 O(0) 6.609e-014 O2 3.291e-014 3.297e-014 -13.483 -13.482 0.001 O[18O] 1.313e-016 1.316e-016 -15.882 -15.881 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.768 -125.767 0.001 [13C](4) 6.470e-005 H[13C]O3- 5.218e-005 4.775e-005 -4.282 -4.321 -0.039 [13C]O2 1.096e-005 1.098e-005 -4.960 -4.960 0.001 CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 H[13C]O[18O]O- 1.041e-007 9.526e-008 -6.983 -7.021 -0.039 H[13C]O2[18O]- 1.041e-007 9.526e-008 -6.983 -7.021 -0.039 H[13C][18O]O2- 1.041e-007 9.526e-008 -6.983 -7.021 -0.039 Ca[13C]O3 6.050e-008 6.060e-008 -7.218 -7.218 0.001 [13C]O[18O] 4.556e-008 4.564e-008 -7.341 -7.341 0.001 [13C]O3-2 3.101e-008 2.174e-008 -7.509 -7.663 -0.154 CaH[13C]O2[18O]+ 2.199e-009 2.018e-009 -8.658 -8.695 -0.037 CaH[13C]O[18O]O+ 2.199e-009 2.018e-009 -8.658 -8.695 -0.037 CaH[13C][18O]O2+ 2.199e-009 2.018e-009 -8.658 -8.695 -0.037 Ca[13C]O2[18O] 3.621e-010 3.627e-010 -9.441 -9.440 0.001 H[13C][18O]O[18O]- 2.077e-010 1.901e-010 -9.683 -9.721 -0.039 H[13C][18O]2O- 2.077e-010 1.901e-010 -9.683 -9.721 -0.039 H[13C]O[18O]2- 2.077e-010 1.901e-010 -9.683 -9.721 -0.039 [13C]O2[18O]-2 1.856e-010 1.301e-010 -9.731 -9.886 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.180 -136.179 0.001 [14C](4) 2.525e-015 H[14C]O3- 2.040e-015 1.866e-015 -14.690 -14.729 -0.039 [14C]O2 4.246e-016 4.253e-016 -15.372 -15.371 0.001 CaH[14C]O3+ 4.309e-017 3.953e-017 -16.366 -16.403 -0.037 H[14C][18O]O2- 4.070e-018 3.724e-018 -17.390 -17.429 -0.039 H[14C]O[18O]O- 4.070e-018 3.724e-018 -17.390 -17.429 -0.039 H[14C]O2[18O]- 4.070e-018 3.724e-018 -17.390 -17.429 -0.039 Ca[14C]O3 2.362e-018 2.365e-018 -17.627 -17.626 0.001 [14C]O[18O] 1.766e-018 1.769e-018 -17.753 -17.752 0.001 [14C]O3-2 1.210e-018 8.484e-019 -17.917 -18.071 -0.154 CaH[14C]O2[18O]+ 8.597e-020 7.887e-020 -19.066 -19.103 -0.037 CaH[14C][18O]O2+ 8.597e-020 7.887e-020 -19.066 -19.103 -0.037 CaH[14C]O[18O]O+ 8.597e-020 7.887e-020 -19.066 -19.103 -0.037 Ca[14C]O2[18O] 1.414e-020 1.416e-020 -19.850 -19.849 0.001 H[14C][18O]2O- 8.120e-021 7.429e-021 -20.090 -20.129 -0.039 H[14C][18O]O[18O]- 8.120e-021 7.429e-021 -20.090 -20.129 -0.039 H[14C]O[18O]2- 8.120e-021 7.429e-021 -20.090 -20.129 -0.039 [14C]O2[18O]-2 7.245e-021 5.078e-021 -20.140 -20.294 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 1.316e-016 O[18O] 1.313e-016 1.316e-016 -15.882 -15.881 0.001 [18O]2 1.310e-019 1.312e-019 -18.883 -18.882 0.001 ------------------------------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) -122.91 -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) -19.27 -20.77 -1.50 [14C][18O]2 [14C]H4(g) -133.32 -136.18 -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) -16.59 -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 -1.87 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) -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] Reaction step 13. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 1.02e-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 -8.7067 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 -15.8 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 -7.238 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 -8.6627 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 -5.2717 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 -2.2403e-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 -1.6368e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.472e-005 6.453e-005 [14C] 2.398e-015 2.391e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.211 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.199 -124.199 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.103e-006 1.012e-006 -5.958 -5.995 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.053e-008 6.062e-008 -7.218 -7.217 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.661e-040 H2 2.830e-040 2.835e-040 -39.548 -39.547 0.001 O(0) 1.035e-013 O2 5.157e-014 5.165e-014 -13.288 -13.287 0.001 O[18O] 2.058e-016 2.061e-016 -15.687 -15.686 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.158 -126.157 0.001 [13C](4) 6.472e-005 H[13C]O3- 5.220e-005 4.776e-005 -4.282 -4.321 -0.039 [13C]O2 1.096e-005 1.098e-005 -4.960 -4.959 0.001 CaH[13C]O3+ 1.103e-006 1.012e-006 -5.958 -5.995 -0.037 H[13C]O2[18O]- 1.042e-007 9.530e-008 -6.982 -7.021 -0.039 H[13C][18O]O2- 1.042e-007 9.530e-008 -6.982 -7.021 -0.039 H[13C]O[18O]O- 1.042e-007 9.530e-008 -6.982 -7.021 -0.039 Ca[13C]O3 6.053e-008 6.062e-008 -7.218 -7.217 0.001 [13C]O[18O] 4.558e-008 4.566e-008 -7.341 -7.340 0.001 [13C]O3-2 3.102e-008 2.174e-008 -7.508 -7.663 -0.154 CaH[13C]O[18O]O+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 CaH[13C][18O]O2+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 CaH[13C]O2[18O]+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 Ca[13C]O2[18O] 3.623e-010 3.629e-010 -9.441 -9.440 0.001 H[13C][18O]O[18O]- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 H[13C][18O]2O- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 H[13C]O[18O]2- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 [13C]O2[18O]-2 1.857e-010 1.301e-010 -9.731 -9.886 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.592 -136.591 0.001 [14C](4) 2.398e-015 H[14C]O3- 1.937e-015 1.772e-015 -14.713 -14.752 -0.039 [14C]O2 4.032e-016 4.039e-016 -15.394 -15.394 0.001 CaH[14C]O3+ 4.091e-017 3.754e-017 -16.388 -16.426 -0.037 H[14C][18O]O2- 3.864e-018 3.536e-018 -17.413 -17.452 -0.039 H[14C]O[18O]O- 3.864e-018 3.536e-018 -17.413 -17.452 -0.039 H[14C]O2[18O]- 3.864e-018 3.536e-018 -17.413 -17.452 -0.039 Ca[14C]O3 2.242e-018 2.246e-018 -17.649 -17.649 0.001 [14C]O[18O] 1.677e-018 1.679e-018 -17.776 -17.775 0.001 [14C]O3-2 1.149e-018 8.056e-019 -17.940 -18.094 -0.154 CaH[14C]O2[18O]+ 8.163e-020 7.489e-020 -19.088 -19.126 -0.037 CaH[14C][18O]O2+ 8.163e-020 7.489e-020 -19.088 -19.126 -0.037 CaH[14C]O[18O]O+ 8.163e-020 7.489e-020 -19.088 -19.126 -0.037 Ca[14C]O2[18O] 1.342e-020 1.344e-020 -19.872 -19.871 0.001 H[14C][18O]O[18O]- 7.710e-021 7.054e-021 -20.113 -20.152 -0.039 H[14C]O[18O]2- 7.710e-021 7.054e-021 -20.113 -20.152 -0.039 H[14C][18O]2O- 7.710e-021 7.054e-021 -20.113 -20.152 -0.039 [14C]O2[18O]-2 6.879e-021 4.822e-021 -20.162 -20.317 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 2.062e-016 O[18O] 2.058e-016 2.061e-016 -15.687 -15.686 0.001 [18O]2 2.053e-019 2.056e-019 -18.688 -18.687 0.001 ------------------------------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) -123.30 -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) -19.29 -20.79 -1.50 [14C][18O]2 [14C]H4(g) -133.73 -136.59 -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) -16.40 -18.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 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) -121.34 -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] Reaction step 14. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -8.3557 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) 3.85282e-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 -6.8864 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 -8.3116 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 -4.9194 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 -2.2423e-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 -1.6654e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.475e-005 6.456e-005 [14C] 2.283e-015 2.276e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.207 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.167 -124.166 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.767e-040 H2 2.884e-040 2.888e-040 -39.540 -39.539 0.001 O(0) 9.977e-014 O2 4.969e-014 4.977e-014 -13.304 -13.303 0.001 O[18O] 1.983e-016 1.986e-016 -15.703 -15.702 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.125 -126.125 0.001 [13C](4) 6.475e-005 H[13C]O3- 5.222e-005 4.778e-005 -4.282 -4.321 -0.039 [13C]O2 1.097e-005 1.098e-005 -4.960 -4.959 0.001 CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 H[13C][18O]O2- 1.042e-007 9.533e-008 -6.982 -7.021 -0.039 H[13C]O[18O]O- 1.042e-007 9.533e-008 -6.982 -7.021 -0.039 H[13C]O2[18O]- 1.042e-007 9.533e-008 -6.982 -7.021 -0.039 Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 [13C]O[18O] 4.560e-008 4.567e-008 -7.341 -7.340 0.001 [13C]O3-2 3.103e-008 2.175e-008 -7.508 -7.663 -0.154 CaH[13C][18O]O2+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 CaH[13C]O2[18O]+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 CaH[13C]O[18O]O+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 Ca[13C]O2[18O] 3.624e-010 3.630e-010 -9.441 -9.440 0.001 H[13C][18O]O[18O]- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 H[13C][18O]2O- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 H[13C]O[18O]2- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 [13C]O2[18O]-2 1.857e-010 1.302e-010 -9.731 -9.885 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.581 -136.581 0.001 [14C](4) 2.283e-015 H[14C]O3- 1.844e-015 1.687e-015 -14.734 -14.773 -0.039 [14C]O2 3.838e-016 3.844e-016 -15.416 -15.415 0.001 CaH[14C]O3+ 3.895e-017 3.573e-017 -16.410 -16.447 -0.037 H[14C][18O]O2- 3.678e-018 3.366e-018 -17.434 -17.473 -0.039 H[14C]O[18O]O- 3.678e-018 3.366e-018 -17.434 -17.473 -0.039 H[14C]O2[18O]- 3.678e-018 3.366e-018 -17.434 -17.473 -0.039 Ca[14C]O3 2.135e-018 2.138e-018 -17.671 -17.670 0.001 [14C]O[18O] 1.596e-018 1.599e-018 -17.797 -17.796 0.001 [14C]O3-2 1.094e-018 7.669e-019 -17.961 -18.115 -0.154 CaH[14C]O2[18O]+ 7.771e-020 7.129e-020 -19.110 -19.147 -0.037 CaH[14C][18O]O2+ 7.771e-020 7.129e-020 -19.110 -19.147 -0.037 CaH[14C]O[18O]O+ 7.771e-020 7.129e-020 -19.110 -19.147 -0.037 Ca[14C]O2[18O] 1.278e-020 1.280e-020 -19.894 -19.893 0.001 H[14C]O[18O]2- 7.339e-021 6.715e-021 -20.134 -20.173 -0.039 H[14C][18O]2O- 7.339e-021 6.715e-021 -20.134 -20.173 -0.039 H[14C][18O]O[18O]- 7.339e-021 6.715e-021 -20.134 -20.173 -0.039 [14C]O2[18O]-2 6.549e-021 4.590e-021 -20.184 -20.338 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 1.987e-016 O[18O] 1.983e-016 1.986e-016 -15.703 -15.702 0.001 [18O]2 1.978e-019 1.981e-019 -18.704 -18.703 0.001 ------------------------------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) -123.26 -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) -19.31 -20.82 -1.50 [14C][18O]2 [14C]H4(g) -133.72 -136.58 -2.86 [14C]H4 [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] [18O]2(g) -16.41 -18.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -121.31 -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] Reaction step 15. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 1.10903e-002 -8.0368 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 -6.5671 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 -7.9928 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 -4.5994 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 -2.2954e-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 -1.6784e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.477e-005 6.458e-005 [14C] 2.178e-015 2.172e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.173 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.895 -123.895 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.057e-008 6.067e-008 -7.218 -7.217 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 6.744e-040 H2 3.372e-040 3.377e-040 -39.472 -39.471 0.001 O(0) 7.297e-014 O2 3.634e-014 3.640e-014 -13.440 -13.439 0.001 O[18O] 1.450e-016 1.452e-016 -15.839 -15.838 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.853 -125.853 0.001 [13C](4) 6.477e-005 H[13C]O3- 5.224e-005 4.780e-005 -4.282 -4.321 -0.039 [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 H[13C]O[18O]O- 1.042e-007 9.536e-008 -6.982 -7.021 -0.039 H[13C]O2[18O]- 1.042e-007 9.536e-008 -6.982 -7.021 -0.039 H[13C][18O]O2- 1.042e-007 9.536e-008 -6.982 -7.021 -0.039 Ca[13C]O3 6.057e-008 6.067e-008 -7.218 -7.217 0.001 [13C]O[18O] 4.561e-008 4.569e-008 -7.341 -7.340 0.001 [13C]O3-2 3.104e-008 2.176e-008 -7.508 -7.662 -0.154 CaH[13C]O2[18O]+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 CaH[13C]O[18O]O+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 CaH[13C][18O]O2+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 Ca[13C]O2[18O] 3.625e-010 3.631e-010 -9.441 -9.440 0.001 H[13C][18O]O[18O]- 2.079e-010 1.903e-010 -9.682 -9.721 -0.039 H[13C][18O]2O- 2.079e-010 1.903e-010 -9.682 -9.721 -0.039 H[13C]O[18O]2- 2.079e-010 1.903e-010 -9.682 -9.721 -0.039 [13C]O2[18O]-2 1.858e-010 1.302e-010 -9.731 -9.885 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.330 -136.329 0.001 [14C](4) 2.178e-015 H[14C]O3- 1.759e-015 1.610e-015 -14.755 -14.793 -0.039 [14C]O2 3.662e-016 3.668e-016 -15.436 -15.436 0.001 CaH[14C]O3+ 3.716e-017 3.409e-017 -16.430 -16.467 -0.037 H[14C][18O]O2- 3.510e-018 3.211e-018 -17.455 -17.493 -0.039 H[14C]O[18O]O- 3.510e-018 3.211e-018 -17.455 -17.493 -0.039 H[14C]O2[18O]- 3.510e-018 3.211e-018 -17.455 -17.493 -0.039 Ca[14C]O3 2.037e-018 2.040e-018 -17.691 -17.690 0.001 [14C]O[18O] 1.523e-018 1.525e-018 -17.817 -17.817 0.001 [14C]O3-2 1.044e-018 7.317e-019 -17.981 -18.136 -0.154 CaH[14C]O2[18O]+ 7.414e-020 6.802e-020 -19.130 -19.167 -0.037 CaH[14C][18O]O2+ 7.414e-020 6.802e-020 -19.130 -19.167 -0.037 CaH[14C]O[18O]O+ 7.414e-020 6.802e-020 -19.130 -19.167 -0.037 Ca[14C]O2[18O] 1.219e-020 1.221e-020 -19.914 -19.913 0.001 H[14C][18O]2O- 7.003e-021 6.407e-021 -20.155 -20.193 -0.039 H[14C][18O]O[18O]- 7.003e-021 6.407e-021 -20.155 -20.193 -0.039 H[14C]O[18O]2- 7.003e-021 6.407e-021 -20.155 -20.193 -0.039 [14C]O2[18O]-2 6.248e-021 4.380e-021 -20.204 -20.359 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 1.453e-016 O[18O] 1.450e-016 1.452e-016 -15.839 -15.838 0.001 [18O]2 1.447e-019 1.449e-019 -18.840 -18.839 0.001 ------------------------------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) -19.33 -20.84 -1.50 [14C][18O]2 [14C]H4(g) -133.47 -136.33 -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) -16.55 -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) -20.50 -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) -121.03 -123.89 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.32 -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] Reaction step 16. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -7.7458 permil R(14C) 3.56586e-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 -14.846 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 -6.2757 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 -7.7018 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 -4.3075 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 -2.2373e-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 -1.5826e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.479e-005 6.460e-005 [14C] 2.082e-015 2.076e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.137 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.605 -123.604 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.995 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 7.969e-040 H2 3.985e-040 3.991e-040 -39.400 -39.399 0.001 O(0) 5.225e-014 O2 2.602e-014 2.606e-014 -13.585 -13.584 0.001 O[18O] 1.038e-016 1.040e-016 -15.984 -15.983 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.563 -125.563 0.001 [13C](4) 6.479e-005 H[13C]O3- 5.225e-005 4.781e-005 -4.282 -4.320 -0.039 [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.995 -0.037 H[13C]O2[18O]- 1.043e-007 9.539e-008 -6.982 -7.021 -0.039 H[13C][18O]O2- 1.043e-007 9.539e-008 -6.982 -7.021 -0.039 H[13C]O[18O]O- 1.043e-007 9.539e-008 -6.982 -7.021 -0.039 Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 [13C]O[18O] 4.563e-008 4.570e-008 -7.341 -7.340 0.001 [13C]O3-2 3.105e-008 2.176e-008 -7.508 -7.662 -0.154 CaH[13C]O[18O]O+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 CaH[13C][18O]O2+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 CaH[13C]O2[18O]+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 Ca[13C]O2[18O] 3.626e-010 3.632e-010 -9.441 -9.440 0.001 H[13C][18O]O[18O]- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 H[13C][18O]2O- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 H[13C]O[18O]2- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 [13C]O2[18O]-2 1.859e-010 1.303e-010 -9.731 -9.885 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.059 -136.059 0.001 [14C](4) 2.082e-015 H[14C]O3- 1.682e-015 1.539e-015 -14.774 -14.813 -0.039 [14C]O2 3.502e-016 3.507e-016 -15.456 -15.455 0.001 CaH[14C]O3+ 3.553e-017 3.260e-017 -16.449 -16.487 -0.037 H[14C][18O]O2- 3.356e-018 3.071e-018 -17.474 -17.513 -0.039 H[14C]O[18O]O- 3.356e-018 3.071e-018 -17.474 -17.513 -0.039 H[14C]O2[18O]- 3.356e-018 3.071e-018 -17.474 -17.513 -0.039 Ca[14C]O3 1.947e-018 1.951e-018 -17.711 -17.710 0.001 [14C]O[18O] 1.456e-018 1.458e-018 -17.837 -17.836 0.001 [14C]O3-2 9.981e-019 6.996e-019 -18.001 -18.155 -0.154 CaH[14C]O2[18O]+ 7.089e-020 6.504e-020 -19.149 -19.187 -0.037 CaH[14C][18O]O2+ 7.089e-020 6.504e-020 -19.149 -19.187 -0.037 CaH[14C]O[18O]O+ 7.089e-020 6.504e-020 -19.149 -19.187 -0.037 Ca[14C]O2[18O] 1.166e-020 1.168e-020 -19.933 -19.933 0.001 H[14C][18O]O[18O]- 6.696e-021 6.126e-021 -20.174 -20.213 -0.039 H[14C]O[18O]2- 6.696e-021 6.126e-021 -20.174 -20.213 -0.039 H[14C][18O]2O- 6.696e-021 6.126e-021 -20.174 -20.213 -0.039 [14C]O2[18O]-2 5.974e-021 4.188e-021 -20.224 -20.378 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 1.040e-016 O[18O] 1.038e-016 1.040e-016 -15.984 -15.983 0.001 [18O]2 1.036e-019 1.037e-019 -18.985 -18.984 0.001 ------------------------------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) -122.70 -125.56 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.35 -20.86 -1.50 [14C][18O]2 [14C]H4(g) -133.20 -136.06 -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) -16.69 -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) -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) -120.74 -123.60 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.25 -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) -10.69 -13.58 -2.89 O2 O[18O](g) -13.39 -16.28 -2.89 O[18O] Reaction step 17. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -7.4793 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 -6.0087 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 -7.4352 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 -4.04 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 -2.2339e-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 -1.6289e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.480e-005 6.461e-005 [14C] 1.995e-015 1.989e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.137 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.610 -123.609 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.060e-008 6.070e-008 -7.218 -7.217 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 7.949e-040 H2 3.974e-040 3.981e-040 -39.401 -39.400 0.001 O(0) 5.252e-014 O2 2.616e-014 2.620e-014 -13.582 -13.582 0.001 O[18O] 1.044e-016 1.045e-016 -15.981 -15.981 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.568 -125.567 0.001 [13C](4) 6.480e-005 H[13C]O3- 5.227e-005 4.782e-005 -4.282 -4.320 -0.039 [13C]O2 1.098e-005 1.099e-005 -4.960 -4.959 0.001 CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 H[13C][18O]O2- 1.043e-007 9.541e-008 -6.982 -7.020 -0.039 H[13C]O[18O]O- 1.043e-007 9.541e-008 -6.982 -7.020 -0.039 H[13C]O2[18O]- 1.043e-007 9.541e-008 -6.982 -7.020 -0.039 Ca[13C]O3 6.060e-008 6.070e-008 -7.218 -7.217 0.001 [13C]O[18O] 4.564e-008 4.571e-008 -7.341 -7.340 0.001 [13C]O3-2 3.106e-008 2.177e-008 -7.508 -7.662 -0.154 CaH[13C][18O]O2+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 CaH[13C]O2[18O]+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 CaH[13C]O[18O]O+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 Ca[13C]O2[18O] 3.627e-010 3.633e-010 -9.440 -9.440 0.001 H[13C][18O]O[18O]- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 H[13C][18O]2O- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 H[13C]O[18O]2- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 [13C]O2[18O]-2 1.859e-010 1.303e-010 -9.731 -9.885 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.082 -136.082 0.001 [14C](4) 1.995e-015 H[14C]O3- 1.611e-015 1.474e-015 -14.793 -14.831 -0.039 [14C]O2 3.354e-016 3.360e-016 -15.474 -15.474 0.001 CaH[14C]O3+ 3.404e-017 3.123e-017 -16.468 -16.505 -0.037 H[14C][18O]O2- 3.215e-018 2.942e-018 -17.493 -17.531 -0.039 H[14C]O[18O]O- 3.215e-018 2.942e-018 -17.493 -17.531 -0.039 H[14C]O2[18O]- 3.215e-018 2.942e-018 -17.493 -17.531 -0.039 Ca[14C]O3 1.866e-018 1.869e-018 -17.729 -17.728 0.001 [14C]O[18O] 1.395e-018 1.397e-018 -17.855 -17.855 0.001 [14C]O3-2 9.562e-019 6.702e-019 -18.019 -18.174 -0.154 CaH[14C]O2[18O]+ 6.791e-020 6.231e-020 -19.168 -19.205 -0.037 CaH[14C][18O]O2+ 6.791e-020 6.231e-020 -19.168 -19.205 -0.037 CaH[14C]O[18O]O+ 6.791e-020 6.231e-020 -19.168 -19.205 -0.037 Ca[14C]O2[18O] 1.117e-020 1.119e-020 -19.952 -19.951 0.001 H[14C]O[18O]2- 6.414e-021 5.869e-021 -20.193 -20.231 -0.039 H[14C][18O]2O- 6.414e-021 5.869e-021 -20.193 -20.231 -0.039 H[14C][18O]O[18O]- 6.414e-021 5.869e-021 -20.193 -20.231 -0.039 [14C]O2[18O]-2 5.723e-021 4.012e-021 -20.242 -20.397 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 1.046e-016 O[18O] 1.044e-016 1.045e-016 -15.981 -15.981 0.001 [18O]2 1.041e-019 1.043e-019 -18.982 -18.982 0.001 ------------------------------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) -122.71 -125.57 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.37 -20.87 -1.50 [14C][18O]2 [14C]H4(g) -133.22 -136.08 -2.86 [14C]H4 [14C]O2(g) -14.00 -15.47 -1.47 [14C]O2 [14C]O[18O](g) -16.39 -18.17 -1.79 [14C]O[18O] [18O]2(g) -16.69 -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) -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) -120.75 -123.61 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -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) -10.69 -13.58 -2.89 O2 O[18O](g) -13.39 -16.28 -2.89 O[18O] Reaction step 18. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -7.2342 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 -14.338 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 -5.7633 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 -7.1901 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 -3.794 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 -2.2858e-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 -1.5967e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.482e-005 6.463e-005 [14C] 1.915e-015 1.909e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.155 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.750 -123.749 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 7.331e-040 H2 3.666e-040 3.672e-040 -39.436 -39.435 0.001 O(0) 6.174e-014 O2 3.075e-014 3.080e-014 -13.512 -13.511 0.001 O[18O] 1.227e-016 1.229e-016 -15.911 -15.910 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.708 -125.707 0.001 [13C](4) 6.482e-005 H[13C]O3- 5.228e-005 4.783e-005 -4.282 -4.320 -0.039 [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 H[13C]O[18O]O- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 H[13C]O2[18O]- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 H[13C][18O]O2- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 [13C]O[18O] 4.565e-008 4.572e-008 -7.341 -7.340 0.001 [13C]O3-2 3.107e-008 2.178e-008 -7.508 -7.662 -0.154 CaH[13C]O2[18O]+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 CaH[13C]O[18O]O+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 CaH[13C][18O]O2+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 Ca[13C]O2[18O] 3.628e-010 3.634e-010 -9.440 -9.440 0.001 H[13C][18O]O[18O]- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 H[13C][18O]2O- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 H[13C]O[18O]2- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 [13C]O2[18O]-2 1.860e-010 1.303e-010 -9.731 -9.885 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.241 -136.240 0.001 [14C](4) 1.915e-015 H[14C]O3- 1.546e-015 1.415e-015 -14.811 -14.849 -0.039 [14C]O2 3.219e-016 3.225e-016 -15.492 -15.492 0.001 CaH[14C]O3+ 3.267e-017 2.997e-017 -16.486 -16.523 -0.037 H[14C][18O]O2- 3.085e-018 2.823e-018 -17.511 -17.549 -0.039 H[14C]O[18O]O- 3.085e-018 2.823e-018 -17.511 -17.549 -0.039 H[14C]O2[18O]- 3.085e-018 2.823e-018 -17.511 -17.549 -0.039 Ca[14C]O3 1.790e-018 1.793e-018 -17.747 -17.746 0.001 [14C]O[18O] 1.339e-018 1.341e-018 -17.873 -17.873 0.001 [14C]O3-2 9.177e-019 6.432e-019 -18.037 -18.192 -0.154 CaH[14C]O2[18O]+ 6.518e-020 5.979e-020 -19.186 -19.223 -0.037 CaH[14C][18O]O2+ 6.518e-020 5.979e-020 -19.186 -19.223 -0.037 CaH[14C]O[18O]O+ 6.518e-020 5.979e-020 -19.186 -19.223 -0.037 Ca[14C]O2[18O] 1.072e-020 1.073e-020 -19.970 -19.969 0.001 H[14C][18O]2O- 6.156e-021 5.633e-021 -20.211 -20.249 -0.039 H[14C][18O]O[18O]- 6.156e-021 5.633e-021 -20.211 -20.249 -0.039 H[14C]O[18O]2- 6.156e-021 5.633e-021 -20.211 -20.249 -0.039 [14C]O2[18O]-2 5.493e-021 3.850e-021 -20.260 -20.415 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 1.229e-016 O[18O] 1.227e-016 1.229e-016 -15.911 -15.910 0.001 [18O]2 1.224e-019 1.226e-019 -18.912 -18.912 0.001 ------------------------------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) -122.85 -125.71 -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) -19.39 -20.89 -1.50 [14C][18O]2 [14C]H4(g) -133.38 -136.24 -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) -16.62 -18.91 -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) -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) -120.89 -123.75 -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) -36.29 -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) -10.62 -13.51 -2.89 O2 O[18O](g) -13.32 -16.21 -2.89 O[18O] Reaction step 19. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 1.11018e-002 -7.008 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 -5.5368 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 -6.9639 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 -3.5671 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 -2.2614e-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 -1.7226e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.483e-005 6.464e-005 [14C] 1.840e-015 1.835e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.196 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.078 -124.077 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.063e-008 6.073e-008 -7.217 -7.217 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 6.072e-040 H2 3.036e-040 3.041e-040 -39.518 -39.517 0.001 O(0) 9.001e-014 O2 4.483e-014 4.490e-014 -13.348 -13.348 0.001 O[18O] 1.789e-016 1.792e-016 -15.747 -15.747 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.035 -126.035 0.001 [13C](4) 6.483e-005 H[13C]O3- 5.229e-005 4.784e-005 -4.282 -4.320 -0.039 [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 H[13C]O2[18O]- 1.043e-007 9.546e-008 -6.982 -7.020 -0.039 H[13C][18O]O2- 1.043e-007 9.546e-008 -6.982 -7.020 -0.039 H[13C]O[18O]O- 1.043e-007 9.546e-008 -6.982 -7.020 -0.039 Ca[13C]O3 6.063e-008 6.073e-008 -7.217 -7.217 0.001 [13C]O[18O] 4.566e-008 4.573e-008 -7.340 -7.340 0.001 [13C]O3-2 3.107e-008 2.178e-008 -7.508 -7.662 -0.154 CaH[13C]O[18O]O+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 CaH[13C][18O]O2+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 CaH[13C]O2[18O]+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 Ca[13C]O2[18O] 3.629e-010 3.635e-010 -9.440 -9.440 0.001 H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 H[13C][18O]2O- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 [13C]O2[18O]-2 1.860e-010 1.304e-010 -9.730 -9.885 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.585 -136.585 0.001 [14C](4) 1.840e-015 H[14C]O3- 1.486e-015 1.360e-015 -14.828 -14.866 -0.039 [14C]O2 3.094e-016 3.100e-016 -15.509 -15.509 0.001 CaH[14C]O3+ 3.140e-017 2.881e-017 -16.503 -16.540 -0.037 H[14C][18O]O2- 2.966e-018 2.714e-018 -17.528 -17.566 -0.039 H[14C]O[18O]O- 2.966e-018 2.714e-018 -17.528 -17.566 -0.039 H[14C]O2[18O]- 2.966e-018 2.714e-018 -17.528 -17.566 -0.039 Ca[14C]O3 1.721e-018 1.724e-018 -17.764 -17.763 0.001 [14C]O[18O] 1.287e-018 1.289e-018 -17.890 -17.890 0.001 [14C]O3-2 8.821e-019 6.183e-019 -18.054 -18.209 -0.154 CaH[14C]O2[18O]+ 6.265e-020 5.748e-020 -19.203 -19.240 -0.037 CaH[14C][18O]O2+ 6.265e-020 5.748e-020 -19.203 -19.240 -0.037 CaH[14C]O[18O]O+ 6.265e-020 5.748e-020 -19.203 -19.240 -0.037 Ca[14C]O2[18O] 1.030e-020 1.032e-020 -19.987 -19.986 0.001 H[14C][18O]O[18O]- 5.917e-021 5.414e-021 -20.228 -20.266 -0.039 H[14C]O[18O]2- 5.917e-021 5.414e-021 -20.228 -20.266 -0.039 H[14C][18O]2O- 5.917e-021 5.414e-021 -20.228 -20.266 -0.039 [14C]O2[18O]-2 5.280e-021 3.701e-021 -20.277 -20.432 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 1.792e-016 O[18O] 1.789e-016 1.792e-016 -15.747 -15.747 0.001 [18O]2 1.784e-019 1.787e-019 -18.749 -18.748 0.001 ------------------------------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) -123.17 -126.03 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.41 -20.91 -1.50 [14C][18O]2 [14C]H4(g) -133.72 -136.58 -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) -16.46 -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) -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) -121.22 -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 20. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -6.7987 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 -5.3272 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 -6.7546 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 -3.3571 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 -2.2305e-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 -1.6843e-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 [13C] 6.485e-005 6.466e-005 [14C] 1.772e-015 1.767e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.174 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.902 -123.901 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 6.719e-040 H2 3.360e-040 3.365e-040 -39.474 -39.473 0.001 O(0) 7.350e-014 O2 3.660e-014 3.666e-014 -13.436 -13.436 0.001 O[18O] 1.461e-016 1.463e-016 -15.835 -15.835 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.859 -125.859 0.001 [13C](4) 6.485e-005 H[13C]O3- 5.230e-005 4.785e-005 -4.281 -4.320 -0.039 [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 H[13C][18O]O2- 1.043e-007 9.548e-008 -6.982 -7.020 -0.039 H[13C]O[18O]O- 1.043e-007 9.548e-008 -6.982 -7.020 -0.039 H[13C]O2[18O]- 1.043e-007 9.548e-008 -6.982 -7.020 -0.039 Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 [13C]O[18O] 4.567e-008 4.574e-008 -7.340 -7.340 0.001 [13C]O3-2 3.108e-008 2.178e-008 -7.508 -7.662 -0.154 CaH[13C][18O]O2+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 CaH[13C]O2[18O]+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 CaH[13C]O[18O]O+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 Ca[13C]O2[18O] 3.630e-010 3.636e-010 -9.440 -9.439 0.001 H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 H[13C][18O]2O- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 [13C]O2[18O]-2 1.860e-010 1.304e-010 -9.730 -9.885 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.426 -136.425 0.001 [14C](4) 1.772e-015 H[14C]O3- 1.431e-015 1.309e-015 -14.844 -14.883 -0.039 [14C]O2 2.979e-016 2.984e-016 -15.526 -15.525 0.001 CaH[14C]O3+ 3.023e-017 2.773e-017 -16.520 -16.557 -0.037 H[14C][18O]O2- 2.855e-018 2.612e-018 -17.544 -17.583 -0.039 H[14C]O[18O]O- 2.855e-018 2.612e-018 -17.544 -17.583 -0.039 H[14C]O2[18O]- 2.855e-018 2.612e-018 -17.544 -17.583 -0.039 Ca[14C]O3 1.657e-018 1.660e-018 -17.781 -17.780 0.001 [14C]O[18O] 1.239e-018 1.241e-018 -17.907 -17.906 0.001 [14C]O3-2 8.492e-019 5.952e-019 -18.071 -18.225 -0.154 CaH[14C]O2[18O]+ 6.031e-020 5.533e-020 -19.220 -19.257 -0.037 CaH[14C][18O]O2+ 6.031e-020 5.533e-020 -19.220 -19.257 -0.037 CaH[14C]O[18O]O+ 6.031e-020 5.533e-020 -19.220 -19.257 -0.037 Ca[14C]O2[18O] 9.917e-021 9.933e-021 -20.004 -20.003 0.001 H[14C]O[18O]2- 5.697e-021 5.212e-021 -20.244 -20.283 -0.039 H[14C][18O]2O- 5.697e-021 5.212e-021 -20.244 -20.283 -0.039 H[14C][18O]O[18O]- 5.697e-021 5.212e-021 -20.244 -20.283 -0.039 [14C]O2[18O]-2 5.083e-021 3.563e-021 -20.294 -20.448 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 1.464e-016 O[18O] 1.461e-016 1.463e-016 -15.835 -15.835 0.001 [18O]2 1.457e-019 1.460e-019 -18.836 -18.836 0.001 ------------------------------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) -123.00 -125.86 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 [14C]H4(g) -133.57 -136.43 -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) -16.55 -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) -20.59 -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) -121.04 -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) -10.54 -13.44 -2.89 O2 O[18O](g) -13.24 -16.14 -2.89 O[18O] Reaction step 21. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 8.83e-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 -6.6044 permil R(14C) 2.92471e-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 -5.1326 permil R(14C) HCO3- 2.93336e-013 24.946 pmc R(18O) CO3-2 1.99518e-003 -4.9948 permil R(13C) CO3-2 1.11069e-002 -6.5603 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 -3.1621 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 -2.2888e-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 -1.5556e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.486e-005 6.467e-005 [14C] 1.708e-015 1.703e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.222 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.290 -124.290 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.065e-008 6.075e-008 -7.217 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.372e-040 H2 2.686e-040 2.690e-040 -39.571 -39.570 0.001 O(0) 1.150e-013 O2 5.726e-014 5.736e-014 -13.242 -13.241 0.001 O[18O] 2.285e-016 2.289e-016 -15.641 -15.640 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.248 -126.247 0.001 [13C](4) 6.486e-005 H[13C]O3- 5.231e-005 4.786e-005 -4.281 -4.320 -0.039 [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 H[13C]O[18O]O- 1.044e-007 9.550e-008 -6.981 -7.020 -0.039 H[13C]O2[18O]- 1.044e-007 9.550e-008 -6.981 -7.020 -0.039 H[13C][18O]O2- 1.044e-007 9.550e-008 -6.981 -7.020 -0.039 Ca[13C]O3 6.065e-008 6.075e-008 -7.217 -7.216 0.001 [13C]O[18O] 4.568e-008 4.575e-008 -7.340 -7.340 0.001 [13C]O3-2 3.109e-008 2.179e-008 -7.507 -7.662 -0.154 CaH[13C]O2[18O]+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 CaH[13C]O[18O]O+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 CaH[13C][18O]O2+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 Ca[13C]O2[18O] 3.630e-010 3.636e-010 -9.440 -9.439 0.001 H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 H[13C][18O]2O- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 [13C]O2[18O]-2 1.861e-010 1.304e-010 -9.730 -9.885 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.830 -136.830 0.001 [14C](4) 1.708e-015 H[14C]O3- 1.380e-015 1.262e-015 -14.860 -14.899 -0.039 [14C]O2 2.872e-016 2.877e-016 -15.542 -15.541 0.001 CaH[14C]O3+ 2.914e-017 2.674e-017 -16.535 -16.573 -0.037 H[14C][18O]O2- 2.752e-018 2.518e-018 -17.560 -17.599 -0.039 H[14C]O[18O]O- 2.752e-018 2.518e-018 -17.560 -17.599 -0.039 H[14C]O2[18O]- 2.752e-018 2.518e-018 -17.560 -17.599 -0.039 Ca[14C]O3 1.597e-018 1.600e-018 -17.797 -17.796 0.001 [14C]O[18O] 1.194e-018 1.196e-018 -17.923 -17.922 0.001 [14C]O3-2 8.187e-019 5.738e-019 -18.087 -18.241 -0.154 CaH[14C]O2[18O]+ 5.814e-020 5.334e-020 -19.235 -19.273 -0.037 CaH[14C][18O]O2+ 5.814e-020 5.334e-020 -19.235 -19.273 -0.037 CaH[14C]O[18O]O+ 5.814e-020 5.334e-020 -19.235 -19.273 -0.037 Ca[14C]O2[18O] 9.560e-021 9.576e-021 -20.020 -20.019 0.001 H[14C][18O]2O- 5.492e-021 5.025e-021 -20.260 -20.299 -0.039 H[14C][18O]O[18O]- 5.492e-021 5.025e-021 -20.260 -20.299 -0.039 H[14C]O[18O]2- 5.492e-021 5.025e-021 -20.260 -20.299 -0.039 [14C]O2[18O]-2 4.900e-021 3.435e-021 -20.310 -20.464 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 2.290e-016 O[18O] 2.285e-016 2.289e-016 -15.641 -15.640 0.001 [18O]2 2.279e-019 2.283e-019 -18.642 -18.641 0.001 ------------------------------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) -123.39 -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) -19.44 -20.94 -1.50 [14C][18O]2 [14C]H4(g) -133.97 -136.83 -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) -16.35 -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) -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) -121.43 -124.29 -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) -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] Reaction step 22. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -6.4236 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 -4.9516 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 -6.3795 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 -2.9807 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 -2.2423e-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 -1.6948e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.487e-005 6.468e-005 [14C] 1.649e-015 1.644e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.206 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.158 -124.157 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.066e-008 6.076e-008 -7.217 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.797e-040 H2 2.899e-040 2.903e-040 -39.538 -39.537 0.001 O(0) 9.874e-014 O2 4.917e-014 4.925e-014 -13.308 -13.308 0.001 O[18O] 1.962e-016 1.965e-016 -15.707 -15.707 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.115 -126.115 0.001 [13C](4) 6.487e-005 H[13C]O3- 5.232e-005 4.787e-005 -4.281 -4.320 -0.039 [13C]O2 1.099e-005 1.100e-005 -4.959 -4.958 0.001 CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 H[13C]O2[18O]- 1.044e-007 9.551e-008 -6.981 -7.020 -0.039 H[13C][18O]O2- 1.044e-007 9.551e-008 -6.981 -7.020 -0.039 H[13C]O[18O]O- 1.044e-007 9.551e-008 -6.981 -7.020 -0.039 Ca[13C]O3 6.066e-008 6.076e-008 -7.217 -7.216 0.001 [13C]O[18O] 4.569e-008 4.576e-008 -7.340 -7.340 0.001 [13C]O3-2 3.109e-008 2.179e-008 -7.507 -7.662 -0.154 CaH[13C]O[18O]O+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 CaH[13C][18O]O2+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 CaH[13C]O2[18O]+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 Ca[13C]O2[18O] 3.631e-010 3.637e-010 -9.440 -9.439 0.001 H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 [13C]O2[18O]-2 1.861e-010 1.304e-010 -9.730 -9.885 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.714 -136.713 0.001 [14C](4) 1.649e-015 H[14C]O3- 1.332e-015 1.218e-015 -14.876 -14.914 -0.039 [14C]O2 2.772e-016 2.777e-016 -15.557 -15.556 0.001 CaH[14C]O3+ 2.813e-017 2.581e-017 -16.551 -16.588 -0.037 H[14C][18O]O2- 2.657e-018 2.431e-018 -17.576 -17.614 -0.039 H[14C]O[18O]O- 2.657e-018 2.431e-018 -17.576 -17.614 -0.039 H[14C]O2[18O]- 2.657e-018 2.431e-018 -17.576 -17.614 -0.039 Ca[14C]O3 1.542e-018 1.544e-018 -17.812 -17.811 0.001 [14C]O[18O] 1.153e-018 1.155e-018 -17.938 -17.938 0.001 [14C]O3-2 7.902e-019 5.539e-019 -18.102 -18.257 -0.154 CaH[14C]O2[18O]+ 5.613e-020 5.149e-020 -19.251 -19.288 -0.037 CaH[14C][18O]O2+ 5.613e-020 5.149e-020 -19.251 -19.288 -0.037 CaH[14C]O[18O]O+ 5.613e-020 5.149e-020 -19.251 -19.288 -0.037 Ca[14C]O2[18O] 9.229e-021 9.244e-021 -20.035 -20.034 0.001 H[14C][18O]O[18O]- 5.301e-021 4.850e-021 -20.276 -20.314 -0.039 H[14C]O[18O]2- 5.301e-021 4.850e-021 -20.276 -20.314 -0.039 H[14C][18O]2O- 5.301e-021 4.850e-021 -20.276 -20.314 -0.039 [14C]O2[18O]-2 4.730e-021 3.315e-021 -20.325 -20.479 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 1.966e-016 O[18O] 1.962e-016 1.965e-016 -15.707 -15.707 0.001 [18O]2 1.957e-019 1.961e-019 -18.708 -18.708 0.001 ------------------------------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) -123.25 -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) -19.45 -20.96 -1.50 [14C][18O]2 [14C]H4(g) -133.85 -136.71 -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) -16.42 -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) -20.62 -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) -121.30 -124.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.39 -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 23. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 2.12e-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 -6.255 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 -4.7826 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 -6.2108 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 -2.8114 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 -2.2552e-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 -1.6174e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.488e-005 6.469e-005 [14C] 1.593e-015 1.589e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.214 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.223 -124.222 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.105e-006 1.014e-006 -5.956 -5.994 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.586e-040 H2 2.793e-040 2.798e-040 -39.554 -39.553 0.001 O(0) 1.063e-013 O2 5.296e-014 5.305e-014 -13.276 -13.275 0.001 O[18O] 2.113e-016 2.117e-016 -15.675 -15.674 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.180 -126.179 0.001 [13C](4) 6.488e-005 H[13C]O3- 5.233e-005 4.788e-005 -4.281 -4.320 -0.039 [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 CaH[13C]O3+ 1.105e-006 1.014e-006 -5.956 -5.994 -0.037 H[13C][18O]O2- 1.044e-007 9.553e-008 -6.981 -7.020 -0.039 H[13C]O[18O]O- 1.044e-007 9.553e-008 -6.981 -7.020 -0.039 H[13C]O2[18O]- 1.044e-007 9.553e-008 -6.981 -7.020 -0.039 Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 [13C]O[18O] 4.569e-008 4.577e-008 -7.340 -7.339 0.001 [13C]O3-2 3.110e-008 2.180e-008 -7.507 -7.662 -0.154 CaH[13C][18O]O2+ 2.205e-009 2.023e-009 -8.656 -8.694 -0.037 CaH[13C]O2[18O]+ 2.205e-009 2.023e-009 -8.656 -8.694 -0.037 CaH[13C]O[18O]O+ 2.205e-009 2.023e-009 -8.656 -8.694 -0.037 Ca[13C]O2[18O] 3.632e-010 3.638e-010 -9.440 -9.439 0.001 H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 [13C]O2[18O]-2 1.861e-010 1.305e-010 -9.730 -9.885 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.793 -136.792 0.001 [14C](4) 1.593e-015 H[14C]O3- 1.287e-015 1.178e-015 -14.890 -14.929 -0.039 [14C]O2 2.679e-016 2.684e-016 -15.572 -15.571 0.001 CaH[14C]O3+ 2.719e-017 2.494e-017 -16.566 -16.603 -0.037 H[14C][18O]O2- 2.568e-018 2.350e-018 -17.590 -17.629 -0.039 H[14C]O[18O]O- 2.568e-018 2.350e-018 -17.590 -17.629 -0.039 H[14C]O2[18O]- 2.568e-018 2.350e-018 -17.590 -17.629 -0.039 Ca[14C]O3 1.490e-018 1.493e-018 -17.827 -17.826 0.001 [14C]O[18O] 1.114e-018 1.116e-018 -17.953 -17.952 0.001 [14C]O3-2 7.637e-019 5.353e-019 -18.117 -18.271 -0.154 CaH[14C]O2[18O]+ 5.424e-020 4.976e-020 -19.266 -19.303 -0.037 CaH[14C][18O]O2+ 5.424e-020 4.976e-020 -19.266 -19.303 -0.037 CaH[14C]O[18O]O+ 5.424e-020 4.976e-020 -19.266 -19.303 -0.037 Ca[14C]O2[18O] 8.919e-021 8.934e-021 -20.050 -20.049 0.001 H[14C]O[18O]2- 5.123e-021 4.688e-021 -20.290 -20.329 -0.039 H[14C][18O]2O- 5.123e-021 4.688e-021 -20.290 -20.329 -0.039 H[14C][18O]O[18O]- 5.123e-021 4.688e-021 -20.290 -20.329 -0.039 [14C]O2[18O]-2 4.571e-021 3.204e-021 -20.340 -20.494 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 2.118e-016 O[18O] 2.113e-016 2.117e-016 -15.675 -15.674 0.001 [18O]2 2.108e-019 2.112e-019 -18.676 -18.675 0.001 ------------------------------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) -123.32 -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) -19.47 -20.97 -1.50 [14C][18O]2 [14C]H4(g) -133.93 -136.79 -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) -16.39 -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) -20.63 -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) -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 -13.28 -2.89 O2 O[18O](g) -13.08 -15.98 -2.89 O[18O] Reaction step 24. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -6.0972 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 -4.6246 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 -6.0531 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 -2.6531 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 -2.2619e-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 -1.6689e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.489e-005 6.470e-005 [14C] 1.542e-015 1.537e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.179 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.940 -123.939 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.115e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.068e-008 6.078e-008 -7.217 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 6.572e-040 H2 3.286e-040 3.291e-040 -39.483 -39.483 0.001 O(0) 7.683e-014 O2 3.826e-014 3.833e-014 -13.417 -13.416 0.001 O[18O] 1.527e-016 1.529e-016 -15.816 -15.815 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.897 -125.897 0.001 [13C](4) 6.489e-005 H[13C]O3- 5.234e-005 4.789e-005 -4.281 -4.320 -0.039 [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 H[13C]O[18O]O- 1.044e-007 9.555e-008 -6.981 -7.020 -0.039 H[13C]O2[18O]- 1.044e-007 9.555e-008 -6.981 -7.020 -0.039 H[13C][18O]O2- 1.044e-007 9.555e-008 -6.981 -7.020 -0.039 Ca[13C]O3 6.068e-008 6.078e-008 -7.217 -7.216 0.001 [13C]O[18O] 4.570e-008 4.578e-008 -7.340 -7.339 0.001 [13C]O3-2 3.110e-008 2.180e-008 -7.507 -7.662 -0.154 CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 Ca[13C]O2[18O] 3.632e-010 3.638e-010 -9.440 -9.439 0.001 H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 [13C]O2[18O]-2 1.862e-010 1.305e-010 -9.730 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.525 -136.524 0.001 [14C](4) 1.542e-015 H[14C]O3- 1.245e-015 1.139e-015 -14.905 -14.943 -0.039 [14C]O2 2.592e-016 2.597e-016 -15.586 -15.586 0.001 CaH[14C]O3+ 2.630e-017 2.413e-017 -16.580 -16.617 -0.037 H[14C][18O]O2- 2.484e-018 2.273e-018 -17.605 -17.643 -0.039 H[14C]O[18O]O- 2.484e-018 2.273e-018 -17.605 -17.643 -0.039 H[14C]O2[18O]- 2.484e-018 2.273e-018 -17.605 -17.643 -0.039 Ca[14C]O3 1.442e-018 1.444e-018 -17.841 -17.840 0.001 [14C]O[18O] 1.078e-018 1.080e-018 -17.967 -17.967 0.001 [14C]O3-2 7.389e-019 5.179e-019 -18.131 -18.286 -0.154 CaH[14C]O2[18O]+ 5.248e-020 4.815e-020 -19.280 -19.317 -0.037 CaH[14C][18O]O2+ 5.248e-020 4.815e-020 -19.280 -19.317 -0.037 CaH[14C]O[18O]O+ 5.248e-020 4.815e-020 -19.280 -19.317 -0.037 Ca[14C]O2[18O] 8.629e-021 8.644e-021 -20.064 -20.063 0.001 H[14C][18O]2O- 4.957e-021 4.536e-021 -20.305 -20.343 -0.039 H[14C][18O]O[18O]- 4.957e-021 4.536e-021 -20.305 -20.343 -0.039 H[14C]O[18O]2- 4.957e-021 4.536e-021 -20.305 -20.343 -0.039 [14C]O2[18O]-2 4.423e-021 3.100e-021 -20.354 -20.509 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 1.530e-016 O[18O] 1.527e-016 1.529e-016 -15.816 -15.815 0.001 [18O]2 1.523e-019 1.526e-019 -18.817 -18.817 0.001 ------------------------------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) -123.04 -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) -19.48 -20.99 -1.50 [14C][18O]2 [14C]H4(g) -133.66 -136.52 -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) -16.53 -18.82 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -121.08 -123.94 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.33 -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 -13.42 -2.89 O2 O[18O](g) -13.22 -16.12 -2.89 O[18O] Reaction step 25. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -5.9494 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- 1.11302e-002 -4.4766 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 -5.9052 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 -2.5048 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 -2.2654e-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 -1.6473e-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 [13C] 6.490e-005 6.471e-005 [14C] 1.493e-015 1.489e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.139 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.619 -123.618 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 7.906e-040 H2 3.953e-040 3.960e-040 -39.403 -39.402 0.001 O(0) 5.308e-014 O2 2.644e-014 2.648e-014 -13.578 -13.577 0.001 O[18O] 1.055e-016 1.057e-016 -15.977 -15.976 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.576 -125.576 0.001 [13C](4) 6.490e-005 H[13C]O3- 5.234e-005 4.790e-005 -4.281 -4.320 -0.039 [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 H[13C]O2[18O]- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 H[13C][18O]O2- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 H[13C]O[18O]O- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 [13C]O[18O] 4.571e-008 4.578e-008 -7.340 -7.339 0.001 [13C]O3-2 3.111e-008 2.180e-008 -7.507 -7.661 -0.154 CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 Ca[13C]O2[18O] 3.633e-010 3.639e-010 -9.440 -9.439 0.001 H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 [13C]O2[18O]-2 1.862e-010 1.305e-010 -9.730 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.218 -136.217 0.001 [14C](4) 1.493e-015 H[14C]O3- 1.206e-015 1.104e-015 -14.919 -14.957 -0.039 [14C]O2 2.511e-016 2.515e-016 -15.600 -15.599 0.001 CaH[14C]O3+ 2.548e-017 2.337e-017 -16.594 -16.631 -0.037 H[14C][18O]O2- 2.406e-018 2.202e-018 -17.619 -17.657 -0.039 H[14C]O[18O]O- 2.406e-018 2.202e-018 -17.619 -17.657 -0.039 H[14C]O2[18O]- 2.406e-018 2.202e-018 -17.619 -17.657 -0.039 Ca[14C]O3 1.396e-018 1.399e-018 -17.855 -17.854 0.001 [14C]O[18O] 1.044e-018 1.046e-018 -17.981 -17.981 0.001 [14C]O3-2 7.157e-019 5.016e-019 -18.145 -18.300 -0.154 CaH[14C]O2[18O]+ 5.083e-020 4.664e-020 -19.294 -19.331 -0.037 CaH[14C][18O]O2+ 5.083e-020 4.664e-020 -19.294 -19.331 -0.037 CaH[14C]O[18O]O+ 5.083e-020 4.664e-020 -19.294 -19.331 -0.037 Ca[14C]O2[18O] 8.358e-021 8.372e-021 -20.078 -20.077 0.001 H[14C][18O]O[18O]- 4.801e-021 4.393e-021 -20.319 -20.357 -0.039 H[14C]O[18O]2- 4.801e-021 4.393e-021 -20.319 -20.357 -0.039 H[14C][18O]2O- 4.801e-021 4.393e-021 -20.319 -20.357 -0.039 [14C]O2[18O]-2 4.284e-021 3.003e-021 -20.368 -20.522 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 1.057e-016 O[18O] 1.055e-016 1.057e-016 -15.977 -15.976 0.001 [18O]2 1.052e-019 1.054e-019 -18.978 -18.977 0.001 ------------------------------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) -122.72 -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) -19.50 -21.00 -1.50 [14C][18O]2 [14C]H4(g) -133.36 -136.22 -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) -16.69 -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) -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) -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] Reaction step 26. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -5.8105 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 -4.3375 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 -5.7664 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 -2.3655 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 -2.2643e-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 -1.7283e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.491e-005 6.472e-005 [14C] 1.448e-015 1.443e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.115 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.434 -123.433 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.070e-008 6.080e-008 -7.217 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 8.794e-040 H2 4.397e-040 4.404e-040 -39.357 -39.356 0.001 O(0) 4.291e-014 O2 2.137e-014 2.141e-014 -13.670 -13.669 0.001 O[18O] 8.527e-017 8.541e-017 -16.069 -16.068 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.391 -125.391 0.001 [13C](4) 6.491e-005 H[13C]O3- 5.235e-005 4.790e-005 -4.281 -4.320 -0.039 [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 H[13C][18O]O2- 1.045e-007 9.557e-008 -6.981 -7.020 -0.039 H[13C]O[18O]O- 1.045e-007 9.557e-008 -6.981 -7.020 -0.039 H[13C]O2[18O]- 1.045e-007 9.557e-008 -6.981 -7.020 -0.039 Ca[13C]O3 6.070e-008 6.080e-008 -7.217 -7.216 0.001 [13C]O[18O] 4.571e-008 4.579e-008 -7.340 -7.339 0.001 [13C]O3-2 3.111e-008 2.181e-008 -7.507 -7.661 -0.154 CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 Ca[13C]O2[18O] 3.633e-010 3.639e-010 -9.440 -9.439 0.001 H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 [13C]O2[18O]-2 1.862e-010 1.305e-010 -9.730 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.046 -136.045 0.001 [14C](4) 1.448e-015 H[14C]O3- 1.169e-015 1.070e-015 -14.932 -14.971 -0.039 [14C]O2 2.434e-016 2.438e-016 -15.614 -15.613 0.001 CaH[14C]O3+ 2.470e-017 2.266e-017 -16.607 -16.645 -0.037 H[14C][18O]O2- 2.333e-018 2.135e-018 -17.632 -17.671 -0.039 H[14C]O[18O]O- 2.333e-018 2.135e-018 -17.632 -17.671 -0.039 H[14C]O2[18O]- 2.333e-018 2.135e-018 -17.632 -17.671 -0.039 Ca[14C]O3 1.354e-018 1.356e-018 -17.868 -17.868 0.001 [14C]O[18O] 1.012e-018 1.014e-018 -17.995 -17.994 0.001 [14C]O3-2 6.939e-019 4.864e-019 -18.159 -18.313 -0.154 CaH[14C]O2[18O]+ 4.928e-020 4.521e-020 -19.307 -19.345 -0.037 CaH[14C][18O]O2+ 4.928e-020 4.521e-020 -19.307 -19.345 -0.037 CaH[14C]O[18O]O+ 4.928e-020 4.521e-020 -19.307 -19.345 -0.037 Ca[14C]O2[18O] 8.103e-021 8.117e-021 -20.091 -20.091 0.001 H[14C]O[18O]2- 4.655e-021 4.259e-021 -20.332 -20.371 -0.039 H[14C][18O]2O- 4.655e-021 4.259e-021 -20.332 -20.371 -0.039 H[14C][18O]O[18O]- 4.655e-021 4.259e-021 -20.332 -20.371 -0.039 [14C]O2[18O]-2 4.153e-021 2.911e-021 -20.382 -20.536 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 8.544e-017 O[18O] 8.527e-017 8.541e-017 -16.069 -16.068 0.001 [18O]2 8.507e-020 8.521e-020 -19.070 -19.070 0.001 ------------------------------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) -122.53 -125.39 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.51 -21.01 -1.50 [14C][18O]2 [14C]H4(g) -133.19 -136.05 -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) -16.78 -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) -20.67 -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) -120.57 -123.43 -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) -36.21 -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) -10.78 -13.67 -2.89 O2 O[18O](g) -13.48 -16.37 -2.89 O[18O] Reaction step 27. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 7.47e-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 -5.6799 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 -4.2067 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 -5.6357 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 -2.2344 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 -2.2604e-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 -1.7015e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.492e-005 6.473e-005 [14C] 1.405e-015 1.401e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.123 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.494 -123.493 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 8.495e-040 H2 4.248e-040 4.255e-040 -39.372 -39.371 0.001 O(0) 4.598e-014 O2 2.290e-014 2.294e-014 -13.640 -13.639 0.001 O[18O] 9.137e-017 9.152e-017 -16.039 -16.038 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.451 -125.451 0.001 [13C](4) 6.492e-005 H[13C]O3- 5.236e-005 4.791e-005 -4.281 -4.320 -0.039 [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 H[13C]O[18O]O- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 H[13C]O2[18O]- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 H[13C][18O]O2- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 [13C]O[18O] 4.572e-008 4.579e-008 -7.340 -7.339 0.001 [13C]O3-2 3.112e-008 2.181e-008 -7.507 -7.661 -0.154 CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 Ca[13C]O2[18O] 3.634e-010 3.640e-010 -9.440 -9.439 0.001 H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 [13C]O2[18O]-2 1.862e-010 1.305e-010 -9.730 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.119 -136.118 0.001 [14C](4) 1.405e-015 H[14C]O3- 1.135e-015 1.038e-015 -14.945 -14.984 -0.039 [14C]O2 2.362e-016 2.366e-016 -15.627 -15.626 0.001 CaH[14C]O3+ 2.397e-017 2.199e-017 -16.620 -16.658 -0.037 H[14C][18O]O2- 2.264e-018 2.072e-018 -17.645 -17.684 -0.039 H[14C]O[18O]O- 2.264e-018 2.072e-018 -17.645 -17.684 -0.039 H[14C]O2[18O]- 2.264e-018 2.072e-018 -17.645 -17.684 -0.039 Ca[14C]O3 1.314e-018 1.316e-018 -17.881 -17.881 0.001 [14C]O[18O] 9.823e-019 9.839e-019 -18.008 -18.007 0.001 [14C]O3-2 6.734e-019 4.720e-019 -18.172 -18.326 -0.154 CaH[14C]O2[18O]+ 4.782e-020 4.388e-020 -19.320 -19.358 -0.037 CaH[14C][18O]O2+ 4.782e-020 4.388e-020 -19.320 -19.358 -0.037 CaH[14C]O[18O]O+ 4.782e-020 4.388e-020 -19.320 -19.358 -0.037 Ca[14C]O2[18O] 7.864e-021 7.877e-021 -20.104 -20.104 0.001 H[14C][18O]2O- 4.517e-021 4.133e-021 -20.345 -20.384 -0.039 H[14C][18O]O[18O]- 4.517e-021 4.133e-021 -20.345 -20.384 -0.039 H[14C]O[18O]2- 4.517e-021 4.133e-021 -20.345 -20.384 -0.039 [14C]O2[18O]-2 4.030e-021 2.825e-021 -20.395 -20.549 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 9.156e-017 O[18O] 9.137e-017 9.152e-017 -16.039 -16.038 0.001 [18O]2 9.115e-020 9.130e-020 -19.040 -19.040 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -19.52 -21.03 -1.50 [14C][18O]2 [14C]H4(g) -133.26 -136.12 -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) -16.75 -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) -20.69 -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) -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] Reaction step 28. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -5.5567 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) 2.30321e-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 -4.0834 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 -5.5126 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 -2.1108 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 -2.2545e-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 -1.7083e-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 [13C] 6.493e-005 6.474e-005 [14C] 1.364e-015 1.360e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.119 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.465 -123.464 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 8.641e-040 H2 4.321e-040 4.328e-040 -39.364 -39.364 0.001 O(0) 4.444e-014 O2 2.213e-014 2.217e-014 -13.655 -13.654 0.001 O[18O] 8.831e-017 8.846e-017 -16.054 -16.053 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.422 -125.421 0.001 [13C](4) 6.493e-005 H[13C]O3- 5.237e-005 4.791e-005 -4.281 -4.320 -0.039 [13C]O2 1.100e-005 1.101e-005 -4.959 -4.958 0.001 CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 H[13C]O2[18O]- 1.045e-007 9.560e-008 -6.981 -7.020 -0.039 H[13C][18O]O2- 1.045e-007 9.560e-008 -6.981 -7.020 -0.039 H[13C]O[18O]O- 1.045e-007 9.560e-008 -6.981 -7.020 -0.039 Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 [13C]O[18O] 4.572e-008 4.580e-008 -7.340 -7.339 0.001 [13C]O3-2 3.112e-008 2.181e-008 -7.507 -7.661 -0.154 CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 Ca[13C]O2[18O] 3.634e-010 3.640e-010 -9.440 -9.439 0.001 H[13C][18O]O[18O]- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 H[13C][18O]2O- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 H[13C]O[18O]2- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 [13C]O2[18O]-2 1.863e-010 1.306e-010 -9.730 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.102 -136.102 0.001 [14C](4) 1.364e-015 H[14C]O3- 1.102e-015 1.008e-015 -14.958 -14.996 -0.039 [14C]O2 2.294e-016 2.298e-016 -15.639 -15.639 0.001 CaH[14C]O3+ 2.328e-017 2.136e-017 -16.633 -16.670 -0.037 H[14C][18O]O2- 2.199e-018 2.012e-018 -17.658 -17.696 -0.039 H[14C]O[18O]O- 2.199e-018 2.012e-018 -17.658 -17.696 -0.039 H[14C]O2[18O]- 2.199e-018 2.012e-018 -17.658 -17.696 -0.039 Ca[14C]O3 1.276e-018 1.278e-018 -17.894 -17.893 0.001 [14C]O[18O] 9.541e-019 9.556e-019 -18.020 -18.020 0.001 [14C]O3-2 6.540e-019 4.584e-019 -18.184 -18.339 -0.154 CaH[14C]O2[18O]+ 4.645e-020 4.262e-020 -19.333 -19.370 -0.037 CaH[14C][18O]O2+ 4.645e-020 4.262e-020 -19.333 -19.370 -0.037 CaH[14C]O[18O]O+ 4.645e-020 4.262e-020 -19.333 -19.370 -0.037 Ca[14C]O2[18O] 7.638e-021 7.650e-021 -20.117 -20.116 0.001 H[14C][18O]O[18O]- 4.387e-021 4.014e-021 -20.358 -20.396 -0.039 H[14C]O[18O]2- 4.387e-021 4.014e-021 -20.358 -20.396 -0.039 H[14C][18O]2O- 4.387e-021 4.014e-021 -20.358 -20.396 -0.039 [14C]O2[18O]-2 3.915e-021 2.744e-021 -20.407 -20.562 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 8.849e-017 O[18O] 8.831e-017 8.846e-017 -16.054 -16.053 0.001 [18O]2 8.810e-020 8.824e-020 -19.055 -19.054 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.56 -125.42 -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) -19.54 -21.04 -1.50 [14C][18O]2 [14C]H4(g) -133.24 -136.10 -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) -16.76 -19.05 -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) -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) -120.60 -123.46 -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) -36.21 -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) -10.76 -13.65 -2.89 O2 O[18O](g) -13.46 -16.35 -2.89 O[18O] Reaction step 29. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 1.19e-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 -5.4405 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) 2.23889e-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 -3.9669 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 -5.3963 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 -1.9941 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 -2.2469e-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 -1.7542e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.493e-005 6.474e-005 [14C] 1.326e-015 1.323e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.118 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.458 -123.457 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.962e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 8.676e-040 H2 4.338e-040 4.345e-040 -39.363 -39.362 0.001 O(0) 4.408e-014 O2 2.195e-014 2.199e-014 -13.659 -13.658 0.001 O[18O] 8.760e-017 8.774e-017 -16.058 -16.057 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.415 -125.414 0.001 [13C](4) 6.493e-005 H[13C]O3- 5.237e-005 4.792e-005 -4.281 -4.319 -0.039 [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 H[13C][18O]O2- 1.045e-007 9.561e-008 -6.981 -7.020 -0.039 H[13C]O[18O]O- 1.045e-007 9.561e-008 -6.981 -7.020 -0.039 H[13C]O2[18O]- 1.045e-007 9.561e-008 -6.981 -7.020 -0.039 Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 [13C]O[18O] 4.573e-008 4.581e-008 -7.340 -7.339 0.001 [13C]O3-2 3.112e-008 2.181e-008 -7.507 -7.661 -0.154 CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.440 -9.439 0.001 H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.720 -0.039 H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.720 -0.039 H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.720 -0.039 [13C]O2[18O]-2 1.863e-010 1.306e-010 -9.730 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.107 -136.107 0.001 [14C](4) 1.326e-015 H[14C]O3- 1.071e-015 9.803e-016 -14.970 -15.009 -0.039 [14C]O2 2.230e-016 2.234e-016 -15.652 -15.651 0.001 CaH[14C]O3+ 2.263e-017 2.076e-017 -16.645 -16.683 -0.037 H[14C][18O]O2- 2.138e-018 1.956e-018 -17.670 -17.709 -0.039 H[14C]O[18O]O- 2.138e-018 1.956e-018 -17.670 -17.709 -0.039 H[14C]O2[18O]- 2.138e-018 1.956e-018 -17.670 -17.709 -0.039 Ca[14C]O3 1.240e-018 1.242e-018 -17.906 -17.906 0.001 [14C]O[18O] 9.274e-019 9.289e-019 -18.033 -18.032 0.001 [14C]O3-2 6.357e-019 4.456e-019 -18.197 -18.351 -0.154 CaH[14C]O2[18O]+ 4.515e-020 4.143e-020 -19.345 -19.383 -0.037 CaH[14C][18O]O2+ 4.515e-020 4.143e-020 -19.345 -19.383 -0.037 CaH[14C]O[18O]O+ 4.515e-020 4.143e-020 -19.345 -19.383 -0.037 Ca[14C]O2[18O] 7.424e-021 7.437e-021 -20.129 -20.129 0.001 H[14C]O[18O]2- 4.265e-021 3.902e-021 -20.370 -20.409 -0.039 H[14C][18O]2O- 4.265e-021 3.902e-021 -20.370 -20.409 -0.039 H[14C][18O]O[18O]- 4.265e-021 3.902e-021 -20.370 -20.409 -0.039 [14C]O2[18O]-2 3.805e-021 2.667e-021 -20.420 -20.574 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.819e-007 -6.703 -6.740 -0.037 [18O](0) 8.777e-017 O[18O] 8.760e-017 8.774e-017 -16.058 -16.057 0.001 [18O]2 8.739e-020 8.753e-020 -19.059 -19.058 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.55 -125.41 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.55 -21.05 -1.50 [14C][18O]2 [14C]H4(g) -133.25 -136.11 -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) -16.77 -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 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -120.60 -123.46 -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) -36.21 -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] Reaction step 30. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -5.3305 permil R(14C) 2.20959e-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 -3.8568 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 -5.2863 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 -1.8838 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 -2.2373e-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 -1.6961e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.494e-005 6.475e-005 [14C] 1.290e-015 1.287e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.007 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -122.565 -122.564 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.450e-039 H2 7.252e-040 7.264e-040 -39.140 -39.139 0.001 O(0) 1.578e-014 O2 7.856e-015 7.869e-015 -14.105 -14.104 0.001 O[18O] 3.135e-017 3.140e-017 -16.504 -16.503 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -124.522 -124.521 0.001 [13C](4) 6.494e-005 H[13C]O3- 5.238e-005 4.792e-005 -4.281 -4.319 -0.039 [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.993 -0.037 H[13C]O[18O]O- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 H[13C]O2[18O]- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 H[13C][18O]O2- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 [13C]O[18O] 4.574e-008 4.581e-008 -7.340 -7.339 0.001 [13C]O3-2 3.113e-008 2.182e-008 -7.507 -7.661 -0.154 CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.439 -9.439 0.001 H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 [13C]O2[18O]-2 1.863e-010 1.306e-010 -9.730 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.227 -135.226 0.001 [14C](4) 1.290e-015 H[14C]O3- 1.042e-015 9.536e-016 -14.982 -15.021 -0.039 [14C]O2 2.170e-016 2.173e-016 -15.664 -15.663 0.001 CaH[14C]O3+ 2.202e-017 2.020e-017 -16.657 -16.695 -0.037 H[14C][18O]O2- 2.079e-018 1.903e-018 -17.682 -17.721 -0.039 H[14C]O[18O]O- 2.079e-018 1.903e-018 -17.682 -17.721 -0.039 H[14C]O2[18O]- 2.079e-018 1.903e-018 -17.682 -17.721 -0.039 Ca[14C]O3 1.207e-018 1.209e-018 -17.918 -17.918 0.001 [14C]O[18O] 9.022e-019 9.037e-019 -18.045 -18.044 0.001 [14C]O3-2 6.185e-019 4.335e-019 -18.209 -18.363 -0.154 CaH[14C]O2[18O]+ 4.393e-020 4.030e-020 -19.357 -19.395 -0.037 CaH[14C][18O]O2+ 4.393e-020 4.030e-020 -19.357 -19.395 -0.037 CaH[14C]O[18O]O+ 4.393e-020 4.030e-020 -19.357 -19.395 -0.037 Ca[14C]O2[18O] 7.223e-021 7.235e-021 -20.141 -20.141 0.001 H[14C][18O]2O- 4.149e-021 3.796e-021 -20.382 -20.421 -0.039 H[14C][18O]O[18O]- 4.149e-021 3.796e-021 -20.382 -20.421 -0.039 H[14C]O[18O]2- 4.149e-021 3.796e-021 -20.382 -20.421 -0.039 [14C]O2[18O]-2 3.702e-021 2.595e-021 -20.432 -20.586 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 3.141e-017 O[18O] 3.135e-017 3.140e-017 -16.504 -16.503 0.001 [18O]2 3.127e-020 3.133e-020 -19.505 -19.504 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -121.66 -124.52 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.56 -21.06 -1.50 [14C][18O]2 [14C]H4(g) -132.37 -135.23 -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) -17.21 -19.50 -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) -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) -119.70 -122.56 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -35.99 -39.14 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -11.21 -14.10 -2.89 O2 O[18O](g) -13.91 -16.80 -2.89 O[18O] Reaction step 31. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -5.2263 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(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 -3.7525 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 -5.1822 permil R(14C) CO3-2 2.15132e-013 18.295 pmc R(13C) CH4(aq) 1.10422e-002 -12.345 permil R(14C) CH4(aq) 2.12045e-013 18.033 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11603e-002 -1.7793 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 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 -1.6539e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 1.6431e-011 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 [13C] 6.495e-005 6.476e-005 [14C] 1.256e-015 1.253e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.732 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 2.220e-021 CH4 2.220e-021 2.223e-021 -20.654 -20.653 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 4.358e-014 H2 2.179e-014 2.183e-014 -13.662 -13.661 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.060 -65.060 0.001 O[18O] 0.000e+000 0.000e+000 -67.459 -67.459 0.001 [13C](-4) 2.451e-023 [13C]H4 2.451e-023 2.455e-023 -22.611 -22.610 0.001 [13C](4) 6.495e-005 H[13C]O3- 5.238e-005 4.793e-005 -4.281 -4.319 -0.039 [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 H[13C]O2[18O]- 1.045e-007 9.563e-008 -6.981 -7.019 -0.039 H[13C][18O]O2- 1.045e-007 9.563e-008 -6.981 -7.019 -0.039 H[13C]O[18O]O- 1.045e-007 9.563e-008 -6.981 -7.019 -0.039 Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 [13C]O[18O] 4.574e-008 4.582e-008 -7.340 -7.339 0.001 [13C]O3-2 3.113e-008 2.182e-008 -7.507 -7.661 -0.154 CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.439 -9.439 0.001 H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 [13C]O2[18O]-2 1.863e-010 1.306e-010 -9.730 -9.884 -0.154 [14C](-4) 4.707e-034 [14C]H4 4.707e-034 4.715e-034 -33.327 -33.327 0.001 [14C](4) 1.256e-015 H[14C]O3- 1.015e-015 9.284e-016 -14.994 -15.032 -0.039 [14C]O2 2.112e-016 2.116e-016 -15.675 -15.675 0.001 CaH[14C]O3+ 2.143e-017 1.966e-017 -16.669 -16.706 -0.037 H[14C][18O]O2- 2.024e-018 1.852e-018 -17.694 -17.732 -0.039 H[14C]O[18O]O- 2.024e-018 1.852e-018 -17.694 -17.732 -0.039 H[14C]O2[18O]- 2.024e-018 1.852e-018 -17.694 -17.732 -0.039 Ca[14C]O3 1.175e-018 1.177e-018 -17.930 -17.929 0.001 [14C]O[18O] 8.784e-019 8.798e-019 -18.056 -18.056 0.001 [14C]O3-2 6.021e-019 4.220e-019 -18.220 -18.375 -0.154 CaH[14C]O2[18O]+ 4.276e-020 3.923e-020 -19.369 -19.406 -0.037 CaH[14C][18O]O2+ 4.276e-020 3.923e-020 -19.369 -19.406 -0.037 CaH[14C]O[18O]O+ 4.276e-020 3.923e-020 -19.369 -19.406 -0.037 Ca[14C]O2[18O] 7.032e-021 7.043e-021 -20.153 -20.152 0.001 H[14C][18O]O[18O]- 4.039e-021 3.696e-021 -20.394 -20.432 -0.039 H[14C]O[18O]2- 4.039e-021 3.696e-021 -20.394 -20.432 -0.039 H[14C][18O]2O- 4.039e-021 3.696e-021 -20.394 -20.432 -0.039 [14C]O2[18O]-2 3.604e-021 2.526e-021 -20.443 -20.598 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.459 -67.459 0.001 [18O]2 0.000e+000 0.000e+000 -70.460 -70.460 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -19.75 -22.61 -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) -19.57 -21.07 -1.50 [14C][18O]2 [14C]H4(g) -30.47 -33.33 -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) -68.17 -70.46 -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) -20.73 -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) -17.79 -20.65 -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) -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) -62.17 -65.06 -2.89 O2 O[18O](g) -64.87 -67.76 -2.89 O[18O] Reaction step 32. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 8.21e-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 -5.1276 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(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 -3.6536 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 -5.0834 permil R(14C) CO3-2 2.09589e-013 17.824 pmc R(13C) CH4(aq) 1.10433e-002 -12.247 permil R(14C) CH4(aq) 2.06581e-013 17.568 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11614e-002 -1.6801 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 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 -1.5822e-009 0 Alpha 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 1.9984e-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 [13C] 6.495e-005 6.476e-005 [14C] 1.224e-015 1.220e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.835 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.474e-020 CH4 1.474e-020 1.476e-020 -19.832 -19.831 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 6.996e-014 H2 3.498e-014 3.504e-014 -13.456 -13.455 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.472 -65.471 0.001 O[18O] 0.000e+000 0.000e+000 -67.870 -67.870 0.001 [13C](-4) 1.628e-022 [13C]H4 1.628e-022 1.630e-022 -21.788 -21.788 0.001 [13C](4) 6.495e-005 H[13C]O3- 5.239e-005 4.793e-005 -4.281 -4.319 -0.039 [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 H[13C][18O]O2- 1.045e-007 9.564e-008 -6.981 -7.019 -0.039 H[13C]O[18O]O- 1.045e-007 9.564e-008 -6.981 -7.019 -0.039 H[13C]O2[18O]- 1.045e-007 9.564e-008 -6.981 -7.019 -0.039 Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 [13C]O[18O] 4.574e-008 4.582e-008 -7.340 -7.339 0.001 [13C]O3-2 3.113e-008 2.182e-008 -7.507 -7.661 -0.154 CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 [13C]O2[18O]-2 1.863e-010 1.306e-010 -9.730 -9.884 -0.154 [14C](-4) 3.044e-033 [14C]H4 3.044e-033 3.050e-033 -32.516 -32.516 0.001 [14C](4) 1.224e-015 H[14C]O3- 9.885e-016 9.045e-016 -15.005 -15.044 -0.039 [14C]O2 2.058e-016 2.061e-016 -15.687 -15.686 0.001 CaH[14C]O3+ 2.088e-017 1.916e-017 -16.680 -16.718 -0.037 H[14C][18O]O2- 1.972e-018 1.805e-018 -17.705 -17.744 -0.039 H[14C]O[18O]O- 1.972e-018 1.805e-018 -17.705 -17.744 -0.039 H[14C]O2[18O]- 1.972e-018 1.805e-018 -17.705 -17.744 -0.039 Ca[14C]O3 1.144e-018 1.146e-018 -17.941 -17.941 0.001 [14C]O[18O] 8.557e-019 8.571e-019 -18.068 -18.067 0.001 [14C]O3-2 5.866e-019 4.112e-019 -18.232 -18.386 -0.154 CaH[14C]O2[18O]+ 4.166e-020 3.822e-020 -19.380 -19.418 -0.037 CaH[14C][18O]O2+ 4.166e-020 3.822e-020 -19.380 -19.418 -0.037 CaH[14C]O[18O]O+ 4.166e-020 3.822e-020 -19.380 -19.418 -0.037 Ca[14C]O2[18O] 6.850e-021 6.862e-021 -20.164 -20.164 0.001 H[14C]O[18O]2- 3.935e-021 3.601e-021 -20.405 -20.444 -0.039 H[14C][18O]2O- 3.935e-021 3.601e-021 -20.405 -20.444 -0.039 H[14C][18O]O[18O]- 3.935e-021 3.601e-021 -20.405 -20.444 -0.039 [14C]O2[18O]-2 3.511e-021 2.461e-021 -20.455 -20.609 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.870 -67.870 0.001 [18O]2 0.000e+000 0.000e+000 -70.872 -70.871 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -18.93 -21.79 -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) -19.58 -21.09 -1.50 [14C][18O]2 [14C]H4(g) -29.66 -32.52 -2.86 [14C]H4 [14C]O2(g) -14.22 -15.69 -1.47 [14C]O2 [14C]O[18O](g) -16.60 -18.39 -1.79 [14C]O[18O] [18O]2(g) -68.58 -70.87 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -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) -16.97 -19.83 -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) -10.31 -13.46 -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) -62.58 -65.47 -2.89 O2 O[18O](g) -65.28 -68.17 -2.89 O[18O] Reaction step 33. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 2.63e-025 1.75e-021 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99519e-003 -4.9916 permil R(13C) 1.11239e-002 -5.0337 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(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 -3.5596 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 -4.9896 permil R(14C) CO3-2 2.04324e-013 17.376 pmc R(13C) CH4(aq) 1.10443e-002 -12.154 permil R(14C) CH4(aq) 2.01392e-013 17.127 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11625e-002 -1.586 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 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 -1.5413e-009 0 Alpha 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 -3.6637e-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 [13C] 6.496e-005 6.477e-005 [14C] 1.193e-015 1.190e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.868 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 2.690e-020 CH4 2.690e-020 2.694e-020 -19.570 -19.570 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 8.131e-014 H2 4.066e-014 4.072e-014 -13.391 -13.390 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.602 -65.601 0.001 O[18O] 0.000e+000 0.000e+000 -68.001 -68.000 0.001 [13C](-4) 2.971e-022 [13C]H4 2.971e-022 2.976e-022 -21.527 -21.526 0.001 [13C](4) 6.496e-005 H[13C]O3- 5.239e-005 4.794e-005 -4.281 -4.319 -0.039 [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 H[13C]O[18O]O- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 H[13C]O2[18O]- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 H[13C][18O]O2- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 [13C]O[18O] 4.575e-008 4.582e-008 -7.340 -7.339 0.001 [13C]O3-2 3.114e-008 2.182e-008 -7.507 -7.661 -0.154 CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.154 [14C](-4) 5.417e-033 [14C]H4 5.417e-033 5.426e-033 -32.266 -32.266 0.001 [14C](4) 1.193e-015 H[14C]O3- 9.637e-016 8.818e-016 -15.016 -15.055 -0.039 [14C]O2 2.006e-016 2.009e-016 -15.698 -15.697 0.001 CaH[14C]O3+ 2.036e-017 1.868e-017 -16.691 -16.729 -0.037 H[14C][18O]O2- 1.923e-018 1.759e-018 -17.716 -17.755 -0.039 H[14C]O[18O]O- 1.923e-018 1.759e-018 -17.716 -17.755 -0.039 H[14C]O2[18O]- 1.923e-018 1.759e-018 -17.716 -17.755 -0.039 Ca[14C]O3 1.116e-018 1.118e-018 -17.952 -17.952 0.001 [14C]O[18O] 8.342e-019 8.356e-019 -18.079 -18.078 0.001 [14C]O3-2 5.719e-019 4.008e-019 -18.243 -18.397 -0.154 CaH[14C]O2[18O]+ 4.062e-020 3.726e-020 -19.391 -19.429 -0.037 CaH[14C][18O]O2+ 4.062e-020 3.726e-020 -19.391 -19.429 -0.037 CaH[14C]O[18O]O+ 4.062e-020 3.726e-020 -19.391 -19.429 -0.037 Ca[14C]O2[18O] 6.678e-021 6.689e-021 -20.175 -20.175 0.001 H[14C][18O]2O- 3.836e-021 3.510e-021 -20.416 -20.455 -0.039 H[14C][18O]O[18O]- 3.836e-021 3.510e-021 -20.416 -20.455 -0.039 H[14C]O[18O]2- 3.836e-021 3.510e-021 -20.416 -20.455 -0.039 [14C]O2[18O]-2 3.423e-021 2.399e-021 -20.466 -20.620 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.001 -68.000 0.001 [18O]2 0.000e+000 0.000e+000 -71.002 -71.001 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -18.67 -21.53 -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) -19.59 -21.10 -1.50 [14C][18O]2 [14C]H4(g) -29.41 -32.27 -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) -68.71 -71.00 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -16.71 -19.57 -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) -10.24 -13.39 -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) -62.71 -65.60 -2.89 O2 O[18O](g) -65.41 -68.30 -2.89 O[18O] Reaction step 34. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.9445 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(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 -3.4702 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 -4.9003 permil R(14C) CO3-2 1.99317e-013 16.95 pmc R(13C) CH4(aq) 1.10453e-002 -12.065 permil R(14C) CH4(aq) 1.96457e-013 16.707 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11635e-002 -1.4964 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 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 -1.692e-009 0 Alpha 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 -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 [13C] 6.497e-005 6.478e-005 [14C] 1.164e-015 1.160e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.497 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 2.930e-023 CH4 2.930e-023 2.935e-023 -22.533 -22.532 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.477e-014 H2 7.386e-015 7.398e-015 -14.132 -14.131 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -64.121 -64.120 0.001 O[18O] 0.000e+000 0.000e+000 -66.520 -66.519 0.001 [13C](-4) 3.236e-025 [13C]H4 3.236e-025 3.242e-025 -24.490 -24.489 0.001 [13C](4) 6.497e-005 H[13C]O3- 5.240e-005 4.794e-005 -4.281 -4.319 -0.039 [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 H[13C]O2[18O]- 1.045e-007 9.566e-008 -6.981 -7.019 -0.039 H[13C][18O]O2- 1.045e-007 9.566e-008 -6.981 -7.019 -0.039 H[13C]O[18O]O- 1.045e-007 9.566e-008 -6.981 -7.019 -0.039 Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 [13C]O[18O] 4.575e-008 4.583e-008 -7.340 -7.339 0.001 [13C]O3-2 3.114e-008 2.183e-008 -7.507 -7.661 -0.154 CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.154 [14C](-4) 5.756e-036 [14C]H4 5.756e-036 5.766e-036 -35.240 -35.239 0.001 [14C](4) 1.164e-015 H[14C]O3- 9.401e-016 8.602e-016 -15.027 -15.065 -0.039 [14C]O2 1.957e-016 1.960e-016 -15.708 -15.708 0.001 CaH[14C]O3+ 1.986e-017 1.822e-017 -16.702 -16.739 -0.037 H[14C][18O]O2- 1.876e-018 1.716e-018 -17.727 -17.765 -0.039 H[14C]O[18O]O- 1.876e-018 1.716e-018 -17.727 -17.765 -0.039 H[14C]O2[18O]- 1.876e-018 1.716e-018 -17.727 -17.765 -0.039 Ca[14C]O3 1.088e-018 1.090e-018 -17.963 -17.962 0.001 [14C]O[18O] 8.138e-019 8.151e-019 -18.089 -18.089 0.001 [14C]O3-2 5.578e-019 3.910e-019 -18.253 -18.408 -0.154 CaH[14C]O2[18O]+ 3.962e-020 3.635e-020 -19.402 -19.439 -0.037 CaH[14C][18O]O2+ 3.962e-020 3.635e-020 -19.402 -19.439 -0.037 CaH[14C]O[18O]O+ 3.962e-020 3.635e-020 -19.402 -19.439 -0.037 Ca[14C]O2[18O] 6.515e-021 6.525e-021 -20.186 -20.185 0.001 H[14C][18O]O[18O]- 3.742e-021 3.424e-021 -20.427 -20.465 -0.039 H[14C]O[18O]2- 3.742e-021 3.424e-021 -20.427 -20.465 -0.039 H[14C][18O]2O- 3.742e-021 3.424e-021 -20.427 -20.465 -0.039 [14C]O2[18O]-2 3.339e-021 2.340e-021 -20.476 -20.631 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -66.520 -66.519 0.001 [18O]2 0.000e+000 0.000e+000 -69.521 -69.520 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -21.63 -24.49 -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) -19.60 -21.11 -1.50 [14C][18O]2 [14C]H4(g) -32.38 -35.24 -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) -67.23 -69.52 -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) -20.77 -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) -19.67 -22.53 -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) -10.98 -14.13 -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) -61.23 -64.12 -2.89 O2 O[18O](g) -63.93 -66.82 -2.89 O[18O] Reaction step 35. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.8595 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(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 -3.3851 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 -4.8153 permil R(14C) CO3-2 1.94549e-013 16.545 pmc R(13C) CH4(aq) 1.10463e-002 -11.981 permil R(14C) CH4(aq) 0.00000e+000 0 pmc R(18O) Calcite 2.05263e-003 23.653 permil R(13C) Calcite 1.11644e-002 -1.4112 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 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 -1.7571e-009 0 Alpha 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) 0 -1000 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 [13C] 6.497e-005 6.478e-005 [14C] 1.136e-015 1.133e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -0.805 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 8.531e-029 CH4 8.531e-029 8.545e-029 -28.069 -28.068 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 6.102e-016 H2 3.051e-016 3.056e-016 -15.516 -15.515 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -61.353 -61.352 0.001 O[18O] 0.000e+000 0.000e+000 -63.752 -63.751 0.001 [13C](-4) 9.423e-031 [13C]H4 9.423e-031 9.439e-031 -30.026 -30.025 0.001 [13C](4) 6.497e-005 H[13C]O3- 5.240e-005 4.795e-005 -4.281 -4.319 -0.039 [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 H[13C][18O]O2- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 H[13C]O[18O]O- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 H[13C]O2[18O]- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 [13C]O[18O] 4.576e-008 4.583e-008 -7.340 -7.339 0.001 [13C]O3-2 3.114e-008 2.183e-008 -7.507 -7.661 -0.154 CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -40.786 -40.786 0.001 [14C](4) 1.136e-015 H[14C]O3- 9.176e-016 8.396e-016 -15.037 -15.076 -0.039 [14C]O2 1.910e-016 1.913e-016 -15.719 -15.718 0.001 CaH[14C]O3+ 1.938e-017 1.778e-017 -16.713 -16.750 -0.037 H[14C][18O]O2- 1.831e-018 1.675e-018 -17.737 -17.776 -0.039 H[14C]O[18O]O- 1.831e-018 1.675e-018 -17.737 -17.776 -0.039 H[14C]O2[18O]- 1.831e-018 1.675e-018 -17.737 -17.776 -0.039 Ca[14C]O3 1.062e-018 1.064e-018 -17.974 -17.973 0.001 [14C]O[18O] 7.943e-019 7.956e-019 -18.100 -18.099 0.001 [14C]O3-2 5.445e-019 3.817e-019 -18.264 -18.418 -0.154 CaH[14C]O2[18O]+ 3.867e-020 3.548e-020 -19.413 -19.450 -0.037 CaH[14C][18O]O2+ 3.867e-020 3.548e-020 -19.413 -19.450 -0.037 CaH[14C]O[18O]O+ 3.867e-020 3.548e-020 -19.413 -19.450 -0.037 Ca[14C]O2[18O] 6.359e-021 6.369e-021 -20.197 -20.196 0.001 H[14C]O[18O]2- 3.653e-021 3.342e-021 -20.437 -20.476 -0.039 H[14C][18O]2O- 3.653e-021 3.342e-021 -20.437 -20.476 -0.039 H[14C][18O]O[18O]- 3.653e-021 3.342e-021 -20.437 -20.476 -0.039 [14C]O2[18O]-2 3.259e-021 2.284e-021 -20.487 -20.641 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -63.752 -63.751 0.001 [18O]2 0.000e+000 0.000e+000 -66.753 -66.752 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -27.17 -30.03 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.61 -21.12 -1.50 [14C][18O]2 [14C]H4(g) -37.93 -40.79 -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) -64.46 -66.75 -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) -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) -25.21 -28.07 -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) -12.36 -15.51 -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) -58.46 -61.35 -2.89 O2 O[18O](g) -61.16 -64.05 -2.89 O[18O] Reaction step 36. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.7785 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(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 -3.304 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 -4.7343 permil R(14C) CO3-2 1.90005e-013 16.158 pmc R(13C) CH4(aq) 1.10472e-002 -11.9 permil R(14C) CH4(aq) 1.87278e-013 15.927 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11653e-002 -1.3299 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 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 -1.7504e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-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 [13C] 6.498e-005 6.479e-005 [14C] 1.109e-015 1.106e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.571 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 1.144e-022 CH4 1.144e-022 1.146e-022 -21.941 -21.941 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.077e-014 H2 1.038e-014 1.040e-014 -13.984 -13.983 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -64.417 -64.416 0.001 O[18O] 0.000e+000 0.000e+000 -66.816 -66.815 0.001 [13C](-4) 1.264e-024 [13C]H4 1.264e-024 1.266e-024 -23.898 -23.897 0.001 [13C](4) 6.498e-005 H[13C]O3- 5.241e-005 4.795e-005 -4.281 -4.319 -0.039 [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 H[13C]O[18O]O- 1.046e-007 9.567e-008 -6.981 -7.019 -0.039 H[13C]O2[18O]- 1.046e-007 9.567e-008 -6.981 -7.019 -0.039 H[13C][18O]O2- 1.046e-007 9.567e-008 -6.981 -7.019 -0.039 Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 [13C]O[18O] 4.576e-008 4.584e-008 -7.340 -7.339 0.001 [13C]O3-2 3.114e-008 2.183e-008 -7.507 -7.661 -0.154 CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 [13C]O2[18O]-2 1.864e-010 1.307e-010 -9.730 -9.884 -0.154 [14C](-4) 2.143e-035 [14C]H4 2.143e-035 2.147e-035 -34.669 -34.668 0.001 [14C](4) 1.109e-015 H[14C]O3- 8.961e-016 8.200e-016 -15.048 -15.086 -0.039 [14C]O2 1.866e-016 1.869e-016 -15.729 -15.728 0.001 CaH[14C]O3+ 1.893e-017 1.737e-017 -16.723 -16.760 -0.037 H[14C][18O]O2- 1.788e-018 1.636e-018 -17.748 -17.786 -0.039 H[14C]O[18O]O- 1.788e-018 1.636e-018 -17.748 -17.786 -0.039 H[14C]O2[18O]- 1.788e-018 1.636e-018 -17.748 -17.786 -0.039 Ca[14C]O3 1.038e-018 1.039e-018 -17.984 -17.983 0.001 [14C]O[18O] 7.758e-019 7.770e-019 -18.110 -18.110 0.001 [14C]O3-2 5.318e-019 3.727e-019 -18.274 -18.429 -0.154 CaH[14C]O2[18O]+ 3.777e-020 3.465e-020 -19.423 -19.460 -0.037 CaH[14C][18O]O2+ 3.777e-020 3.465e-020 -19.423 -19.460 -0.037 CaH[14C]O[18O]O+ 3.777e-020 3.465e-020 -19.423 -19.460 -0.037 Ca[14C]O2[18O] 6.210e-021 6.221e-021 -20.207 -20.206 0.001 H[14C][18O]2O- 3.567e-021 3.264e-021 -20.448 -20.486 -0.039 H[14C][18O]O[18O]- 3.567e-021 3.264e-021 -20.448 -20.486 -0.039 H[14C]O[18O]2- 3.567e-021 3.264e-021 -20.448 -20.486 -0.039 [14C]O2[18O]-2 3.183e-021 2.231e-021 -20.497 -20.651 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -66.816 -66.815 0.001 [18O]2 0.000e+000 0.000e+000 -69.817 -69.816 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -21.04 -23.90 -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) -19.62 -21.13 -1.50 [14C][18O]2 [14C]H4(g) -31.81 -34.67 -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) -67.53 -69.82 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -20.79 -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) -19.08 -21.94 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.83 -13.98 -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) -61.52 -64.42 -2.89 O2 O[18O](g) -64.22 -67.12 -2.89 O[18O] Reaction step 37. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.7012 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(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 -3.2266 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 -4.657 permil R(14C) CO3-2 1.85667e-013 15.79 pmc R(13C) CH4(aq) 1.10480e-002 -11.824 permil R(14C) CH4(aq) 1.83003e-013 15.563 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11662e-002 -1.2523 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 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 -1.7093e-009 0 Alpha 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 -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 [13C] 6.498e-005 6.479e-005 [14C] 1.084e-015 1.081e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.918 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 6.822e-020 CH4 6.822e-020 6.833e-020 -19.166 -19.165 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.026e-013 H2 5.131e-014 5.139e-014 -13.290 -13.289 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.804 -65.804 0.001 O[18O] 0.000e+000 0.000e+000 -68.203 -68.203 0.001 [13C](-4) 7.537e-022 [13C]H4 7.537e-022 7.549e-022 -21.123 -21.122 0.001 [13C](4) 6.498e-005 H[13C]O3- 5.241e-005 4.795e-005 -4.281 -4.319 -0.039 [13C]O2 1.101e-005 1.102e-005 -4.958 -4.958 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 H[13C]O2[18O]- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 H[13C][18O]O2- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 H[13C]O[18O]O- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 [13C]O[18O] 4.576e-008 4.584e-008 -7.339 -7.339 0.001 [13C]O3-2 3.115e-008 2.183e-008 -7.507 -7.661 -0.154 CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 [13C]O2[18O]-2 1.864e-010 1.307e-010 -9.730 -9.884 -0.154 [14C](-4) 1.248e-032 [14C]H4 1.248e-032 1.251e-032 -31.904 -31.903 0.001 [14C](4) 1.084e-015 H[14C]O3- 8.757e-016 8.012e-016 -15.058 -15.096 -0.039 [14C]O2 1.823e-016 1.826e-016 -15.739 -15.739 0.001 CaH[14C]O3+ 1.850e-017 1.697e-017 -16.733 -16.770 -0.037 H[14C][18O]O2- 1.747e-018 1.599e-018 -17.758 -17.796 -0.039 H[14C]O[18O]O- 1.747e-018 1.599e-018 -17.758 -17.796 -0.039 H[14C]O2[18O]- 1.747e-018 1.599e-018 -17.758 -17.796 -0.039 Ca[14C]O3 1.014e-018 1.016e-018 -17.994 -17.993 0.001 [14C]O[18O] 7.580e-019 7.593e-019 -18.120 -18.120 0.001 [14C]O3-2 5.196e-019 3.642e-019 -18.284 -18.439 -0.154 CaH[14C]O2[18O]+ 3.691e-020 3.386e-020 -19.433 -19.470 -0.037 CaH[14C][18O]O2+ 3.691e-020 3.386e-020 -19.433 -19.470 -0.037 CaH[14C]O[18O]O+ 3.691e-020 3.386e-020 -19.433 -19.470 -0.037 Ca[14C]O2[18O] 6.069e-021 6.079e-021 -20.217 -20.216 0.001 H[14C][18O]O[18O]- 3.486e-021 3.190e-021 -20.458 -20.496 -0.039 H[14C]O[18O]2- 3.486e-021 3.190e-021 -20.458 -20.496 -0.039 H[14C][18O]2O- 3.486e-021 3.190e-021 -20.458 -20.496 -0.039 [14C]O2[18O]-2 3.110e-021 2.180e-021 -20.507 -20.662 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -68.203 -68.203 0.001 [18O]2 0.000e+000 0.000e+000 -71.204 -71.204 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -18.26 -21.12 -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) -19.63 -21.14 -1.50 [14C][18O]2 [14C]H4(g) -29.04 -31.90 -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) -68.91 -71.20 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -16.31 -19.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.14 -13.29 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.91 -65.80 -2.89 O2 O[18O](g) -65.61 -68.50 -2.89 O[18O] Reaction step 38. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.6273 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(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 -3.1526 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 -4.5832 permil R(14C) CO3-2 1.81524e-013 15.437 pmc R(13C) CH4(aq) 1.10488e-002 -11.75 permil R(14C) CH4(aq) 1.78919e-013 15.216 pmc R(18O) Calcite 2.05263e-003 23.654 permil R(13C) Calcite 1.11670e-002 -1.1782 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 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 -1.7656e-009 0 Alpha 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 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 [13C] 6.499e-005 6.480e-005 [14C] 1.060e-015 1.057e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = -1.772 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 4.611e-021 CH4 4.611e-021 4.619e-021 -20.336 -20.335 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.232e-014 H2 2.616e-014 2.620e-014 -13.582 -13.582 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -65.219 -65.218 0.001 O[18O] 0.000e+000 0.000e+000 -67.618 -67.617 0.001 [13C](-4) 5.095e-023 [13C]H4 5.095e-023 5.103e-023 -22.293 -22.292 0.001 [13C](4) 6.499e-005 H[13C]O3- 5.241e-005 4.796e-005 -4.281 -4.319 -0.039 [13C]O2 1.101e-005 1.102e-005 -4.958 -4.958 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 H[13C][18O]O2- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 H[13C]O[18O]O- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 H[13C]O2[18O]- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 [13C]O[18O] 4.577e-008 4.584e-008 -7.339 -7.339 0.001 [13C]O3-2 3.115e-008 2.183e-008 -7.507 -7.661 -0.154 CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 [13C]O2[18O]-2 1.864e-010 1.307e-010 -9.729 -9.884 -0.154 [14C](-4) 8.250e-034 [14C]H4 8.250e-034 8.264e-034 -33.084 -33.083 0.001 [14C](4) 1.060e-015 H[14C]O3- 8.561e-016 7.834e-016 -15.067 -15.106 -0.039 [14C]O2 1.782e-016 1.785e-016 -15.749 -15.748 0.001 CaH[14C]O3+ 1.809e-017 1.659e-017 -16.743 -16.780 -0.037 H[14C][18O]O2- 1.708e-018 1.563e-018 -17.767 -17.806 -0.039 H[14C]O[18O]O- 1.708e-018 1.563e-018 -17.767 -17.806 -0.039 H[14C]O2[18O]- 1.708e-018 1.563e-018 -17.767 -17.806 -0.039 Ca[14C]O3 9.912e-019 9.929e-019 -18.004 -18.003 0.001 [14C]O[18O] 7.411e-019 7.424e-019 -18.130 -18.129 0.001 [14C]O3-2 5.080e-019 3.561e-019 -18.294 -18.448 -0.154 CaH[14C]O2[18O]+ 3.608e-020 3.310e-020 -19.443 -19.480 -0.037 CaH[14C][18O]O2+ 3.608e-020 3.310e-020 -19.443 -19.480 -0.037 CaH[14C]O[18O]O+ 3.608e-020 3.310e-020 -19.443 -19.480 -0.037 Ca[14C]O2[18O] 5.933e-021 5.943e-021 -20.227 -20.226 0.001 H[14C]O[18O]2- 3.408e-021 3.118e-021 -20.467 -20.506 -0.039 H[14C][18O]2O- 3.408e-021 3.118e-021 -20.467 -20.506 -0.039 H[14C][18O]O[18O]- 3.408e-021 3.118e-021 -20.467 -20.506 -0.039 [14C]O2[18O]-2 3.041e-021 2.131e-021 -20.517 -20.671 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 0.000e+000 O[18O] 0.000e+000 0.000e+000 -67.618 -67.617 0.001 [18O]2 0.000e+000 0.000e+000 -70.619 -70.619 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -19.43 -22.29 -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) -19.64 -21.15 -1.50 [14C][18O]2 [14C]H4(g) -30.22 -33.08 -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) -68.33 -70.62 -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) -20.81 -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) -17.48 -20.34 -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) -10.43 -13.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -62.33 -65.22 -2.89 O2 O[18O](g) -65.03 -67.92 -2.89 O[18O] Reaction step 39. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.5567 permil R(14C) 1.77547e-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) 1.75014e-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 -3.0818 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 -4.5125 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 -1.1073 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 -2.2597e-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 -1.72e-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 [13C] 6.499e-005 6.480e-005 [14C] 1.037e-015 1.034e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.116 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 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 Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.436 -123.436 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 8.782e-040 H2 4.391e-040 4.398e-040 -39.357 -39.357 0.001 O(0) 4.302e-014 O2 2.143e-014 2.146e-014 -13.669 -13.668 0.001 O[18O] 8.550e-017 8.564e-017 -16.068 -16.067 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.393 -125.392 0.001 [13C](4) 6.499e-005 H[13C]O3- 5.242e-005 4.796e-005 -4.281 -4.319 -0.039 [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 H[13C]O[18O]O- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 H[13C]O2[18O]- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 H[13C][18O]O2- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 [13C]O3-2 3.115e-008 2.183e-008 -7.507 -7.661 -0.154 CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 H[13C][18O]2O- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 [13C]O2[18O]-2 1.864e-010 1.307e-010 -9.729 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.193 -136.193 0.001 [14C](4) 1.037e-015 H[14C]O3- 8.375e-016 7.663e-016 -15.077 -15.116 -0.039 [14C]O2 1.743e-016 1.746e-016 -15.759 -15.758 0.001 CaH[14C]O3+ 1.769e-017 1.623e-017 -16.752 -16.790 -0.037 H[14C][18O]O2- 1.671e-018 1.529e-018 -17.777 -17.816 -0.039 H[14C]O[18O]O- 1.671e-018 1.529e-018 -17.777 -17.816 -0.039 H[14C]O2[18O]- 1.671e-018 1.529e-018 -17.777 -17.816 -0.039 Ca[14C]O3 9.696e-019 9.712e-019 -18.013 -18.013 0.001 [14C]O[18O] 7.250e-019 7.261e-019 -18.140 -18.139 0.001 [14C]O3-2 4.970e-019 3.483e-019 -18.304 -18.458 -0.154 CaH[14C]O2[18O]+ 3.530e-020 3.238e-020 -19.452 -19.490 -0.037 CaH[14C][18O]O2+ 3.530e-020 3.238e-020 -19.452 -19.490 -0.037 CaH[14C]O[18O]O+ 3.530e-020 3.238e-020 -19.452 -19.490 -0.037 Ca[14C]O2[18O] 5.804e-021 5.813e-021 -20.236 -20.236 0.001 H[14C][18O]2O- 3.334e-021 3.050e-021 -20.477 -20.516 -0.039 H[14C][18O]O[18O]- 3.334e-021 3.050e-021 -20.477 -20.516 -0.039 H[14C]O[18O]2- 3.334e-021 3.050e-021 -20.477 -20.516 -0.039 [14C]O2[18O]-2 2.975e-021 2.085e-021 -20.527 -20.681 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 8.567e-017 O[18O] 8.550e-017 8.564e-017 -16.068 -16.067 0.001 [18O]2 8.529e-020 8.543e-020 -19.069 -19.068 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.53 -125.39 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.65 -21.16 -1.50 [14C][18O]2 [14C]H4(g) -133.33 -136.19 -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) -16.78 -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) -20.82 -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) -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) -10.78 -13.67 -2.89 O2 O[18O](g) -13.48 -16.37 -2.89 O[18O] Reaction step 40. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.4891 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 -3.0141 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 -4.4449 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 -1.0394 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 -2.2784e-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 -1.6748e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.500e-005 6.481e-005 [14C] 1.015e-015 1.012e-015 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.082 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.168 -123.167 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 1.025e-039 H2 5.125e-040 5.133e-040 -39.290 -39.290 0.001 O(0) 3.159e-014 O2 1.573e-014 1.576e-014 -13.803 -13.803 0.001 O[18O] 6.277e-017 6.288e-017 -16.202 -16.202 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.125 -125.124 0.001 [13C](4) 6.500e-005 H[13C]O3- 5.242e-005 4.796e-005 -4.280 -4.319 -0.039 [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 H[13C]O2[18O]- 1.046e-007 9.570e-008 -6.981 -7.019 -0.039 H[13C][18O]O2- 1.046e-007 9.570e-008 -6.981 -7.019 -0.039 H[13C]O[18O]O- 1.046e-007 9.570e-008 -6.981 -7.019 -0.039 Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 [13C]O3-2 3.115e-008 2.183e-008 -7.507 -7.661 -0.154 CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 H[13C][18O]2O- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -135.934 -135.934 0.001 [14C](4) 1.015e-015 H[14C]O3- 8.196e-016 7.499e-016 -15.086 -15.125 -0.039 [14C]O2 1.706e-016 1.709e-016 -15.768 -15.767 0.001 CaH[14C]O3+ 1.731e-017 1.588e-017 -16.762 -16.799 -0.037 H[14C][18O]O2- 1.635e-018 1.496e-018 -17.786 -17.825 -0.039 H[14C]O[18O]O- 1.635e-018 1.496e-018 -17.786 -17.825 -0.039 H[14C]O2[18O]- 1.635e-018 1.496e-018 -17.786 -17.825 -0.039 Ca[14C]O3 9.489e-019 9.504e-019 -18.023 -18.022 0.001 [14C]O[18O] 7.095e-019 7.106e-019 -18.149 -18.148 0.001 [14C]O3-2 4.863e-019 3.409e-019 -18.313 -18.467 -0.154 CaH[14C]O2[18O]+ 3.454e-020 3.169e-020 -19.462 -19.499 -0.037 CaH[14C][18O]O2+ 3.454e-020 3.169e-020 -19.462 -19.499 -0.037 CaH[14C]O[18O]O+ 3.454e-020 3.169e-020 -19.462 -19.499 -0.037 Ca[14C]O2[18O] 5.680e-021 5.689e-021 -20.246 -20.245 0.001 H[14C][18O]O[18O]- 3.263e-021 2.985e-021 -20.486 -20.525 -0.039 H[14C]O[18O]2- 3.263e-021 2.985e-021 -20.486 -20.525 -0.039 H[14C][18O]2O- 3.263e-021 2.985e-021 -20.486 -20.525 -0.039 [14C]O2[18O]-2 2.911e-021 2.040e-021 -20.536 -20.690 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 6.290e-017 O[18O] 6.277e-017 6.288e-017 -16.202 -16.202 0.001 [18O]2 6.262e-020 6.272e-020 -19.203 -19.203 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.26 -125.12 -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) -19.66 -21.17 -1.50 [14C][18O]2 [14C]H4(g) -133.07 -135.93 -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) -16.91 -19.20 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -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) -120.31 -123.17 -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) -36.14 -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) -10.91 -13.80 -2.89 O2 O[18O](g) -13.61 -16.50 -2.89 O[18O] Reaction step 41. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.4243 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 -2.9492 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 -4.3801 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 -0.97441 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 -2.2718e-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 -1.6008e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.500e-005 6.481e-005 [14C] 9.934e-016 9.905e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.101 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.317 -123.316 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.935e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 9.408e-040 H2 4.704e-040 4.712e-040 -39.328 -39.327 0.001 O(0) 3.749e-014 O2 1.867e-014 1.870e-014 -13.729 -13.728 0.001 O[18O] 7.451e-017 7.463e-017 -16.128 -16.127 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.274 -125.273 0.001 [13C](4) 6.500e-005 H[13C]O3- 5.242e-005 4.797e-005 -4.280 -4.319 -0.039 [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 H[13C][18O]O2- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.578e-008 4.585e-008 -7.339 -7.339 0.001 [13C]O3-2 3.115e-008 2.184e-008 -7.506 -7.661 -0.154 CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.092 -136.092 0.001 [14C](4) 9.934e-016 H[14C]O3- 8.024e-016 7.342e-016 -15.096 -15.134 -0.039 [14C]O2 1.670e-016 1.673e-016 -15.777 -15.776 0.001 CaH[14C]O3+ 1.695e-017 1.555e-017 -16.771 -16.808 -0.037 H[14C][18O]O2- 1.601e-018 1.465e-018 -17.796 -17.834 -0.039 H[14C]O[18O]O- 1.601e-018 1.465e-018 -17.796 -17.834 -0.039 H[14C]O2[18O]- 1.601e-018 1.465e-018 -17.796 -17.834 -0.039 Ca[14C]O3 9.290e-019 9.306e-019 -18.032 -18.031 0.001 [14C]O[18O] 6.946e-019 6.958e-019 -18.158 -18.158 0.001 [14C]O3-2 4.762e-019 3.338e-019 -18.322 -18.477 -0.154 CaH[14C]O2[18O]+ 3.382e-020 3.103e-020 -19.471 -19.508 -0.037 CaH[14C][18O]O2+ 3.382e-020 3.103e-020 -19.471 -19.508 -0.037 CaH[14C]O[18O]O+ 3.382e-020 3.103e-020 -19.471 -19.508 -0.037 Ca[14C]O2[18O] 5.561e-021 5.570e-021 -20.255 -20.254 0.001 H[14C]O[18O]2- 3.194e-021 2.923e-021 -20.496 -20.534 -0.039 H[14C][18O]2O- 3.194e-021 2.923e-021 -20.496 -20.534 -0.039 H[14C][18O]O[18O]- 3.194e-021 2.923e-021 -20.496 -20.534 -0.039 [14C]O2[18O]-2 2.850e-021 1.998e-021 -20.545 -20.699 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 7.466e-017 O[18O] 7.451e-017 7.463e-017 -16.128 -16.127 0.001 [18O]2 7.433e-020 7.445e-020 -19.129 -19.128 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.41 -125.27 -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) -19.67 -21.18 -1.50 [14C][18O]2 [14C]H4(g) -133.23 -136.09 -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) -16.84 -19.13 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -120.46 -123.32 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.18 -39.33 -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) -10.84 -13.73 -2.89 O2 O[18O](g) -13.54 -16.43 -2.89 O[18O] Reaction step 42. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.3621 permil R(14C) 1.66634e-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 -2.887 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 -4.3179 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 -0.91205 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 -2.2716e-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 -1.6217e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.500e-005 6.481e-005 [14C] 9.731e-016 9.702e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.180 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.951 -123.950 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 6.531e-040 H2 3.265e-040 3.271e-040 -39.486 -39.485 0.001 O(0) 7.780e-014 O2 3.874e-014 3.881e-014 -13.412 -13.411 0.001 O[18O] 1.546e-016 1.549e-016 -15.811 -15.810 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.908 -125.907 0.001 [13C](4) 6.500e-005 H[13C]O3- 5.243e-005 4.797e-005 -4.280 -4.319 -0.039 [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 H[13C]O[18O]O- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.578e-008 4.585e-008 -7.339 -7.339 0.001 [13C]O3-2 3.116e-008 2.184e-008 -7.506 -7.661 -0.154 CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.735 -136.735 0.001 [14C](4) 9.731e-016 H[14C]O3- 7.860e-016 7.192e-016 -15.105 -15.143 -0.039 [14C]O2 1.636e-016 1.639e-016 -15.786 -15.785 0.001 CaH[14C]O3+ 1.660e-017 1.523e-017 -16.780 -16.817 -0.037 H[14C][18O]O2- 1.568e-018 1.435e-018 -17.805 -17.843 -0.039 H[14C]O[18O]O- 1.568e-018 1.435e-018 -17.805 -17.843 -0.039 H[14C]O2[18O]- 1.568e-018 1.435e-018 -17.805 -17.843 -0.039 Ca[14C]O3 9.100e-019 9.115e-019 -18.041 -18.040 0.001 [14C]O[18O] 6.804e-019 6.815e-019 -18.167 -18.167 0.001 [14C]O3-2 4.664e-019 3.269e-019 -18.331 -18.486 -0.154 CaH[14C]O2[18O]+ 3.313e-020 3.039e-020 -19.480 -19.517 -0.037 CaH[14C][18O]O2+ 3.313e-020 3.039e-020 -19.480 -19.517 -0.037 CaH[14C]O[18O]O+ 3.313e-020 3.039e-020 -19.480 -19.517 -0.037 Ca[14C]O2[18O] 5.447e-021 5.456e-021 -20.264 -20.263 0.001 H[14C][18O]2O- 3.129e-021 2.863e-021 -20.505 -20.543 -0.039 H[14C][18O]O[18O]- 3.129e-021 2.863e-021 -20.505 -20.543 -0.039 H[14C]O[18O]2- 3.129e-021 2.863e-021 -20.505 -20.543 -0.039 [14C]O2[18O]-2 2.792e-021 1.957e-021 -20.554 -20.708 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 1.549e-016 O[18O] 1.546e-016 1.549e-016 -15.811 -15.810 0.001 [18O]2 1.542e-019 1.545e-019 -18.812 -18.811 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.05 -125.91 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.68 -21.19 -1.50 [14C][18O]2 [14C]H4(g) -133.87 -136.73 -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) -16.52 -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) -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) -121.09 -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) -36.34 -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) -10.52 -13.41 -2.89 O2 O[18O](g) -13.22 -16.11 -2.89 O[18O] Reaction step 43. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.3025 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 -2.8272 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 -4.2583 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 -0.85219 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 -2.2462e-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 -1.7378e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.501e-005 6.482e-005 [14C] 9.535e-016 9.508e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.169 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.861 -123.860 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 6.878e-040 H2 3.439e-040 3.444e-040 -39.464 -39.463 0.001 O(0) 7.015e-014 O2 3.494e-014 3.499e-014 -13.457 -13.456 0.001 O[18O] 1.394e-016 1.396e-016 -15.856 -15.855 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.818 -125.817 0.001 [13C](4) 6.501e-005 H[13C]O3- 5.243e-005 4.797e-005 -4.280 -4.319 -0.039 [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 H[13C]O2[18O]- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.578e-008 4.586e-008 -7.339 -7.339 0.001 [13C]O3-2 3.116e-008 2.184e-008 -7.506 -7.661 -0.154 CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.654 -136.654 0.001 [14C](4) 9.535e-016 H[14C]O3- 7.702e-016 7.047e-016 -15.113 -15.152 -0.039 [14C]O2 1.603e-016 1.606e-016 -15.795 -15.794 0.001 CaH[14C]O3+ 1.627e-017 1.493e-017 -16.789 -16.826 -0.037 H[14C][18O]O2- 1.537e-018 1.406e-018 -17.813 -17.852 -0.039 H[14C]O[18O]O- 1.537e-018 1.406e-018 -17.813 -17.852 -0.039 H[14C]O2[18O]- 1.537e-018 1.406e-018 -17.813 -17.852 -0.039 Ca[14C]O3 8.917e-019 8.932e-019 -18.050 -18.049 0.001 [14C]O[18O] 6.667e-019 6.678e-019 -18.176 -18.175 0.001 [14C]O3-2 4.570e-019 3.204e-019 -18.340 -18.494 -0.154 CaH[14C]O2[18O]+ 3.246e-020 2.978e-020 -19.489 -19.526 -0.037 CaH[14C][18O]O2+ 3.246e-020 2.978e-020 -19.489 -19.526 -0.037 CaH[14C]O[18O]O+ 3.246e-020 2.978e-020 -19.489 -19.526 -0.037 Ca[14C]O2[18O] 5.338e-021 5.346e-021 -20.273 -20.272 0.001 H[14C][18O]O[18O]- 3.066e-021 2.805e-021 -20.513 -20.552 -0.039 H[14C]O[18O]2- 3.066e-021 2.805e-021 -20.513 -20.552 -0.039 H[14C][18O]2O- 3.066e-021 2.805e-021 -20.513 -20.552 -0.039 [14C]O2[18O]-2 2.736e-021 1.917e-021 -20.563 -20.717 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 1.397e-016 O[18O] 1.394e-016 1.396e-016 -15.856 -15.855 0.001 [18O]2 1.391e-019 1.393e-019 -18.857 -18.856 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -122.96 -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) -19.69 -21.19 -1.50 [14C][18O]2 [14C]H4(g) -133.79 -136.65 -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) -16.57 -18.86 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -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) -121.00 -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 -13.46 -2.89 O2 O[18O](g) -13.26 -16.16 -2.89 O[18O] Reaction step 44. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.2452 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 -4.201 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 -0.79469 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 -2.2301e-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 -1.6848e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.501e-005 6.482e-005 [14C] 9.348e-016 9.321e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.197 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.089 -124.089 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 6.031e-040 H2 3.016e-040 3.021e-040 -39.521 -39.520 0.001 O(0) 9.122e-014 O2 4.543e-014 4.550e-014 -13.343 -13.342 0.001 O[18O] 1.813e-016 1.816e-016 -15.742 -15.741 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.046 -126.045 0.001 [13C](4) 6.501e-005 H[13C]O3- 5.243e-005 4.798e-005 -4.280 -4.319 -0.039 [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 H[13C][18O]O2- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.578e-008 4.586e-008 -7.339 -7.339 0.001 [13C]O3-2 3.116e-008 2.184e-008 -7.506 -7.661 -0.154 CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.891 -136.890 0.001 [14C](4) 9.348e-016 H[14C]O3- 7.550e-016 6.909e-016 -15.122 -15.161 -0.039 [14C]O2 1.572e-016 1.574e-016 -15.804 -15.803 0.001 CaH[14C]O3+ 1.595e-017 1.463e-017 -16.797 -16.835 -0.037 H[14C][18O]O2- 1.506e-018 1.378e-018 -17.822 -17.861 -0.039 H[14C]O[18O]O- 1.506e-018 1.378e-018 -17.822 -17.861 -0.039 H[14C]O2[18O]- 1.506e-018 1.378e-018 -17.822 -17.861 -0.039 Ca[14C]O3 8.742e-019 8.756e-019 -18.058 -18.058 0.001 [14C]O[18O] 6.536e-019 6.547e-019 -18.185 -18.184 0.001 [14C]O3-2 4.481e-019 3.140e-019 -18.349 -18.503 -0.154 CaH[14C]O2[18O]+ 3.182e-020 2.920e-020 -19.497 -19.535 -0.037 CaH[14C][18O]O2+ 3.182e-020 2.920e-020 -19.497 -19.535 -0.037 CaH[14C]O[18O]O+ 3.182e-020 2.920e-020 -19.497 -19.535 -0.037 Ca[14C]O2[18O] 5.232e-021 5.241e-021 -20.281 -20.281 0.001 H[14C]O[18O]2- 3.006e-021 2.750e-021 -20.522 -20.561 -0.039 H[14C][18O]2O- 3.006e-021 2.750e-021 -20.522 -20.561 -0.039 H[14C][18O]O[18O]- 3.006e-021 2.750e-021 -20.522 -20.561 -0.039 [14C]O2[18O]-2 2.682e-021 1.880e-021 -20.572 -20.726 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 1.816e-016 O[18O] 1.813e-016 1.816e-016 -15.742 -15.741 0.001 [18O]2 1.808e-019 1.811e-019 -18.743 -18.742 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.19 -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) -19.70 -21.20 -1.50 [14C][18O]2 [14C]H4(g) -134.03 -136.89 -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) -16.45 -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) -20.86 -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) -121.23 -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 45. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.1901 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 -2.7147 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 -4.1459 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 -0.7394 permil R(14C) Calcite 1.58074e-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 -2.2555e-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 -1.6213e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.501e-005 6.482e-005 [14C] 9.167e-016 9.141e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.232 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.370 -124.369 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.132e-040 H2 2.566e-040 2.570e-040 -39.591 -39.590 0.001 O(0) 1.260e-013 O2 6.276e-014 6.286e-014 -13.202 -13.202 0.001 O[18O] 2.504e-016 2.508e-016 -15.601 -15.601 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.326 -126.326 0.001 [13C](4) 6.501e-005 H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 H[13C]O[18O]O- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.579e-008 4.586e-008 -7.339 -7.339 0.001 [13C]O3-2 3.116e-008 2.184e-008 -7.506 -7.661 -0.154 CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.180 -137.180 0.001 [14C](4) 9.167e-016 H[14C]O3- 7.405e-016 6.775e-016 -15.130 -15.169 -0.039 [14C]O2 1.541e-016 1.544e-016 -15.812 -15.811 0.001 CaH[14C]O3+ 1.564e-017 1.435e-017 -16.806 -16.843 -0.037 H[14C][18O]O2- 1.477e-018 1.352e-018 -17.831 -17.869 -0.039 H[14C]O[18O]O- 1.477e-018 1.352e-018 -17.831 -17.869 -0.039 H[14C]O2[18O]- 1.477e-018 1.352e-018 -17.831 -17.869 -0.039 Ca[14C]O3 8.573e-019 8.587e-019 -18.067 -18.066 0.001 [14C]O[18O] 6.410e-019 6.420e-019 -18.193 -18.192 0.001 [14C]O3-2 4.394e-019 3.080e-019 -18.357 -18.511 -0.154 CaH[14C]O2[18O]+ 3.121e-020 2.863e-020 -19.506 -19.543 -0.037 CaH[14C][18O]O2+ 3.121e-020 2.863e-020 -19.506 -19.543 -0.037 CaH[14C]O[18O]O+ 3.121e-020 2.863e-020 -19.506 -19.543 -0.037 Ca[14C]O2[18O] 5.131e-021 5.140e-021 -20.290 -20.289 0.001 H[14C][18O]2O- 2.948e-021 2.697e-021 -20.531 -20.569 -0.039 H[14C][18O]O[18O]- 2.948e-021 2.697e-021 -20.531 -20.569 -0.039 H[14C]O[18O]2- 2.948e-021 2.697e-021 -20.531 -20.569 -0.039 [14C]O2[18O]-2 2.630e-021 1.843e-021 -20.580 -20.734 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 2.509e-016 O[18O] 2.504e-016 2.508e-016 -15.601 -15.601 0.001 [18O]2 2.498e-019 2.502e-019 -18.602 -18.602 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.47 -126.33 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 [14C]H4(g) -134.32 -137.18 -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) -16.31 -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) -20.87 -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) -121.51 -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 46. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 1.11339e-002 -4.1371 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 -11.263 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 -2.6616 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 -0.6862 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 -2.2566e-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 -1.7805e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.502e-005 6.483e-005 [14C] 8.994e-016 8.968e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.231 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.359 -124.359 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.163e-040 H2 2.582e-040 2.586e-040 -39.588 -39.587 0.001 O(0) 1.245e-013 O2 6.199e-014 6.209e-014 -13.208 -13.207 0.001 O[18O] 2.474e-016 2.478e-016 -15.607 -15.606 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.316 -126.315 0.001 [13C](4) 6.502e-005 H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 H[13C]O2[18O]- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.579e-008 4.586e-008 -7.339 -7.339 0.001 [13C]O3-2 3.116e-008 2.184e-008 -7.506 -7.661 -0.154 CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.178 -137.177 0.001 [14C](4) 8.994e-016 H[14C]O3- 7.264e-016 6.647e-016 -15.139 -15.177 -0.039 [14C]O2 1.512e-016 1.515e-016 -15.820 -15.820 0.001 CaH[14C]O3+ 1.535e-017 1.408e-017 -16.814 -16.851 -0.037 H[14C][18O]O2- 1.449e-018 1.326e-018 -17.839 -17.877 -0.039 H[14C]O[18O]O- 1.449e-018 1.326e-018 -17.839 -17.877 -0.039 H[14C]O2[18O]- 1.449e-018 1.326e-018 -17.839 -17.877 -0.039 Ca[14C]O3 8.411e-019 8.425e-019 -18.075 -18.074 0.001 [14C]O[18O] 6.289e-019 6.299e-019 -18.201 -18.201 0.001 [14C]O3-2 4.311e-019 3.022e-019 -18.365 -18.520 -0.154 CaH[14C]O2[18O]+ 3.062e-020 2.809e-020 -19.514 -19.551 -0.037 CaH[14C][18O]O2+ 3.062e-020 2.809e-020 -19.514 -19.551 -0.037 CaH[14C]O[18O]O+ 3.062e-020 2.809e-020 -19.514 -19.551 -0.037 Ca[14C]O2[18O] 5.034e-021 5.043e-021 -20.298 -20.297 0.001 H[14C][18O]O[18O]- 2.892e-021 2.646e-021 -20.539 -20.577 -0.039 H[14C]O[18O]2- 2.892e-021 2.646e-021 -20.539 -20.577 -0.039 H[14C][18O]2O- 2.892e-021 2.646e-021 -20.539 -20.577 -0.039 [14C]O2[18O]-2 2.580e-021 1.809e-021 -20.588 -20.743 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 2.479e-016 O[18O] 2.474e-016 2.478e-016 -15.607 -15.606 0.001 [18O]2 2.468e-019 2.472e-019 -18.608 -18.607 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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 -21.22 -1.50 [14C][18O]2 [14C]H4(g) -134.32 -137.18 -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) -16.32 -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) -20.88 -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) -121.50 -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 -13.21 -2.89 O2 O[18O](g) -13.01 -15.91 -2.89 O[18O] Reaction step 47. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.086 permil R(14C) 1.51150e-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 -4.0418 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 -0.63499 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 -2.2712e-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 -1.7208e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.502e-005 6.483e-005 [14C] 8.827e-016 8.801e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.210 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.194 -124.193 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.678e-040 H2 2.839e-040 2.844e-040 -39.547 -39.546 0.001 O(0) 1.029e-013 O2 5.126e-014 5.135e-014 -13.290 -13.289 0.001 O[18O] 2.046e-016 2.049e-016 -15.689 -15.688 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.151 -126.150 0.001 [13C](4) 6.502e-005 H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 H[13C][18O]O2- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.338 0.001 [13C]O3-2 3.116e-008 2.184e-008 -7.506 -7.661 -0.154 CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.021 -137.020 0.001 [14C](4) 8.827e-016 H[14C]O3- 7.129e-016 6.523e-016 -15.147 -15.186 -0.039 [14C]O2 1.484e-016 1.487e-016 -15.829 -15.828 0.001 CaH[14C]O3+ 1.506e-017 1.382e-017 -16.822 -16.860 -0.037 H[14C][18O]O2- 1.422e-018 1.302e-018 -17.847 -17.886 -0.039 H[14C]O[18O]O- 1.422e-018 1.302e-018 -17.847 -17.886 -0.039 H[14C]O2[18O]- 1.422e-018 1.302e-018 -17.847 -17.886 -0.039 Ca[14C]O3 8.254e-019 8.268e-019 -18.083 -18.083 0.001 [14C]O[18O] 6.172e-019 6.182e-019 -18.210 -18.209 0.001 [14C]O3-2 4.231e-019 2.965e-019 -18.374 -18.528 -0.154 CaH[14C]O2[18O]+ 3.005e-020 2.757e-020 -19.522 -19.560 -0.037 CaH[14C][18O]O2+ 3.005e-020 2.757e-020 -19.522 -19.560 -0.037 CaH[14C]O[18O]O+ 3.005e-020 2.757e-020 -19.522 -19.560 -0.037 Ca[14C]O2[18O] 4.941e-021 4.949e-021 -20.306 -20.305 0.001 H[14C]O[18O]2- 2.838e-021 2.597e-021 -20.547 -20.586 -0.039 H[14C][18O]2O- 2.838e-021 2.597e-021 -20.547 -20.586 -0.039 H[14C][18O]O[18O]- 2.838e-021 2.597e-021 -20.547 -20.586 -0.039 [14C]O2[18O]-2 2.532e-021 1.775e-021 -20.596 -20.751 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 2.050e-016 O[18O] 2.046e-016 2.049e-016 -15.689 -15.688 0.001 [18O]2 2.041e-019 2.044e-019 -18.690 -18.690 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.29 -126.15 -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) -19.72 -21.23 -1.50 [14C][18O]2 [14C]H4(g) -134.16 -137.02 -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) -16.40 -18.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -121.33 -124.19 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -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) -10.40 -13.29 -2.89 O2 O[18O](g) -13.10 -15.99 -2.89 O[18O] Reaction step 48. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.0368 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 -2.5612 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 -3.9926 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 -0.58563 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 -2.2621e-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 -1.5568e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.502e-005 6.483e-005 [14C] 8.666e-016 8.640e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.214 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.220 -124.219 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.595e-040 H2 2.797e-040 2.802e-040 -39.553 -39.553 0.001 O(0) 1.060e-013 O2 5.280e-014 5.289e-014 -13.277 -13.277 0.001 O[18O] 2.107e-016 2.110e-016 -15.676 -15.676 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.176 -126.176 0.001 [13C](4) 6.502e-005 H[13C]O3- 5.244e-005 4.799e-005 -4.280 -4.319 -0.039 [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 H[13C]O[18O]O- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.338 0.001 [13C]O3-2 3.117e-008 2.184e-008 -7.506 -7.661 -0.154 CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.865e-010 1.308e-010 -9.729 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.055 -137.054 0.001 [14C](4) 8.666e-016 H[14C]O3- 6.999e-016 6.404e-016 -15.155 -15.194 -0.039 [14C]O2 1.457e-016 1.459e-016 -15.837 -15.836 0.001 CaH[14C]O3+ 1.479e-017 1.356e-017 -16.830 -16.868 -0.037 H[14C][18O]O2- 1.397e-018 1.278e-018 -17.855 -17.894 -0.039 H[14C]O[18O]O- 1.397e-018 1.278e-018 -17.855 -17.894 -0.039 H[14C]O2[18O]- 1.397e-018 1.278e-018 -17.855 -17.894 -0.039 Ca[14C]O3 8.104e-019 8.117e-019 -18.091 -18.091 0.001 [14C]O[18O] 6.059e-019 6.069e-019 -18.218 -18.217 0.001 [14C]O3-2 4.154e-019 2.911e-019 -18.382 -18.536 -0.154 CaH[14C]O2[18O]+ 2.950e-020 2.706e-020 -19.530 -19.568 -0.037 CaH[14C][18O]O2+ 2.950e-020 2.706e-020 -19.530 -19.568 -0.037 CaH[14C]O[18O]O+ 2.950e-020 2.706e-020 -19.530 -19.568 -0.037 Ca[14C]O2[18O] 4.851e-021 4.859e-021 -20.314 -20.313 0.001 H[14C][18O]2O- 2.786e-021 2.549e-021 -20.555 -20.594 -0.039 H[14C][18O]O[18O]- 2.786e-021 2.549e-021 -20.555 -20.594 -0.039 H[14C]O[18O]2- 2.786e-021 2.549e-021 -20.555 -20.594 -0.039 [14C]O2[18O]-2 2.486e-021 1.743e-021 -20.604 -20.759 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 2.111e-016 O[18O] 2.107e-016 2.110e-016 -15.676 -15.676 0.001 [18O]2 2.102e-019 2.105e-019 -18.677 -18.677 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -19.73 -21.24 -1.50 [14C][18O]2 [14C]H4(g) -134.19 -137.05 -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) -16.39 -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) -20.90 -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) -121.36 -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 -13.28 -2.89 O2 O[18O](g) -13.08 -15.98 -2.89 O[18O] Reaction step 49. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 2.10e-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 -3.9894 permil R(14C) 1.45734e-013 12.393 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 -2.5137 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 -3.9452 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 -0.53805 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 -2.2317e-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 -1.8813e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.503e-005 6.484e-005 [14C] 8.510e-016 8.485e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.216 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.241 -124.241 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.526e-040 H2 2.763e-040 2.767e-040 -39.559 -39.558 0.001 O(0) 1.087e-013 O2 5.412e-014 5.421e-014 -13.267 -13.266 0.001 O[18O] 2.160e-016 2.163e-016 -15.666 -15.665 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.198 -126.197 0.001 [13C](4) 6.503e-005 H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 H[13C]O2[18O]- 1.046e-007 9.575e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.046e-007 9.575e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.046e-007 9.575e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 [13C]O3-2 3.117e-008 2.185e-008 -7.506 -7.661 -0.154 CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.084 -137.083 0.001 [14C](4) 8.510e-016 H[14C]O3- 6.874e-016 6.290e-016 -15.163 -15.201 -0.039 [14C]O2 1.431e-016 1.433e-016 -15.844 -15.844 0.001 CaH[14C]O3+ 1.452e-017 1.332e-017 -16.838 -16.875 -0.037 H[14C][18O]O2- 1.371e-018 1.255e-018 -17.863 -17.901 -0.039 H[14C]O[18O]O- 1.371e-018 1.255e-018 -17.863 -17.901 -0.039 H[14C]O2[18O]- 1.371e-018 1.255e-018 -17.863 -17.901 -0.039 Ca[14C]O3 7.959e-019 7.972e-019 -18.099 -18.098 0.001 [14C]O[18O] 5.950e-019 5.960e-019 -18.225 -18.225 0.001 [14C]O3-2 4.079e-019 2.859e-019 -18.389 -18.544 -0.154 CaH[14C]O2[18O]+ 2.897e-020 2.658e-020 -19.538 -19.575 -0.037 CaH[14C][18O]O2+ 2.897e-020 2.658e-020 -19.538 -19.575 -0.037 CaH[14C]O[18O]O+ 2.897e-020 2.658e-020 -19.538 -19.575 -0.037 Ca[14C]O2[18O] 4.764e-021 4.772e-021 -20.322 -20.321 0.001 H[14C][18O]O[18O]- 2.736e-021 2.504e-021 -20.563 -20.601 -0.039 H[14C]O[18O]2- 2.736e-021 2.504e-021 -20.563 -20.601 -0.039 H[14C][18O]2O- 2.736e-021 2.504e-021 -20.563 -20.601 -0.039 [14C]O2[18O]-2 2.442e-021 1.711e-021 -20.612 -20.767 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.586e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 2.164e-016 O[18O] 2.160e-016 2.163e-016 -15.666 -15.665 0.001 [18O]2 2.154e-019 2.158e-019 -18.667 -18.666 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -19.74 -21.24 -1.50 [14C][18O]2 [14C]H4(g) -134.22 -137.08 -2.86 [14C]H4 [14C]O2(g) -14.37 -15.84 -1.47 [14C]O2 [14C]O[18O](g) -16.76 -18.54 -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) -20.90 -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) -121.38 -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] Reaction step 50. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.9437 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 -11.071 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 -2.4679 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 -0.49214 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 -2.281e-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 -1.7317e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.503e-005 6.484e-005 [14C] 8.360e-016 8.336e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.182 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -123.966 -123.965 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 6.476e-040 H2 3.238e-040 3.243e-040 -39.490 -39.489 0.001 O(0) 7.913e-014 O2 3.941e-014 3.947e-014 -13.404 -13.404 0.001 O[18O] 1.573e-016 1.575e-016 -15.803 -15.803 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -125.922 -125.921 0.001 [13C](4) 6.503e-005 H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 H[13C][18O]O2- 1.046e-007 9.575e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.046e-007 9.575e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.046e-007 9.575e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 [13C]O3-2 3.117e-008 2.185e-008 -7.506 -7.661 -0.154 CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.884 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.816 -136.815 0.001 [14C](4) 8.360e-016 H[14C]O3- 6.753e-016 6.179e-016 -15.171 -15.209 -0.039 [14C]O2 1.406e-016 1.408e-016 -15.852 -15.851 0.001 CaH[14C]O3+ 1.427e-017 1.309e-017 -16.846 -16.883 -0.037 H[14C][18O]O2- 1.347e-018 1.233e-018 -17.871 -17.909 -0.039 H[14C]O[18O]O- 1.347e-018 1.233e-018 -17.871 -17.909 -0.039 H[14C]O2[18O]- 1.347e-018 1.233e-018 -17.871 -17.909 -0.039 Ca[14C]O3 7.818e-019 7.831e-019 -18.107 -18.106 0.001 [14C]O[18O] 5.846e-019 5.855e-019 -18.233 -18.232 0.001 [14C]O3-2 4.007e-019 2.809e-019 -18.397 -18.551 -0.154 CaH[14C]O2[18O]+ 2.846e-020 2.611e-020 -19.546 -19.583 -0.037 CaH[14C][18O]O2+ 2.846e-020 2.611e-020 -19.546 -19.583 -0.037 CaH[14C]O[18O]O+ 2.846e-020 2.611e-020 -19.546 -19.583 -0.037 Ca[14C]O2[18O] 4.680e-021 4.688e-021 -20.330 -20.329 0.001 H[14C]O[18O]2- 2.688e-021 2.460e-021 -20.571 -20.609 -0.039 H[14C][18O]2O- 2.688e-021 2.460e-021 -20.571 -20.609 -0.039 H[14C][18O]O[18O]- 2.688e-021 2.460e-021 -20.571 -20.609 -0.039 [14C]O2[18O]-2 2.399e-021 1.681e-021 -20.620 -20.774 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 1.576e-016 O[18O] 1.573e-016 1.575e-016 -15.803 -15.803 0.001 [18O]2 1.569e-019 1.571e-019 -18.804 -18.804 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.06 -125.92 -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) -19.75 -21.25 -1.50 [14C][18O]2 [14C]H4(g) -133.96 -136.82 -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) -16.51 -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) -20.91 -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) -121.11 -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] Reaction step 51. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.8995 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 -3.8553 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 -0.44782 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 -2.2782e-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 -1.5087e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.503e-005 6.484e-005 [14C] 8.216e-016 8.192e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.200 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.113 -124.112 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.951e-040 H2 2.976e-040 2.980e-040 -39.526 -39.526 0.001 O(0) 9.370e-014 O2 4.666e-014 4.674e-014 -13.331 -13.330 0.001 O[18O] 1.862e-016 1.865e-016 -15.730 -15.729 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.069 -126.068 0.001 [13C](4) 6.503e-005 H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O[18O]O- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.580e-008 4.588e-008 -7.339 -7.338 0.001 [13C]O3-2 3.117e-008 2.185e-008 -7.506 -7.661 -0.154 CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -136.971 -136.970 0.001 [14C](4) 8.216e-016 H[14C]O3- 6.636e-016 6.072e-016 -15.178 -15.217 -0.039 [14C]O2 1.381e-016 1.384e-016 -15.860 -15.859 0.001 CaH[14C]O3+ 1.402e-017 1.286e-017 -16.853 -16.891 -0.037 H[14C][18O]O2- 1.324e-018 1.211e-018 -17.878 -17.917 -0.039 H[14C]O[18O]O- 1.324e-018 1.211e-018 -17.878 -17.917 -0.039 H[14C]O2[18O]- 1.324e-018 1.211e-018 -17.878 -17.917 -0.039 Ca[14C]O3 7.683e-019 7.696e-019 -18.114 -18.114 0.001 [14C]O[18O] 5.745e-019 5.754e-019 -18.241 -18.240 0.001 [14C]O3-2 3.938e-019 2.760e-019 -18.405 -18.559 -0.154 CaH[14C]O2[18O]+ 2.797e-020 2.566e-020 -19.553 -19.591 -0.037 CaH[14C][18O]O2+ 2.797e-020 2.566e-020 -19.553 -19.591 -0.037 CaH[14C]O[18O]O+ 2.797e-020 2.566e-020 -19.553 -19.591 -0.037 Ca[14C]O2[18O] 4.599e-021 4.606e-021 -20.337 -20.337 0.001 H[14C][18O]2O- 2.642e-021 2.417e-021 -20.578 -20.617 -0.039 H[14C][18O]O[18O]- 2.642e-021 2.417e-021 -20.578 -20.617 -0.039 H[14C]O[18O]2- 2.642e-021 2.417e-021 -20.578 -20.617 -0.039 [14C]O2[18O]-2 2.357e-021 1.652e-021 -20.628 -20.782 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 1.866e-016 O[18O] 1.862e-016 1.865e-016 -15.730 -15.729 0.001 [18O]2 1.858e-019 1.861e-019 -18.731 -18.730 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.21 -126.07 -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) -19.76 -21.26 -1.50 [14C][18O]2 [14C]H4(g) -134.11 -136.97 -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) -16.44 -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) -20.92 -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) -121.25 -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) -36.38 -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) -10.44 -13.33 -2.89 O2 O[18O](g) -13.14 -16.03 -2.89 O[18O] Reaction step 52. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.8568 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 -2.3809 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 -3.8126 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 -0.405 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 -2.2555e-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 -1.6233e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.504e-005 6.485e-005 [14C] 8.076e-016 8.053e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.229 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.342 -124.341 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.215e-040 H2 2.607e-040 2.612e-040 -39.584 -39.583 0.001 O(0) 1.220e-013 O2 6.077e-014 6.087e-014 -13.216 -13.216 0.001 O[18O] 2.425e-016 2.429e-016 -15.615 -15.615 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.298 -126.298 0.001 [13C](4) 6.504e-005 H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O2[18O]- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.580e-008 4.588e-008 -7.339 -7.338 0.001 [13C]O3-2 3.117e-008 2.185e-008 -7.506 -7.661 -0.154 CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.207 -137.207 0.001 [14C](4) 8.076e-016 H[14C]O3- 6.523e-016 5.969e-016 -15.186 -15.224 -0.039 [14C]O2 1.358e-016 1.360e-016 -15.867 -15.866 0.001 CaH[14C]O3+ 1.378e-017 1.264e-017 -16.861 -16.898 -0.037 H[14C][18O]O2- 1.302e-018 1.191e-018 -17.886 -17.924 -0.039 H[14C]O[18O]O- 1.302e-018 1.191e-018 -17.886 -17.924 -0.039 H[14C]O2[18O]- 1.302e-018 1.191e-018 -17.886 -17.924 -0.039 Ca[14C]O3 7.553e-019 7.565e-019 -18.122 -18.121 0.001 [14C]O[18O] 5.647e-019 5.656e-019 -18.248 -18.247 0.001 [14C]O3-2 3.871e-019 2.713e-019 -18.412 -18.567 -0.154 CaH[14C]O2[18O]+ 2.749e-020 2.522e-020 -19.561 -19.598 -0.037 CaH[14C][18O]O2+ 2.749e-020 2.522e-020 -19.561 -19.598 -0.037 CaH[14C]O[18O]O+ 2.749e-020 2.522e-020 -19.561 -19.598 -0.037 Ca[14C]O2[18O] 4.521e-021 4.528e-021 -20.345 -20.344 0.001 H[14C][18O]O[18O]- 2.597e-021 2.376e-021 -20.586 -20.624 -0.039 H[14C]O[18O]2- 2.597e-021 2.376e-021 -20.586 -20.624 -0.039 H[14C][18O]2O- 2.597e-021 2.376e-021 -20.586 -20.624 -0.039 [14C]O2[18O]-2 2.317e-021 1.624e-021 -20.635 -20.789 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 2.430e-016 O[18O] 2.425e-016 2.429e-016 -15.615 -15.615 0.001 [18O]2 2.419e-019 2.423e-019 -18.616 -18.616 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.44 -126.30 -2.86 [13C]H4 [13C]O2(g) -3.49 -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) -134.35 -137.21 -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) -16.33 -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) -20.93 -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) -121.48 -124.34 -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) -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) -10.32 -13.22 -2.89 O2 O[18O](g) -13.02 -15.92 -2.89 O[18O] Reaction step 53. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.8156 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 -2.3396 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 -0.36361 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 -2.2486e-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 -1.7397e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.504e-005 6.485e-005 [14C] 7.941e-016 7.918e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.221 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.276 -124.275 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 5.418e-040 H2 2.709e-040 2.713e-040 -39.567 -39.566 0.001 O(0) 1.130e-013 O2 5.629e-014 5.639e-014 -13.250 -13.249 0.001 O[18O] 2.246e-016 2.250e-016 -15.649 -15.648 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.232 -126.231 0.001 [13C](4) 6.504e-005 H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C][18O]O2- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.580e-008 4.588e-008 -7.339 -7.338 0.001 [13C]O3-2 3.117e-008 2.185e-008 -7.506 -7.661 -0.154 CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.148 -137.148 0.001 [14C](4) 7.941e-016 H[14C]O3- 6.414e-016 5.869e-016 -15.193 -15.231 -0.039 [14C]O2 1.335e-016 1.337e-016 -15.874 -15.874 0.001 CaH[14C]O3+ 1.355e-017 1.243e-017 -16.868 -16.905 -0.037 H[14C][18O]O2- 1.280e-018 1.171e-018 -17.893 -17.931 -0.039 H[14C]O[18O]O- 1.280e-018 1.171e-018 -17.893 -17.931 -0.039 H[14C]O2[18O]- 1.280e-018 1.171e-018 -17.893 -17.931 -0.039 Ca[14C]O3 7.426e-019 7.439e-019 -18.129 -18.129 0.001 [14C]O[18O] 5.553e-019 5.562e-019 -18.256 -18.255 0.001 [14C]O3-2 3.806e-019 2.668e-019 -18.420 -18.574 -0.154 CaH[14C]O2[18O]+ 2.703e-020 2.480e-020 -19.568 -19.606 -0.037 CaH[14C][18O]O2+ 2.703e-020 2.480e-020 -19.568 -19.606 -0.037 CaH[14C]O[18O]O+ 2.703e-020 2.480e-020 -19.568 -19.606 -0.037 Ca[14C]O2[18O] 4.445e-021 4.452e-021 -20.352 -20.351 0.001 H[14C]O[18O]2- 2.553e-021 2.336e-021 -20.593 -20.631 -0.039 H[14C][18O]2O- 2.553e-021 2.336e-021 -20.593 -20.631 -0.039 H[14C][18O]O[18O]- 2.553e-021 2.336e-021 -20.593 -20.631 -0.039 [14C]O2[18O]-2 2.278e-021 1.597e-021 -20.642 -20.797 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 2.251e-016 O[18O] 2.246e-016 2.250e-016 -15.649 -15.648 0.001 [18O]2 2.241e-019 2.245e-019 -18.650 -18.649 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.37 -126.23 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.77 -21.27 -1.50 [14C][18O]2 [14C]H4(g) -134.29 -137.15 -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) -16.36 -18.65 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -121.41 -124.27 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.42 -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) -10.36 -13.25 -2.89 O2 O[18O](g) -13.06 -15.95 -2.89 O[18O] Reaction step 54. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.7757 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 -2.2997 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 -0.32359 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 -2.2802e-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 -1.7174e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.504e-005 6.485e-005 [14C] 7.811e-016 7.788e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.242 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.446 -124.445 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 4.912e-040 H2 2.456e-040 2.460e-040 -39.610 -39.609 0.001 O(0) 1.375e-013 O2 6.850e-014 6.861e-014 -13.164 -13.164 0.001 O[18O] 2.733e-016 2.738e-016 -15.563 -15.563 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.402 -126.402 0.001 [13C](4) 6.504e-005 H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 [13C]O3-2 3.117e-008 2.185e-008 -7.506 -7.661 -0.154 CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.326 -137.325 0.001 [14C](4) 7.811e-016 H[14C]O3- 6.309e-016 5.772e-016 -15.200 -15.239 -0.039 [14C]O2 1.313e-016 1.315e-016 -15.882 -15.881 0.001 CaH[14C]O3+ 1.333e-017 1.223e-017 -16.875 -16.913 -0.037 H[14C][18O]O2- 1.259e-018 1.152e-018 -17.900 -17.939 -0.039 H[14C]O[18O]O- 1.259e-018 1.152e-018 -17.900 -17.939 -0.039 H[14C]O2[18O]- 1.259e-018 1.152e-018 -17.900 -17.939 -0.039 Ca[14C]O3 7.304e-019 7.316e-019 -18.136 -18.136 0.001 [14C]O[18O] 5.461e-019 5.470e-019 -18.263 -18.262 0.001 [14C]O3-2 3.744e-019 2.624e-019 -18.427 -18.581 -0.154 CaH[14C]O2[18O]+ 2.659e-020 2.439e-020 -19.575 -19.613 -0.037 CaH[14C][18O]O2+ 2.659e-020 2.439e-020 -19.575 -19.613 -0.037 CaH[14C]O[18O]O+ 2.659e-020 2.439e-020 -19.575 -19.613 -0.037 Ca[14C]O2[18O] 4.372e-021 4.379e-021 -20.359 -20.359 0.001 H[14C][18O]2O- 2.511e-021 2.298e-021 -20.600 -20.639 -0.039 H[14C][18O]O[18O]- 2.511e-021 2.298e-021 -20.600 -20.639 -0.039 H[14C]O[18O]2- 2.511e-021 2.298e-021 -20.600 -20.639 -0.039 [14C]O2[18O]-2 2.241e-021 1.571e-021 -20.650 -20.804 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 2.739e-016 O[18O] 2.733e-016 2.738e-016 -15.563 -15.563 0.001 [18O]2 2.727e-019 2.731e-019 -18.564 -18.564 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -19.78 -21.28 -1.50 [14C][18O]2 [14C]H4(g) -134.47 -137.33 -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) -121.59 -124.45 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.46 -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 55. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.7371 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 -2.261 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 -0.28486 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 -2.2625e-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 -1.7846e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.504e-005 6.485e-005 [14C] 7.684e-016 7.662e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.258 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.572 -124.571 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 4.569e-040 H2 2.285e-040 2.288e-040 -39.641 -39.640 0.001 O(0) 1.589e-013 O2 7.915e-014 7.928e-014 -13.102 -13.101 0.001 O[18O] 3.158e-016 3.164e-016 -15.501 -15.500 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.528 -126.527 0.001 [13C](4) 6.504e-005 H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.661 -0.154 CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.459 -137.458 0.001 [14C](4) 7.684e-016 H[14C]O3- 6.207e-016 5.679e-016 -15.207 -15.246 -0.039 [14C]O2 1.292e-016 1.294e-016 -15.889 -15.888 0.001 CaH[14C]O3+ 1.311e-017 1.203e-017 -16.882 -16.920 -0.037 H[14C][18O]O2- 1.238e-018 1.133e-018 -17.907 -17.946 -0.039 H[14C]O[18O]O- 1.238e-018 1.133e-018 -17.907 -17.946 -0.039 H[14C]O2[18O]- 1.238e-018 1.133e-018 -17.907 -17.946 -0.039 Ca[14C]O3 7.186e-019 7.198e-019 -18.144 -18.143 0.001 [14C]O[18O] 5.373e-019 5.382e-019 -18.270 -18.269 0.001 [14C]O3-2 3.683e-019 2.582e-019 -18.434 -18.588 -0.154 CaH[14C]O2[18O]+ 2.616e-020 2.400e-020 -19.582 -19.620 -0.037 CaH[14C][18O]O2+ 2.616e-020 2.400e-020 -19.582 -19.620 -0.037 CaH[14C]O[18O]O+ 2.616e-020 2.400e-020 -19.582 -19.620 -0.037 Ca[14C]O2[18O] 4.301e-021 4.308e-021 -20.366 -20.366 0.001 H[14C][18O]O[18O]- 2.471e-021 2.261e-021 -20.607 -20.646 -0.039 H[14C]O[18O]2- 2.471e-021 2.261e-021 -20.607 -20.646 -0.039 H[14C][18O]2O- 2.471e-021 2.261e-021 -20.607 -20.646 -0.039 [14C]O2[18O]-2 2.205e-021 1.545e-021 -20.657 -20.811 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 3.165e-016 O[18O] 3.158e-016 3.164e-016 -15.501 -15.500 0.001 [18O]2 3.151e-019 3.156e-019 -18.502 -18.501 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.67 -126.53 -2.86 [13C]H4 [13C]O2(g) -3.49 -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) -134.60 -137.46 -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) -16.21 -18.50 -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) -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) -121.71 -124.57 -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) -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) -10.21 -13.10 -2.89 O2 O[18O](g) -12.91 -15.80 -2.89 O[18O] Reaction step 56. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 3.18e-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 -3.6997 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 -2.2236 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 -3.6555 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 -0.24736 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 -2.2623e-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 -1.5441e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.505e-005 6.486e-005 [14C] 7.562e-016 7.540e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.261 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.600 -124.600 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 4.494e-040 H2 2.247e-040 2.251e-040 -39.648 -39.648 0.001 O(0) 1.643e-013 O2 8.184e-014 8.197e-014 -13.087 -13.086 0.001 O[18O] 3.266e-016 3.271e-016 -15.486 -15.485 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.557 -126.556 0.001 [13C](4) 6.505e-005 H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.661 -0.154 CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.494 -137.494 0.001 [14C](4) 7.562e-016 H[14C]O3- 6.108e-016 5.589e-016 -15.214 -15.253 -0.039 [14C]O2 1.271e-016 1.274e-016 -15.896 -15.895 0.001 CaH[14C]O3+ 1.290e-017 1.184e-017 -16.889 -16.927 -0.037 H[14C][18O]O2- 1.219e-018 1.115e-018 -17.914 -17.953 -0.039 H[14C]O[18O]O- 1.219e-018 1.115e-018 -17.914 -17.953 -0.039 H[14C]O2[18O]- 1.219e-018 1.115e-018 -17.914 -17.953 -0.039 Ca[14C]O3 7.072e-019 7.083e-019 -18.150 -18.150 0.001 [14C]O[18O] 5.287e-019 5.296e-019 -18.277 -18.276 0.001 [14C]O3-2 3.624e-019 2.540e-019 -18.441 -18.595 -0.154 CaH[14C]O2[18O]+ 2.574e-020 2.362e-020 -19.589 -19.627 -0.037 CaH[14C][18O]O2+ 2.574e-020 2.362e-020 -19.589 -19.627 -0.037 CaH[14C]O[18O]O+ 2.574e-020 2.362e-020 -19.589 -19.627 -0.037 Ca[14C]O2[18O] 4.233e-021 4.240e-021 -20.373 -20.373 0.001 H[14C]O[18O]2- 2.431e-021 2.225e-021 -20.614 -20.653 -0.039 H[14C][18O]2O- 2.431e-021 2.225e-021 -20.614 -20.653 -0.039 H[14C][18O]O[18O]- 2.431e-021 2.225e-021 -20.614 -20.653 -0.039 [14C]O2[18O]-2 2.169e-021 1.521e-021 -20.664 -20.818 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 3.272e-016 O[18O] 3.266e-016 3.271e-016 -15.486 -15.485 0.001 [18O]2 3.258e-019 3.263e-019 -18.487 -18.486 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.70 -126.56 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.79 -21.30 -1.50 [14C][18O]2 [14C]H4(g) -134.63 -137.49 -2.86 [14C]H4 [14C]O2(g) -14.43 -15.89 -1.47 [14C]O2 [14C]O[18O](g) -16.81 -18.59 -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) -20.96 -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) -121.74 -124.60 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.50 -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) -10.19 -13.09 -2.89 O2 O[18O](g) -12.89 -15.79 -2.89 O[18O] Reaction step 57. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.6635 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 -3.6193 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 -0.21104 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 -2.2466e-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 -1.8402e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.505e-005 6.486e-005 [14C] 7.443e-016 7.422e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.260 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.587 -124.586 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 4.529e-040 H2 2.265e-040 2.268e-040 -39.645 -39.644 0.001 O(0) 1.618e-013 O2 8.055e-014 8.069e-014 -13.094 -13.093 0.001 O[18O] 3.214e-016 3.220e-016 -15.493 -15.492 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.543 -126.542 0.001 [13C](4) 6.505e-005 H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.488 -137.487 0.001 [14C](4) 7.443e-016 H[14C]O3- 6.012e-016 5.501e-016 -15.221 -15.260 -0.039 [14C]O2 1.252e-016 1.254e-016 -15.903 -15.902 0.001 CaH[14C]O3+ 1.270e-017 1.165e-017 -16.896 -16.934 -0.037 H[14C][18O]O2- 1.200e-018 1.098e-018 -17.921 -17.960 -0.039 H[14C]O[18O]O- 1.200e-018 1.098e-018 -17.921 -17.960 -0.039 H[14C]O2[18O]- 1.200e-018 1.098e-018 -17.921 -17.960 -0.039 Ca[14C]O3 6.961e-019 6.972e-019 -18.157 -18.157 0.001 [14C]O[18O] 5.204e-019 5.213e-019 -18.284 -18.283 0.001 [14C]O3-2 3.568e-019 2.501e-019 -18.448 -18.602 -0.154 CaH[14C]O2[18O]+ 2.534e-020 2.325e-020 -19.596 -19.634 -0.037 CaH[14C][18O]O2+ 2.534e-020 2.325e-020 -19.596 -19.634 -0.037 CaH[14C]O[18O]O+ 2.534e-020 2.325e-020 -19.596 -19.634 -0.037 Ca[14C]O2[18O] 4.166e-021 4.173e-021 -20.380 -20.380 0.001 H[14C][18O]2O- 2.393e-021 2.190e-021 -20.621 -20.660 -0.039 H[14C][18O]O[18O]- 2.393e-021 2.190e-021 -20.621 -20.660 -0.039 H[14C]O[18O]2- 2.393e-021 2.190e-021 -20.621 -20.660 -0.039 [14C]O2[18O]-2 2.135e-021 1.497e-021 -20.671 -20.825 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 3.221e-016 O[18O] 3.214e-016 3.220e-016 -15.493 -15.492 0.001 [18O]2 3.207e-019 3.212e-019 -18.494 -18.493 0.001 ------------------------------Saturation indices------------------------------- Phase SI 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) -19.80 -21.30 -1.50 [14C][18O]2 [14C]H4(g) -134.63 -137.49 -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) -16.20 -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) -20.96 -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) -121.73 -124.59 -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) -36.49 -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 58. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.6284 permil R(14C) 1.25495e-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 -10.758 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 -2.1522 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 -3.5842 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 -0.17583 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 -2.2484e-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 -1.5958e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.505e-005 6.486e-005 [14C] 7.328e-016 7.307e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.280 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.750 -124.749 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 4.124e-040 H2 2.062e-040 2.065e-040 -39.686 -39.685 0.001 O(0) 1.951e-013 O2 9.718e-014 9.734e-014 -13.012 -13.012 0.001 O[18O] 3.878e-016 3.884e-016 -15.411 -15.411 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.706 -126.705 0.001 [13C](4) 6.505e-005 H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.657 -137.657 0.001 [14C](4) 7.328e-016 H[14C]O3- 5.919e-016 5.416e-016 -15.228 -15.266 -0.039 [14C]O2 1.232e-016 1.234e-016 -15.909 -15.909 0.001 CaH[14C]O3+ 1.250e-017 1.147e-017 -16.903 -16.940 -0.037 H[14C][18O]O2- 1.181e-018 1.081e-018 -17.928 -17.966 -0.039 H[14C]O[18O]O- 1.181e-018 1.081e-018 -17.928 -17.966 -0.039 H[14C]O2[18O]- 1.181e-018 1.081e-018 -17.928 -17.966 -0.039 Ca[14C]O3 6.853e-019 6.865e-019 -18.164 -18.163 0.001 [14C]O[18O] 5.124e-019 5.133e-019 -18.290 -18.290 0.001 [14C]O3-2 3.513e-019 2.462e-019 -18.454 -18.609 -0.154 CaH[14C]O2[18O]+ 2.495e-020 2.289e-020 -19.603 -19.640 -0.037 CaH[14C][18O]O2+ 2.495e-020 2.289e-020 -19.603 -19.640 -0.037 CaH[14C]O[18O]O+ 2.495e-020 2.289e-020 -19.603 -19.640 -0.037 Ca[14C]O2[18O] 4.102e-021 4.109e-021 -20.387 -20.386 0.001 H[14C][18O]O[18O]- 2.356e-021 2.156e-021 -20.628 -20.666 -0.039 H[14C]O[18O]2- 2.356e-021 2.156e-021 -20.628 -20.666 -0.039 H[14C][18O]2O- 2.356e-021 2.156e-021 -20.628 -20.666 -0.039 [14C]O2[18O]-2 2.102e-021 1.474e-021 -20.677 -20.832 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 3.885e-016 O[18O] 3.878e-016 3.884e-016 -15.411 -15.411 0.001 [18O]2 3.868e-019 3.875e-019 -18.412 -18.412 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.85 -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) -19.81 -21.31 -1.50 [14C][18O]2 [14C]H4(g) -134.80 -137.66 -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) -16.12 -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) -20.97 -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) -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 59. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.5944 permil R(14C) 1.23588e-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 -3.5502 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 -0.1417 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 -2.2353e-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 -1.5213e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.505e-005 6.486e-005 [14C] 7.217e-016 7.196e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.287 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.810 -124.809 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.984e-040 H2 1.992e-040 1.995e-040 -39.701 -39.700 0.001 O(0) 2.091e-013 O2 1.041e-013 1.043e-013 -12.982 -12.982 0.001 O[18O] 4.155e-016 4.162e-016 -15.381 -15.381 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.766 -126.765 0.001 [13C](4) 6.505e-005 H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.724 -137.723 0.001 [14C](4) 7.217e-016 H[14C]O3- 5.829e-016 5.334e-016 -15.234 -15.273 -0.039 [14C]O2 1.214e-016 1.216e-016 -15.916 -15.915 0.001 CaH[14C]O3+ 1.231e-017 1.130e-017 -16.910 -16.947 -0.037 H[14C][18O]O2- 1.163e-018 1.064e-018 -17.934 -17.973 -0.039 H[14C]O[18O]O- 1.163e-018 1.064e-018 -17.934 -17.973 -0.039 H[14C]O2[18O]- 1.163e-018 1.064e-018 -17.934 -17.973 -0.039 Ca[14C]O3 6.749e-019 6.760e-019 -18.171 -18.170 0.001 [14C]O[18O] 5.046e-019 5.055e-019 -18.297 -18.296 0.001 [14C]O3-2 3.459e-019 2.425e-019 -18.461 -18.615 -0.154 CaH[14C]O2[18O]+ 2.457e-020 2.254e-020 -19.610 -19.647 -0.037 CaH[14C][18O]O2+ 2.457e-020 2.254e-020 -19.610 -19.647 -0.037 CaH[14C]O[18O]O+ 2.457e-020 2.254e-020 -19.610 -19.647 -0.037 Ca[14C]O2[18O] 4.040e-021 4.046e-021 -20.394 -20.393 0.001 H[14C]O[18O]2- 2.321e-021 2.123e-021 -20.634 -20.673 -0.039 H[14C][18O]2O- 2.321e-021 2.123e-021 -20.634 -20.673 -0.039 H[14C][18O]O[18O]- 2.321e-021 2.123e-021 -20.634 -20.673 -0.039 [14C]O2[18O]-2 2.071e-021 1.451e-021 -20.684 -20.838 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 4.164e-016 O[18O] 4.155e-016 4.162e-016 -15.381 -15.381 0.001 [18O]2 4.145e-019 4.152e-019 -18.382 -18.382 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.91 -126.77 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 [14C]H4(g) -134.86 -137.72 -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) -16.09 -18.38 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -121.95 -124.81 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.55 -39.70 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.09 -12.98 -2.89 O2 O[18O](g) -12.79 -15.68 -2.89 O[18O] Reaction step 60. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.5614 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 -2.0851 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 -3.5172 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 -0.10858 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 -2.2736e-009 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -7.2164e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6476e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.506e-005 6.487e-005 [14C] 7.109e-016 7.088e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.289 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.824 -124.824 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.951e-040 H2 1.975e-040 1.979e-040 -39.704 -39.704 0.001 O(0) 2.126e-013 O2 1.059e-013 1.061e-013 -12.975 -12.974 0.001 O[18O] 4.225e-016 4.232e-016 -15.374 -15.373 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.780 -126.780 0.001 [13C](4) 6.506e-005 H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O[18O]O- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 [13C]O3-2 3.118e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.745 -137.744 0.001 [14C](4) 7.109e-016 H[14C]O3- 5.742e-016 5.254e-016 -15.241 -15.280 -0.039 [14C]O2 1.195e-016 1.197e-016 -15.922 -15.922 0.001 CaH[14C]O3+ 1.213e-017 1.113e-017 -16.916 -16.954 -0.037 H[14C][18O]O2- 1.146e-018 1.048e-018 -17.941 -17.980 -0.039 H[14C]O[18O]O- 1.146e-018 1.048e-018 -17.941 -17.980 -0.039 H[14C]O2[18O]- 1.146e-018 1.048e-018 -17.941 -17.980 -0.039 Ca[14C]O3 6.648e-019 6.659e-019 -18.177 -18.177 0.001 [14C]O[18O] 4.971e-019 4.979e-019 -18.304 -18.303 0.001 [14C]O3-2 3.407e-019 2.388e-019 -18.468 -18.622 -0.154 CaH[14C]O2[18O]+ 2.420e-020 2.220e-020 -19.616 -19.654 -0.037 CaH[14C][18O]O2+ 2.420e-020 2.220e-020 -19.616 -19.654 -0.037 CaH[14C]O[18O]O+ 2.420e-020 2.220e-020 -19.616 -19.654 -0.037 Ca[14C]O2[18O] 3.979e-021 3.986e-021 -20.400 -20.399 0.001 H[14C][18O]2O- 2.286e-021 2.092e-021 -20.641 -20.680 -0.039 H[14C][18O]O[18O]- 2.286e-021 2.092e-021 -20.641 -20.680 -0.039 H[14C]O[18O]2- 2.286e-021 2.092e-021 -20.641 -20.680 -0.039 [14C]O2[18O]-2 2.040e-021 1.430e-021 -20.690 -20.845 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 4.234e-016 O[18O] 4.225e-016 4.232e-016 -15.374 -15.373 0.001 [18O]2 4.215e-019 4.222e-019 -18.375 -18.374 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.92 -126.78 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.82 -21.32 -1.50 [14C][18O]2 [14C]H4(g) -134.88 -137.74 -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) -16.08 -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) -20.98 -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) -121.96 -124.82 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.55 -39.70 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.08 -12.97 -2.89 O2 O[18O](g) -12.78 -15.67 -2.89 O[18O] Reaction step 61. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.5294 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 -2.053 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 -0.076447 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 -2.2664e-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 -1.5887e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.506e-005 6.487e-005 [14C] 7.004e-016 6.984e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.291 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.835 -124.834 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.927e-040 H2 1.963e-040 1.967e-040 -39.707 -39.706 0.001 O(0) 2.152e-013 O2 1.072e-013 1.074e-013 -12.970 -12.969 0.001 O[18O] 4.277e-016 4.284e-016 -15.369 -15.368 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.791 -126.790 0.001 [13C](4) 6.506e-005 H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O2[18O]- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 [13C]O3-2 3.118e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.762 -137.761 0.001 [14C](4) 7.004e-016 H[14C]O3- 5.657e-016 5.176e-016 -15.247 -15.286 -0.039 [14C]O2 1.178e-016 1.180e-016 -15.929 -15.928 0.001 CaH[14C]O3+ 1.195e-017 1.096e-017 -16.923 -16.960 -0.037 H[14C][18O]O2- 1.129e-018 1.033e-018 -17.947 -17.986 -0.039 H[14C]O[18O]O- 1.129e-018 1.033e-018 -17.947 -17.986 -0.039 H[14C]O2[18O]- 1.129e-018 1.033e-018 -17.947 -17.986 -0.039 Ca[14C]O3 6.550e-019 6.561e-019 -18.184 -18.183 0.001 [14C]O[18O] 4.897e-019 4.905e-019 -18.310 -18.309 0.001 [14C]O3-2 3.357e-019 2.353e-019 -18.474 -18.628 -0.154 CaH[14C]O2[18O]+ 2.384e-020 2.188e-020 -19.623 -19.660 -0.037 CaH[14C][18O]O2+ 2.384e-020 2.188e-020 -19.623 -19.660 -0.037 CaH[14C]O[18O]O+ 2.384e-020 2.188e-020 -19.623 -19.660 -0.037 Ca[14C]O2[18O] 3.921e-021 3.927e-021 -20.407 -20.406 0.001 H[14C][18O]O[18O]- 2.252e-021 2.061e-021 -20.647 -20.686 -0.039 H[14C]O[18O]2- 2.252e-021 2.061e-021 -20.647 -20.686 -0.039 H[14C][18O]2O- 2.252e-021 2.061e-021 -20.647 -20.686 -0.039 [14C]O2[18O]-2 2.009e-021 1.408e-021 -20.697 -20.851 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 4.285e-016 O[18O] 4.277e-016 4.284e-016 -15.369 -15.368 0.001 [18O]2 4.266e-019 4.273e-019 -18.370 -18.369 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -123.93 -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) -19.82 -21.33 -1.50 [14C][18O]2 [14C]H4(g) -134.90 -137.76 -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) -16.08 -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) -20.99 -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) -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 62. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.4983 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 -2.0219 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 -0.045243 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 -2.2475e-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 -1.6578e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.506e-005 6.487e-005 [14C] 6.902e-016 6.882e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.309 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.983 -124.982 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.606e-040 H2 1.803e-040 1.806e-040 -39.744 -39.743 0.001 O(0) 2.552e-013 O2 1.271e-013 1.273e-013 -12.896 -12.895 0.001 O[18O] 5.072e-016 5.080e-016 -15.295 -15.294 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.939 -126.938 0.001 [13C](4) 6.506e-005 H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C][18O]O2- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 [13C]O3-2 3.118e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.917 -137.916 0.001 [14C](4) 6.902e-016 H[14C]O3- 5.575e-016 5.101e-016 -15.254 -15.292 -0.039 [14C]O2 1.161e-016 1.163e-016 -15.935 -15.935 0.001 CaH[14C]O3+ 1.178e-017 1.080e-017 -16.929 -16.966 -0.037 H[14C][18O]O2- 1.112e-018 1.018e-018 -17.954 -17.992 -0.039 H[14C]O[18O]O- 1.112e-018 1.018e-018 -17.954 -17.992 -0.039 H[14C]O2[18O]- 1.112e-018 1.018e-018 -17.954 -17.992 -0.039 Ca[14C]O3 6.455e-019 6.466e-019 -18.190 -18.189 0.001 [14C]O[18O] 4.826e-019 4.834e-019 -18.316 -18.316 0.001 [14C]O3-2 3.308e-019 2.319e-019 -18.480 -18.635 -0.154 CaH[14C]O2[18O]+ 2.350e-020 2.156e-020 -19.629 -19.666 -0.037 CaH[14C][18O]O2+ 2.350e-020 2.156e-020 -19.629 -19.666 -0.037 CaH[14C]O[18O]O+ 2.350e-020 2.156e-020 -19.629 -19.666 -0.037 Ca[14C]O2[18O] 3.864e-021 3.870e-021 -20.413 -20.412 0.001 H[14C]O[18O]2- 2.219e-021 2.031e-021 -20.654 -20.692 -0.039 H[14C][18O]2O- 2.219e-021 2.031e-021 -20.654 -20.692 -0.039 H[14C][18O]O[18O]- 2.219e-021 2.031e-021 -20.654 -20.692 -0.039 [14C]O2[18O]-2 1.980e-021 1.388e-021 -20.703 -20.858 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 5.082e-016 O[18O] 5.072e-016 5.080e-016 -15.295 -15.294 0.001 [18O]2 5.060e-019 5.068e-019 -18.296 -18.295 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.08 -126.94 -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) -19.83 -21.33 -1.50 [14C][18O]2 [14C]H4(g) -135.06 -137.92 -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) -16.00 -18.30 -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) -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) -122.12 -124.98 -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) -36.59 -39.74 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.00 -12.90 -2.89 O2 O[18O](g) -12.70 -15.60 -2.89 O[18O] Reaction step 63. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.4681 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 -1.9916 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 -0.014933 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 -2.2482e-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 -1.7458e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.506e-005 6.487e-005 [14C] 6.804e-016 6.784e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.304 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -124.939 -124.938 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.699e-040 H2 1.849e-040 1.853e-040 -39.733 -39.732 0.001 O(0) 2.425e-013 O2 1.208e-013 1.210e-013 -12.918 -12.917 0.001 O[18O] 4.820e-016 4.828e-016 -15.317 -15.316 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.895 -126.894 0.001 [13C](4) 6.506e-005 H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 [13C]O3-2 3.118e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.878 -137.878 0.001 [14C](4) 6.804e-016 H[14C]O3- 5.495e-016 5.028e-016 -15.260 -15.299 -0.039 [14C]O2 1.144e-016 1.146e-016 -15.942 -15.941 0.001 CaH[14C]O3+ 1.161e-017 1.065e-017 -16.935 -16.973 -0.037 H[14C][18O]O2- 1.096e-018 1.003e-018 -17.960 -17.999 -0.039 H[14C]O[18O]O- 1.096e-018 1.003e-018 -17.960 -17.999 -0.039 H[14C]O2[18O]- 1.096e-018 1.003e-018 -17.960 -17.999 -0.039 Ca[14C]O3 6.362e-019 6.373e-019 -18.196 -18.196 0.001 [14C]O[18O] 4.757e-019 4.765e-019 -18.323 -18.322 0.001 [14C]O3-2 3.261e-019 2.286e-019 -18.487 -18.641 -0.154 CaH[14C]O2[18O]+ 2.316e-020 2.125e-020 -19.635 -19.673 -0.037 CaH[14C][18O]O2+ 2.316e-020 2.125e-020 -19.635 -19.673 -0.037 CaH[14C]O[18O]O+ 2.316e-020 2.125e-020 -19.635 -19.673 -0.037 Ca[14C]O2[18O] 3.808e-021 3.815e-021 -20.419 -20.419 0.001 H[14C][18O]2O- 2.188e-021 2.002e-021 -20.660 -20.699 -0.039 H[14C][18O]O[18O]- 2.188e-021 2.002e-021 -20.660 -20.699 -0.039 H[14C]O[18O]2- 2.188e-021 2.002e-021 -20.660 -20.699 -0.039 [14C]O2[18O]-2 1.952e-021 1.368e-021 -20.710 -20.864 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 4.829e-016 O[18O] 4.820e-016 4.828e-016 -15.317 -15.316 0.001 [18O]2 4.808e-019 4.816e-019 -18.318 -18.317 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.03 -126.89 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.84 -21.34 -1.50 [14C][18O]2 [14C]H4(g) -135.02 -137.88 -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) -16.03 -18.32 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.08 -124.94 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.58 -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) -10.02 -12.92 -2.89 O2 O[18O](g) -12.72 -15.62 -2.89 O[18O] Reaction step 64. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.4388 permil R(14C) 1.14861e-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 -1.9622 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 -3.3945 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 0.014522 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 -2.2382e-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 -1.6877e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles [13C] 6.506e-005 6.487e-005 [14C] 6.707e-016 6.688e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.314 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.019 -125.018 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.532e-040 H2 1.766e-040 1.769e-040 -39.753 -39.752 0.001 O(0) 2.660e-013 O2 1.325e-013 1.327e-013 -12.878 -12.877 0.001 O[18O] 5.286e-016 5.294e-016 -15.277 -15.276 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -126.975 -126.974 0.001 [13C](4) 6.506e-005 H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 [13C]O3-2 3.118e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -137.965 -137.964 0.001 [14C](4) 6.707e-016 H[14C]O3- 5.418e-016 4.957e-016 -15.266 -15.305 -0.039 [14C]O2 1.128e-016 1.130e-016 -15.948 -15.947 0.001 CaH[14C]O3+ 1.144e-017 1.050e-017 -16.941 -16.979 -0.037 H[14C][18O]O2- 1.081e-018 9.891e-019 -17.966 -18.005 -0.039 H[14C]O[18O]O- 1.081e-018 9.891e-019 -17.966 -18.005 -0.039 H[14C]O2[18O]- 1.081e-018 9.891e-019 -17.966 -18.005 -0.039 Ca[14C]O3 6.273e-019 6.283e-019 -18.203 -18.202 0.001 [14C]O[18O] 4.690e-019 4.698e-019 -18.329 -18.328 0.001 [14C]O3-2 3.215e-019 2.253e-019 -18.493 -18.647 -0.154 CaH[14C]O2[18O]+ 2.283e-020 2.095e-020 -19.641 -19.679 -0.037 CaH[14C][18O]O2+ 2.283e-020 2.095e-020 -19.641 -19.679 -0.037 CaH[14C]O[18O]O+ 2.283e-020 2.095e-020 -19.641 -19.679 -0.037 Ca[14C]O2[18O] 3.755e-021 3.761e-021 -20.425 -20.425 0.001 H[14C][18O]O[18O]- 2.157e-021 1.973e-021 -20.666 -20.705 -0.039 H[14C]O[18O]2- 2.157e-021 1.973e-021 -20.666 -20.705 -0.039 H[14C][18O]2O- 2.157e-021 1.973e-021 -20.666 -20.705 -0.039 [14C]O2[18O]-2 1.924e-021 1.349e-021 -20.716 -20.870 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 5.296e-016 O[18O] 5.286e-016 5.294e-016 -15.277 -15.276 0.001 [18O]2 5.273e-019 5.282e-019 -18.278 -18.277 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.11 -126.97 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.84 -21.35 -1.50 [14C][18O]2 [14C]H4(g) -135.10 -137.96 -2.86 [14C]H4 [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 [14C]O[18O](g) -16.86 -18.65 -1.79 [14C]O[18O] [18O]2(g) -15.99 -18.28 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.16 -125.02 -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) -36.60 -39.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.98 -12.88 -2.89 O2 O[18O](g) -12.68 -15.58 -2.89 O[18O] Reaction step 65. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.4102 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 0.043157 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 -2.2499e-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 -1.6573e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.507e-005 6.488e-005 [14C] 6.614e-016 6.595e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.321 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.082 -125.081 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.084e-008 6.095e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.406e-040 H2 1.703e-040 1.706e-040 -39.769 -39.768 0.001 O(0) 2.860e-013 O2 1.424e-013 1.427e-013 -12.846 -12.846 0.001 O[18O] 5.684e-016 5.693e-016 -15.245 -15.245 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.038 -127.037 0.001 [13C](4) 6.507e-005 H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.084e-008 6.095e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.034 -138.033 0.001 [14C](4) 6.614e-016 H[14C]O3- 5.342e-016 4.888e-016 -15.272 -15.311 -0.039 [14C]O2 1.112e-016 1.114e-016 -15.954 -15.953 0.001 CaH[14C]O3+ 1.129e-017 1.035e-017 -16.947 -16.985 -0.037 H[14C][18O]O2- 1.066e-018 9.753e-019 -17.972 -18.011 -0.039 H[14C]O[18O]O- 1.066e-018 9.753e-019 -17.972 -18.011 -0.039 H[14C]O2[18O]- 1.066e-018 9.753e-019 -17.972 -18.011 -0.039 Ca[14C]O3 6.185e-019 6.195e-019 -18.209 -18.208 0.001 [14C]O[18O] 4.625e-019 4.632e-019 -18.335 -18.334 0.001 [14C]O3-2 3.170e-019 2.222e-019 -18.499 -18.653 -0.154 CaH[14C]O2[18O]+ 2.252e-020 2.066e-020 -19.648 -19.685 -0.037 CaH[14C][18O]O2+ 2.252e-020 2.066e-020 -19.648 -19.685 -0.037 CaH[14C]O[18O]O+ 2.252e-020 2.066e-020 -19.648 -19.685 -0.037 Ca[14C]O2[18O] 3.702e-021 3.708e-021 -20.432 -20.431 0.001 H[14C]O[18O]2- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 H[14C][18O]2O- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 H[14C][18O]O[18O]- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 [14C]O2[18O]-2 1.898e-021 1.330e-021 -20.722 -20.876 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 5.695e-016 O[18O] 5.684e-016 5.693e-016 -15.245 -15.245 0.001 [18O]2 5.670e-019 5.679e-019 -18.246 -18.246 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.18 -127.04 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 [14C]H4(g) -135.17 -138.03 -2.86 [14C]H4 [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] [18O]2(g) -15.96 -18.25 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.22 -125.08 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.62 -39.77 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.95 -12.85 -2.89 O2 O[18O](g) -12.65 -15.55 -2.89 O[18O] Reaction step 66. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.3825 permil R(14C) 1.11706e-013 9.4997 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(18O) O2(aq) 1.99520e-003 -4.9886 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 -3.3382 permil R(14C) CO3-2 1.11715e-013 9.5005 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.11810e-002 0.071005 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 O2(aq)/H2O(l) 1 -2.2525e-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 -1.6271e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.507e-005 6.488e-005 [14C] 6.523e-016 6.504e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.331 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.161 -125.161 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.254e-040 H2 1.627e-040 1.630e-040 -39.789 -39.788 0.001 O(0) 3.134e-013 O2 1.561e-013 1.563e-013 -12.807 -12.806 0.001 O[18O] 6.228e-016 6.238e-016 -15.206 -15.205 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.117 -127.117 0.001 [13C](4) 6.507e-005 H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.119 -138.119 0.001 [14C](4) 6.523e-016 H[14C]O3- 5.269e-016 4.821e-016 -15.278 -15.317 -0.039 [14C]O2 1.097e-016 1.099e-016 -15.960 -15.959 0.001 CaH[14C]O3+ 1.113e-017 1.021e-017 -16.953 -16.991 -0.037 H[14C][18O]O2- 1.051e-018 9.619e-019 -17.978 -18.017 -0.039 H[14C]O[18O]O- 1.051e-018 9.619e-019 -17.978 -18.017 -0.039 H[14C]O2[18O]- 1.051e-018 9.619e-019 -17.978 -18.017 -0.039 Ca[14C]O3 6.100e-019 6.110e-019 -18.215 -18.214 0.001 [14C]O[18O] 4.561e-019 4.569e-019 -18.341 -18.340 0.001 [14C]O3-2 3.127e-019 2.192e-019 -18.505 -18.659 -0.154 CaH[14C]O2[18O]+ 2.221e-020 2.037e-020 -19.654 -19.691 -0.037 CaH[14C][18O]O2+ 2.221e-020 2.037e-020 -19.654 -19.691 -0.037 CaH[14C]O[18O]O+ 2.221e-020 2.037e-020 -19.654 -19.691 -0.037 Ca[14C]O2[18O] 3.651e-021 3.657e-021 -20.438 -20.437 0.001 H[14C][18O]2O- 2.097e-021 1.919e-021 -20.678 -20.717 -0.039 H[14C][18O]O[18O]- 2.097e-021 1.919e-021 -20.678 -20.717 -0.039 H[14C]O[18O]2- 2.097e-021 1.919e-021 -20.678 -20.717 -0.039 [14C]O2[18O]-2 1.871e-021 1.312e-021 -20.728 -20.882 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 6.240e-016 O[18O] 6.228e-016 6.238e-016 -15.206 -15.205 0.001 [18O]2 6.213e-019 6.223e-019 -18.207 -18.206 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.26 -127.12 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.86 -21.36 -1.50 [14C][18O]2 [14C]H4(g) -135.26 -138.12 -2.86 [14C]H4 [14C]O2(g) -14.49 -15.96 -1.47 [14C]O2 [14C]O[18O](g) -16.87 -18.66 -1.79 [14C]O[18O] [18O]2(g) -15.92 -18.21 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.30 -125.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.64 -39.79 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.91 -12.81 -2.89 O2 O[18O](g) -12.61 -15.51 -2.89 O[18O] Reaction step 67. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.3555 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(18O) O2(aq) 1.99520e-003 -4.9885 permil R(13C) CO2(aq) 1.10629e-002 -10.487 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 -1.8788 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 -3.3112 permil R(14C) CO3-2 1.10201e-013 9.3718 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.11813e-002 0.0981 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 O2(aq)/H2O(l) 1 -2.2466e-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 -1.7756e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.507e-005 6.488e-005 [14C] 6.435e-016 6.416e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.330 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.149 -125.148 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.277e-040 H2 1.639e-040 1.641e-040 -39.786 -39.785 0.001 O(0) 3.090e-013 O2 1.539e-013 1.541e-013 -12.813 -12.812 0.001 O[18O] 6.140e-016 6.150e-016 -15.212 -15.211 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.105 -127.104 0.001 [13C](4) 6.507e-005 H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.113 -138.112 0.001 [14C](4) 6.435e-016 H[14C]O3- 5.198e-016 4.756e-016 -15.284 -15.323 -0.039 [14C]O2 1.082e-016 1.084e-016 -15.966 -15.965 0.001 CaH[14C]O3+ 1.098e-017 1.007e-017 -16.959 -16.997 -0.037 H[14C][18O]O2- 1.037e-018 9.489e-019 -17.984 -18.023 -0.039 H[14C]O[18O]O- 1.037e-018 9.489e-019 -17.984 -18.023 -0.039 H[14C]O2[18O]- 1.037e-018 9.489e-019 -17.984 -18.023 -0.039 Ca[14C]O3 6.018e-019 6.028e-019 -18.221 -18.220 0.001 [14C]O[18O] 4.499e-019 4.507e-019 -18.347 -18.346 0.001 [14C]O3-2 3.084e-019 2.162e-019 -18.511 -18.665 -0.154 CaH[14C]O2[18O]+ 2.191e-020 2.010e-020 -19.659 -19.697 -0.037 CaH[14C][18O]O2+ 2.191e-020 2.010e-020 -19.659 -19.697 -0.037 CaH[14C]O[18O]O+ 2.191e-020 2.010e-020 -19.659 -19.697 -0.037 Ca[14C]O2[18O] 3.602e-021 3.608e-021 -20.443 -20.443 0.001 H[14C][18O]O[18O]- 2.069e-021 1.893e-021 -20.684 -20.723 -0.039 H[14C]O[18O]2- 2.069e-021 1.893e-021 -20.684 -20.723 -0.039 H[14C][18O]2O- 2.069e-021 1.893e-021 -20.684 -20.723 -0.039 [14C]O2[18O]-2 1.846e-021 1.294e-021 -20.734 -20.888 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 6.152e-016 O[18O] 6.140e-016 6.150e-016 -15.212 -15.211 0.001 [18O]2 6.125e-019 6.135e-019 -18.213 -18.212 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.24 -127.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.86 -21.37 -1.50 [14C][18O]2 [14C]H4(g) -135.25 -138.11 -2.86 [14C]H4 [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] [18O]2(g) -15.92 -18.21 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.29 -125.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.63 -39.78 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.92 -12.81 -2.89 O2 O[18O](g) -12.62 -15.51 -2.89 O[18O] Reaction step 68. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.3292 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(18O) O2(aq) 1.99520e-003 -4.9883 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 -1.8525 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 -3.2849 permil R(14C) CO3-2 1.08728e-013 9.2465 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.11816e-002 0.12447 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 O2(aq)/H2O(l) 1 -2.2643e-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 -1.5978e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.507e-005 6.488e-005 [14C] 6.349e-016 6.330e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.333 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.178 -125.177 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.223e-040 H2 1.611e-040 1.614e-040 -39.793 -39.792 0.001 O(0) 3.195e-013 O2 1.591e-013 1.594e-013 -12.798 -12.798 0.001 O[18O] 6.350e-016 6.360e-016 -15.197 -15.197 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.134 -127.133 0.001 [13C](4) 6.507e-005 H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.148 -138.147 0.001 [14C](4) 6.349e-016 H[14C]O3- 5.128e-016 4.692e-016 -15.290 -15.329 -0.039 [14C]O2 1.068e-016 1.069e-016 -15.972 -15.971 0.001 CaH[14C]O3+ 1.083e-017 9.938e-018 -16.965 -17.003 -0.037 H[14C][18O]O2- 1.023e-018 9.362e-019 -17.990 -18.029 -0.039 H[14C]O[18O]O- 1.023e-018 9.362e-019 -17.990 -18.029 -0.039 H[14C]O2[18O]- 1.023e-018 9.362e-019 -17.990 -18.029 -0.039 Ca[14C]O3 5.937e-019 5.947e-019 -18.226 -18.226 0.001 [14C]O[18O] 4.439e-019 4.446e-019 -18.353 -18.352 0.001 [14C]O3-2 3.043e-019 2.133e-019 -18.517 -18.671 -0.154 CaH[14C]O2[18O]+ 2.161e-020 1.983e-020 -19.665 -19.703 -0.037 CaH[14C][18O]O2+ 2.161e-020 1.983e-020 -19.665 -19.703 -0.037 CaH[14C]O[18O]O+ 2.161e-020 1.983e-020 -19.665 -19.703 -0.037 Ca[14C]O2[18O] 3.554e-021 3.560e-021 -20.449 -20.449 0.001 H[14C]O[18O]2- 2.041e-021 1.868e-021 -20.690 -20.729 -0.039 H[14C][18O]2O- 2.041e-021 1.868e-021 -20.690 -20.729 -0.039 H[14C][18O]O[18O]- 2.041e-021 1.868e-021 -20.690 -20.729 -0.039 [14C]O2[18O]-2 1.821e-021 1.277e-021 -20.740 -20.894 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 6.362e-016 O[18O] 6.350e-016 6.360e-016 -15.197 -15.197 0.001 [18O]2 6.334e-019 6.345e-019 -18.198 -18.198 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.27 -127.13 -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) -19.87 -21.37 -1.50 [14C][18O]2 [14C]H4(g) -135.29 -138.15 -2.86 [14C]H4 [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] [18O]2(g) -15.91 -18.20 -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) -21.03 -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) -122.32 -125.18 -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) -36.64 -39.79 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.91 -12.80 -2.89 O2 O[18O](g) -12.61 -15.50 -2.89 O[18O] Reaction step 69. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.3036 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(18O) O2(aq) 1.99520e-003 -4.9882 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(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.11819e-002 0.15015 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 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 -7.4385e-012 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5481e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.507e-005 6.488e-005 [14C] 6.265e-016 6.247e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.343 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.255 -125.254 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.084e-040 H2 1.542e-040 1.544e-040 -39.812 -39.811 0.001 O(0) 3.489e-013 O2 1.738e-013 1.740e-013 -12.760 -12.759 0.001 O[18O] 6.934e-016 6.945e-016 -15.159 -15.158 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.211 -127.210 0.001 [13C](4) 6.507e-005 H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.230 -138.229 0.001 [14C](4) 6.265e-016 H[14C]O3- 5.060e-016 4.630e-016 -15.296 -15.334 -0.039 [14C]O2 1.053e-016 1.055e-016 -15.977 -15.977 0.001 CaH[14C]O3+ 1.069e-017 9.807e-018 -16.971 -17.008 -0.037 H[14C][18O]O2- 1.010e-018 9.238e-019 -17.996 -18.034 -0.039 H[14C]O[18O]O- 1.010e-018 9.238e-019 -17.996 -18.034 -0.039 H[14C]O2[18O]- 1.010e-018 9.238e-019 -17.996 -18.034 -0.039 Ca[14C]O3 5.859e-019 5.869e-019 -18.232 -18.231 0.001 [14C]O[18O] 4.381e-019 4.388e-019 -18.358 -18.358 0.001 [14C]O3-2 3.003e-019 2.105e-019 -18.522 -18.677 -0.154 CaH[14C]O2[18O]+ 2.133e-020 1.957e-020 -19.671 -19.708 -0.037 CaH[14C][18O]O2+ 2.133e-020 1.957e-020 -19.671 -19.708 -0.037 CaH[14C]O[18O]O+ 2.133e-020 1.957e-020 -19.671 -19.708 -0.037 Ca[14C]O2[18O] 3.507e-021 3.513e-021 -20.455 -20.454 0.001 H[14C][18O]2O- 2.014e-021 1.843e-021 -20.696 -20.734 -0.039 H[14C][18O]O[18O]- 2.014e-021 1.843e-021 -20.696 -20.734 -0.039 H[14C]O[18O]2- 2.014e-021 1.843e-021 -20.696 -20.734 -0.039 [14C]O2[18O]-2 1.797e-021 1.260e-021 -20.745 -20.900 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 6.948e-016 O[18O] 6.934e-016 6.945e-016 -15.159 -15.158 0.001 [18O]2 6.917e-019 6.929e-019 -18.160 -18.159 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.35 -127.21 -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) -19.87 -21.38 -1.50 [14C][18O]2 [14C]H4(g) -135.37 -138.23 -2.86 [14C]H4 [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 [14C]O[18O](g) -16.89 -18.68 -1.79 [14C]O[18O] [18O]2(g) -15.87 -18.16 -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) -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) -122.39 -125.25 -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) -36.66 -39.81 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.87 -12.76 -2.89 O2 O[18O](g) -12.57 -15.46 -2.89 O[18O] Reaction step 70. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.2787 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(18O) O2(aq) 1.99520e-003 -4.988 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 -1.8019 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 -3.2344 permil R(14C) CO3-2 1.05897e-013 9.0057 pmc R(18O) Calcite 2.05264e-003 23.658 permil R(13C) Calcite 1.11822e-002 0.17515 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 O2(aq)/H2O(l) 1 -2.2434e-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 -1.6039e-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 [13C] 6.507e-005 6.488e-005 [14C] 6.183e-016 6.165e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.346 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.279 -125.278 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.041e-040 H2 1.520e-040 1.523e-040 -39.818 -39.817 0.001 O(0) 3.589e-013 O2 1.788e-013 1.790e-013 -12.748 -12.747 0.001 O[18O] 7.133e-016 7.145e-016 -15.147 -15.146 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.235 -127.234 0.001 [13C](4) 6.507e-005 H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.260 -138.260 0.001 [14C](4) 6.183e-016 H[14C]O3- 4.995e-016 4.570e-016 -15.302 -15.340 -0.039 [14C]O2 1.040e-016 1.041e-016 -15.983 -15.982 0.001 CaH[14C]O3+ 1.055e-017 9.679e-018 -16.977 -17.014 -0.037 H[14C][18O]O2- 9.965e-019 9.118e-019 -18.002 -18.040 -0.039 H[14C]O[18O]O- 9.965e-019 9.118e-019 -18.002 -18.040 -0.039 H[14C]O2[18O]- 9.965e-019 9.118e-019 -18.002 -18.040 -0.039 Ca[14C]O3 5.783e-019 5.792e-019 -18.238 -18.237 0.001 [14C]O[18O] 4.324e-019 4.331e-019 -18.364 -18.363 0.001 [14C]O3-2 2.964e-019 2.077e-019 -18.528 -18.682 -0.154 CaH[14C]O2[18O]+ 2.105e-020 1.931e-020 -19.677 -19.714 -0.037 CaH[14C][18O]O2+ 2.105e-020 1.931e-020 -19.677 -19.714 -0.037 CaH[14C]O[18O]O+ 2.105e-020 1.931e-020 -19.677 -19.714 -0.037 Ca[14C]O2[18O] 3.461e-021 3.467e-021 -20.461 -20.460 0.001 H[14C][18O]O[18O]- 1.988e-021 1.819e-021 -20.702 -20.740 -0.039 H[14C]O[18O]2- 1.988e-021 1.819e-021 -20.702 -20.740 -0.039 H[14C][18O]2O- 1.988e-021 1.819e-021 -20.702 -20.740 -0.039 [14C]O2[18O]-2 1.774e-021 1.243e-021 -20.751 -20.905 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 7.147e-016 O[18O] 7.133e-016 7.145e-016 -15.147 -15.146 0.001 [18O]2 7.116e-019 7.128e-019 -18.148 -18.147 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.37 -127.23 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.88 -21.38 -1.50 [14C][18O]2 [14C]H4(g) -135.40 -138.26 -2.86 [14C]H4 [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 [14C]O[18O](g) -16.90 -18.68 -1.79 [14C]O[18O] [18O]2(g) -15.86 -18.15 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.42 -125.28 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.67 -39.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.85 -12.75 -2.89 O2 O[18O](g) -12.55 -15.45 -2.89 O[18O] Reaction step 71. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.2544 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(18O) O2(aq) 1.99520e-003 -4.9879 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 -1.7776 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(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.11824e-002 0.19952 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 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 -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 -1.7424e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.508e-005 6.489e-005 [14C] 6.104e-016 6.086e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.351 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.318 -125.317 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.973e-040 H2 1.487e-040 1.489e-040 -39.828 -39.827 0.001 O(0) 3.753e-013 O2 1.869e-013 1.872e-013 -12.728 -12.728 0.001 O[18O] 7.458e-016 7.471e-016 -15.127 -15.127 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.274 -127.273 0.001 [13C](4) 6.508e-005 H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.305 -138.304 0.001 [14C](4) 6.104e-016 H[14C]O3- 4.930e-016 4.511e-016 -15.307 -15.346 -0.039 [14C]O2 1.026e-016 1.028e-016 -15.989 -15.988 0.001 CaH[14C]O3+ 1.041e-017 9.555e-018 -16.982 -17.020 -0.037 H[14C][18O]O2- 9.837e-019 9.001e-019 -18.007 -18.046 -0.039 H[14C]O[18O]O- 9.837e-019 9.001e-019 -18.007 -18.046 -0.039 H[14C]O2[18O]- 9.837e-019 9.001e-019 -18.007 -18.046 -0.039 Ca[14C]O3 5.708e-019 5.718e-019 -18.243 -18.243 0.001 [14C]O[18O] 4.268e-019 4.275e-019 -18.370 -18.369 0.001 [14C]O3-2 2.926e-019 2.051e-019 -18.534 -18.688 -0.154 CaH[14C]O2[18O]+ 2.078e-020 1.906e-020 -19.682 -19.720 -0.037 CaH[14C][18O]O2+ 2.078e-020 1.906e-020 -19.682 -19.720 -0.037 CaH[14C]O[18O]O+ 2.078e-020 1.906e-020 -19.682 -19.720 -0.037 Ca[14C]O2[18O] 3.417e-021 3.422e-021 -20.466 -20.466 0.001 H[14C]O[18O]2- 1.963e-021 1.796e-021 -20.707 -20.746 -0.039 H[14C][18O]2O- 1.963e-021 1.796e-021 -20.707 -20.746 -0.039 H[14C][18O]O[18O]- 1.963e-021 1.796e-021 -20.707 -20.746 -0.039 [14C]O2[18O]-2 1.751e-021 1.227e-021 -20.757 -20.911 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 7.473e-016 O[18O] 7.458e-016 7.471e-016 -15.127 -15.127 0.001 [18O]2 7.440e-019 7.453e-019 -18.128 -18.128 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.41 -127.27 -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) -19.88 -21.39 -1.50 [14C][18O]2 [14C]H4(g) -135.44 -138.30 -2.86 [14C]H4 [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] [18O]2(g) -15.84 -18.13 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.46 -125.32 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.68 -39.83 -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) -9.84 -12.73 -2.89 O2 O[18O](g) -12.54 -15.43 -2.89 O[18O] Reaction step 72. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.2307 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(18O) O2(aq) 1.99520e-003 -4.9878 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 -1.7539 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(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.11827e-002 0.22326 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 O2(aq)/H2O(l) 1 -2.2623e-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 -1.4698e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.508e-005 6.489e-005 [14C] 6.027e-016 6.009e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.353 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.332 -125.331 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.950e-040 H2 1.475e-040 1.478e-040 -39.831 -39.830 0.001 O(0) 3.813e-013 O2 1.899e-013 1.902e-013 -12.722 -12.721 0.001 O[18O] 7.577e-016 7.589e-016 -15.121 -15.120 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.288 -127.287 0.001 [13C](4) 6.508e-005 H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.324 -138.323 0.001 [14C](4) 6.027e-016 H[14C]O3- 4.868e-016 4.454e-016 -15.313 -15.351 -0.039 [14C]O2 1.013e-016 1.015e-016 -15.994 -15.994 0.001 CaH[14C]O3+ 1.028e-017 9.434e-018 -16.988 -17.025 -0.037 H[14C][18O]O2- 9.712e-019 8.887e-019 -18.013 -18.051 -0.039 H[14C]O[18O]O- 9.712e-019 8.887e-019 -18.013 -18.051 -0.039 H[14C]O2[18O]- 9.712e-019 8.887e-019 -18.013 -18.051 -0.039 Ca[14C]O3 5.636e-019 5.645e-019 -18.249 -18.248 0.001 [14C]O[18O] 4.214e-019 4.221e-019 -18.375 -18.375 0.001 [14C]O3-2 2.889e-019 2.025e-019 -18.539 -18.694 -0.154 CaH[14C]O2[18O]+ 2.052e-020 1.882e-020 -19.688 -19.725 -0.037 CaH[14C][18O]O2+ 2.052e-020 1.882e-020 -19.688 -19.725 -0.037 CaH[14C]O[18O]O+ 2.052e-020 1.882e-020 -19.688 -19.725 -0.037 Ca[14C]O2[18O] 3.373e-021 3.379e-021 -20.472 -20.471 0.001 H[14C][18O]2O- 1.938e-021 1.773e-021 -20.713 -20.751 -0.039 H[14C][18O]O[18O]- 1.938e-021 1.773e-021 -20.713 -20.751 -0.039 H[14C]O[18O]2- 1.938e-021 1.773e-021 -20.713 -20.751 -0.039 [14C]O2[18O]-2 1.729e-021 1.212e-021 -20.762 -20.917 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 7.592e-016 O[18O] 7.577e-016 7.589e-016 -15.121 -15.120 0.001 [18O]2 7.559e-019 7.571e-019 -18.122 -18.121 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.43 -127.29 -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) -19.89 -21.39 -1.50 [14C][18O]2 [14C]H4(g) -135.46 -138.32 -2.86 [14C]H4 [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 [14C]O[18O](g) -16.91 -18.69 -1.79 [14C]O[18O] [18O]2(g) -15.83 -18.12 -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) -21.05 -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) -122.47 -125.33 -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) -36.68 -39.83 -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) -9.83 -12.72 -2.89 O2 O[18O](g) -12.53 -15.42 -2.89 O[18O] Reaction step 73. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.2077 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(18O) O2(aq) 1.99520e-003 -4.9876 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 -1.7308 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 -3.1634 permil R(14C) CO3-2 1.01917e-013 8.6672 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.11830e-002 0.24641 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 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 -4.5519e-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 -1.5148e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.508e-005 6.489e-005 [14C] 5.951e-016 5.934e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.360 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.394 -125.394 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.846e-040 H2 1.423e-040 1.425e-040 -39.847 -39.846 0.001 O(0) 4.098e-013 O2 2.041e-013 2.044e-013 -12.690 -12.689 0.001 O[18O] 8.144e-016 8.158e-016 -15.089 -15.088 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.350 -127.350 0.001 [13C](4) 6.508e-005 H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.392 -138.392 0.001 [14C](4) 5.951e-016 H[14C]O3- 4.807e-016 4.398e-016 -15.318 -15.357 -0.039 [14C]O2 1.001e-016 1.002e-016 -16.000 -15.999 0.001 CaH[14C]O3+ 1.015e-017 9.316e-018 -16.993 -17.031 -0.037 H[14C][18O]O2- 9.590e-019 8.775e-019 -18.018 -18.057 -0.039 H[14C]O[18O]O- 9.590e-019 8.775e-019 -18.018 -18.057 -0.039 H[14C]O2[18O]- 9.590e-019 8.775e-019 -18.018 -18.057 -0.039 Ca[14C]O3 5.565e-019 5.574e-019 -18.255 -18.254 0.001 [14C]O[18O] 4.161e-019 4.168e-019 -18.381 -18.380 0.001 [14C]O3-2 2.852e-019 1.999e-019 -18.545 -18.699 -0.154 CaH[14C]O2[18O]+ 2.026e-020 1.859e-020 -19.693 -19.731 -0.037 CaH[14C][18O]O2+ 2.026e-020 1.859e-020 -19.693 -19.731 -0.037 CaH[14C]O[18O]O+ 2.026e-020 1.859e-020 -19.693 -19.731 -0.037 Ca[14C]O2[18O] 3.331e-021 3.337e-021 -20.477 -20.477 0.001 H[14C][18O]O[18O]- 1.913e-021 1.751e-021 -20.718 -20.757 -0.039 H[14C]O[18O]2- 1.913e-021 1.751e-021 -20.718 -20.757 -0.039 H[14C][18O]2O- 1.913e-021 1.751e-021 -20.718 -20.757 -0.039 [14C]O2[18O]-2 1.707e-021 1.197e-021 -20.768 -20.922 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 8.160e-016 O[18O] 8.144e-016 8.158e-016 -15.089 -15.088 0.001 [18O]2 8.125e-019 8.138e-019 -18.090 -18.089 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.49 -127.35 -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) -19.90 -21.40 -1.50 [14C][18O]2 [14C]H4(g) -135.53 -138.39 -2.86 [14C]H4 [14C]O2(g) -14.53 -16.00 -1.47 [14C]O2 [14C]O[18O](g) -16.91 -18.70 -1.79 [14C]O[18O] [18O]2(g) -15.80 -18.09 -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) -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) -122.53 -125.39 -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) -36.70 -39.85 -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) -9.80 -12.69 -2.89 O2 O[18O](g) -12.50 -15.39 -2.89 O[18O] Reaction step 74. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.1852 permil R(14C) 1.00647e-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(18O) O2(aq) 1.99520e-003 -4.9875 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 -3.1409 permil R(14C) CO3-2 1.00655e-013 8.5599 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.11832e-002 0.26899 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 O2(aq)/H2O(l) 1 -2.26e-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 -1.7202e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.508e-005 6.489e-005 [14C] 5.877e-016 5.860e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.366 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.479e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.436 -125.436 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.777e-040 H2 1.389e-040 1.391e-040 -39.857 -39.857 0.001 O(0) 4.302e-013 O2 2.143e-013 2.146e-013 -12.669 -12.668 0.001 O[18O] 8.550e-016 8.564e-016 -15.068 -15.067 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.393 -127.392 0.001 [13C](4) 6.508e-005 H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.440 -138.439 0.001 [14C](4) 5.877e-016 H[14C]O3- 4.747e-016 4.344e-016 -15.324 -15.362 -0.039 [14C]O2 9.883e-017 9.899e-017 -16.005 -16.004 0.001 CaH[14C]O3+ 1.003e-017 9.200e-018 -16.999 -17.036 -0.037 H[14C][18O]O2- 9.472e-019 8.667e-019 -18.024 -18.062 -0.039 H[14C]O[18O]O- 9.472e-019 8.667e-019 -18.024 -18.062 -0.039 H[14C]O2[18O]- 9.472e-019 8.667e-019 -18.024 -18.062 -0.039 Ca[14C]O3 5.496e-019 5.505e-019 -18.260 -18.259 0.001 [14C]O[18O] 4.110e-019 4.116e-019 -18.386 -18.385 0.001 [14C]O3-2 2.817e-019 1.975e-019 -18.550 -18.705 -0.154 CaH[14C]O2[18O]+ 2.001e-020 1.836e-020 -19.699 -19.736 -0.037 CaH[14C][18O]O2+ 2.001e-020 1.836e-020 -19.699 -19.736 -0.037 CaH[14C]O[18O]O+ 2.001e-020 1.836e-020 -19.699 -19.736 -0.037 Ca[14C]O2[18O] 3.290e-021 3.295e-021 -20.483 -20.482 0.001 H[14C]O[18O]2- 1.890e-021 1.729e-021 -20.724 -20.762 -0.039 H[14C][18O]2O- 1.890e-021 1.729e-021 -20.724 -20.762 -0.039 H[14C][18O]O[18O]- 1.890e-021 1.729e-021 -20.724 -20.762 -0.039 [14C]O2[18O]-2 1.686e-021 1.182e-021 -20.773 -20.927 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 8.567e-016 O[18O] 8.550e-016 8.564e-016 -15.068 -15.067 0.001 [18O]2 8.529e-019 8.543e-019 -18.069 -18.068 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.53 -127.39 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 [14C]H4(g) -135.58 -138.44 -2.86 [14C]H4 [14C]O2(g) -14.54 -16.00 -1.47 [14C]O2 [14C]O[18O](g) -16.92 -18.70 -1.79 [14C]O[18O] [18O]2(g) -15.78 -18.07 -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) -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) -122.58 -125.44 -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) -36.71 -39.86 -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) -9.78 -12.67 -2.89 O2 O[18O](g) -12.48 -15.37 -2.89 O[18O] Reaction step 75. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.1632 permil R(14C) 9.94172e-014 8.4546 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(18O) O2(aq) 1.99520e-003 -4.9873 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(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.11835e-002 0.29102 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 O2(aq)/H2O(l) 1 -2.2695e-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 -1.7337e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.508e-005 6.489e-005 [14C] 5.806e-016 5.789e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.367 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.443 -125.442 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.767e-040 H2 1.384e-040 1.386e-040 -39.859 -39.858 0.001 O(0) 4.333e-013 O2 2.158e-013 2.161e-013 -12.666 -12.665 0.001 O[18O] 8.611e-016 8.625e-016 -15.065 -15.064 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.399 -127.398 0.001 [13C](4) 6.508e-005 H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.319 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.451 -138.451 0.001 [14C](4) 5.806e-016 H[14C]O3- 4.689e-016 4.291e-016 -15.329 -15.367 -0.039 [14C]O2 9.762e-017 9.778e-017 -16.010 -16.010 0.001 CaH[14C]O3+ 9.906e-018 9.088e-018 -17.004 -17.042 -0.037 H[14C][18O]O2- 9.356e-019 8.561e-019 -18.029 -18.067 -0.039 H[14C]O[18O]O- 9.356e-019 8.561e-019 -18.029 -18.067 -0.039 H[14C]O2[18O]- 9.356e-019 8.561e-019 -18.029 -18.067 -0.039 Ca[14C]O3 5.429e-019 5.438e-019 -18.265 -18.265 0.001 [14C]O[18O] 4.059e-019 4.066e-019 -18.392 -18.391 0.001 [14C]O3-2 2.783e-019 1.950e-019 -18.556 -18.710 -0.154 CaH[14C]O2[18O]+ 1.976e-020 1.813e-020 -19.704 -19.742 -0.037 CaH[14C][18O]O2+ 1.976e-020 1.813e-020 -19.704 -19.742 -0.037 CaH[14C]O[18O]O+ 1.976e-020 1.813e-020 -19.704 -19.742 -0.037 Ca[14C]O2[18O] 3.250e-021 3.255e-021 -20.488 -20.487 0.001 H[14C][18O]2O- 1.867e-021 1.708e-021 -20.729 -20.768 -0.039 H[14C][18O]O[18O]- 1.867e-021 1.708e-021 -20.729 -20.768 -0.039 H[14C]O[18O]2- 1.867e-021 1.708e-021 -20.729 -20.768 -0.039 [14C]O2[18O]-2 1.666e-021 1.167e-021 -20.778 -20.933 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 8.628e-016 O[18O] 8.611e-016 8.625e-016 -15.065 -15.064 0.001 [18O]2 8.590e-019 8.604e-019 -18.066 -18.065 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.54 -127.40 -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) -19.91 -21.41 -1.50 [14C][18O]2 [14C]H4(g) -135.59 -138.45 -2.86 [14C]H4 [14C]O2(g) -14.54 -16.01 -1.47 [14C]O2 [14C]O[18O](g) -16.92 -18.71 -1.79 [14C]O[18O] [18O]2(g) -15.77 -18.07 -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) -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) -122.58 -125.44 -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) -36.71 -39.86 -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) -9.77 -12.67 -2.89 O2 O[18O](g) -12.47 -15.37 -2.89 O[18O] Reaction step 76. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.1418 permil R(14C) 9.82166e-014 8.3525 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(18O) O2(aq) 1.99520e-003 -4.9872 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 -1.6648 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 -3.0975 permil R(14C) CO3-2 9.82243e-014 8.3532 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.11837e-002 0.31252 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 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 -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 -1.7367e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.508e-005 6.489e-005 [14C] 5.735e-016 5.719e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.360 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.394 -125.393 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.846e-040 H2 1.423e-040 1.425e-040 -39.847 -39.846 0.001 O(0) 4.096e-013 O2 2.040e-013 2.043e-013 -12.690 -12.690 0.001 O[18O] 8.140e-016 8.153e-016 -15.089 -15.089 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.350 -127.349 0.001 [13C](4) 6.508e-005 H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.318 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.408 -138.407 0.001 [14C](4) 5.735e-016 H[14C]O3- 4.633e-016 4.239e-016 -15.334 -15.373 -0.039 [14C]O2 9.644e-017 9.660e-017 -16.016 -16.015 0.001 CaH[14C]O3+ 9.786e-018 8.978e-018 -17.009 -17.047 -0.037 H[14C][18O]O2- 9.243e-019 8.457e-019 -18.034 -18.073 -0.039 H[14C]O[18O]O- 9.243e-019 8.457e-019 -18.034 -18.073 -0.039 H[14C]O2[18O]- 9.243e-019 8.457e-019 -18.034 -18.073 -0.039 Ca[14C]O3 5.364e-019 5.372e-019 -18.271 -18.270 0.001 [14C]O[18O] 4.010e-019 4.017e-019 -18.397 -18.396 0.001 [14C]O3-2 2.749e-019 1.927e-019 -18.561 -18.715 -0.154 CaH[14C]O2[18O]+ 1.953e-020 1.791e-020 -19.709 -19.747 -0.037 CaH[14C][18O]O2+ 1.953e-020 1.791e-020 -19.709 -19.747 -0.037 CaH[14C]O[18O]O+ 1.953e-020 1.791e-020 -19.709 -19.747 -0.037 Ca[14C]O2[18O] 3.210e-021 3.216e-021 -20.493 -20.493 0.001 H[14C][18O]O[18O]- 1.844e-021 1.687e-021 -20.734 -20.773 -0.039 H[14C]O[18O]2- 1.844e-021 1.687e-021 -20.734 -20.773 -0.039 H[14C][18O]2O- 1.844e-021 1.687e-021 -20.734 -20.773 -0.039 [14C]O2[18O]-2 1.645e-021 1.153e-021 -20.784 -20.938 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 8.156e-016 O[18O] 8.140e-016 8.153e-016 -15.089 -15.089 0.001 [18O]2 8.120e-019 8.134e-019 -18.090 -18.090 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.49 -127.35 -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) -19.91 -21.42 -1.50 [14C][18O]2 [14C]H4(g) -135.55 -138.41 -2.86 [14C]H4 [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] [18O]2(g) -15.80 -18.09 -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) -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) -122.53 -125.39 -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) -36.70 -39.85 -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) -9.80 -12.69 -2.89 O2 O[18O](g) -12.50 -15.39 -2.89 O[18O] Reaction step 77. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.1209 permil R(14C) 9.70447e-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(18O) O2(aq) 1.99520e-003 -4.9871 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 -1.6439 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 -3.0766 permil R(14C) CO3-2 9.70523e-014 8.2535 pmc R(18O) Calcite 2.05264e-003 23.659 permil R(13C) Calcite 1.11839e-002 0.3335 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 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 -4.1078e-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 -1.6471e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles [13C] 6.508e-005 6.489e-005 [14C] 5.667e-016 5.650e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.358 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.374 -125.373 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.880e-040 H2 1.440e-040 1.442e-040 -39.842 -39.841 0.001 O(0) 4.002e-013 O2 1.993e-013 1.996e-013 -12.701 -12.700 0.001 O[18O] 7.953e-016 7.966e-016 -15.099 -15.099 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.330 -127.329 0.001 [13C](4) 6.508e-005 H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.318 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 [13C]O3-2 3.119e-008 2.186e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.393 -138.392 0.001 [14C](4) 5.667e-016 H[14C]O3- 4.577e-016 4.188e-016 -15.339 -15.378 -0.039 [14C]O2 9.529e-017 9.545e-017 -16.021 -16.020 0.001 CaH[14C]O3+ 9.669e-018 8.871e-018 -17.015 -17.052 -0.037 H[14C][18O]O2- 9.133e-019 8.356e-019 -18.039 -18.078 -0.039 H[14C]O[18O]O- 9.133e-019 8.356e-019 -18.039 -18.078 -0.039 H[14C]O2[18O]- 9.133e-019 8.356e-019 -18.039 -18.078 -0.039 Ca[14C]O3 5.300e-019 5.308e-019 -18.276 -18.275 0.001 [14C]O[18O] 3.962e-019 3.969e-019 -18.402 -18.401 0.001 [14C]O3-2 2.716e-019 1.904e-019 -18.566 -18.720 -0.154 CaH[14C]O2[18O]+ 1.929e-020 1.770e-020 -19.715 -19.752 -0.037 CaH[14C][18O]O2+ 1.929e-020 1.770e-020 -19.715 -19.752 -0.037 CaH[14C]O[18O]O+ 1.929e-020 1.770e-020 -19.715 -19.752 -0.037 Ca[14C]O2[18O] 3.172e-021 3.177e-021 -20.499 -20.498 0.001 H[14C]O[18O]2- 1.822e-021 1.667e-021 -20.739 -20.778 -0.039 H[14C][18O]2O- 1.822e-021 1.667e-021 -20.739 -20.778 -0.039 H[14C][18O]O[18O]- 1.822e-021 1.667e-021 -20.739 -20.778 -0.039 [14C]O2[18O]-2 1.626e-021 1.140e-021 -20.789 -20.943 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 7.969e-016 O[18O] 7.953e-016 7.966e-016 -15.099 -15.099 0.001 [18O]2 7.934e-019 7.947e-019 -18.101 -18.100 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.47 -127.33 -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) -19.92 -21.42 -1.50 [14C][18O]2 [14C]H4(g) -135.53 -138.39 -2.86 [14C]H4 [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] [18O]2(g) -15.81 -18.10 -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) -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) -122.51 -125.37 -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) -36.69 -39.84 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.81 -12.70 -2.89 O2 O[18O](g) -12.51 -15.40 -2.89 O[18O] Reaction step 78. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.1005 permil R(14C) 9.59004e-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(18O) O2(aq) 1.99520e-003 -4.9869 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- 9.61838e-014 8.1797 pmc R(18O) CO3-2 1.99520e-003 -4.9869 permil R(13C) CO3-2 1.11460e-002 -3.0562 permil R(14C) CO3-2 9.59079e-014 8.1562 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.11842e-002 0.35399 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 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 -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 -1.727e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.509e-005 6.490e-005 [14C] 5.600e-016 5.584e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.357 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.364 -125.363 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.896e-040 H2 1.448e-040 1.450e-040 -39.839 -39.839 0.001 O(0) 3.958e-013 O2 1.971e-013 1.974e-013 -12.705 -12.705 0.001 O[18O] 7.865e-016 7.878e-016 -15.104 -15.104 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.320 -127.319 0.001 [13C](4) 6.509e-005 H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.318 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 [13C]O3-2 3.119e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.388 -138.388 0.001 [14C](4) 5.600e-016 H[14C]O3- 4.523e-016 4.139e-016 -15.345 -15.383 -0.039 [14C]O2 9.417e-017 9.432e-017 -16.026 -16.025 0.001 CaH[14C]O3+ 9.555e-018 8.766e-018 -17.020 -17.057 -0.037 H[14C][18O]O2- 9.025e-019 8.258e-019 -18.045 -18.083 -0.039 H[14C]O[18O]O- 9.025e-019 8.258e-019 -18.045 -18.083 -0.039 H[14C]O2[18O]- 9.025e-019 8.258e-019 -18.045 -18.083 -0.039 Ca[14C]O3 5.237e-019 5.246e-019 -18.281 -18.280 0.001 [14C]O[18O] 3.916e-019 3.922e-019 -18.407 -18.406 0.001 [14C]O3-2 2.684e-019 1.881e-019 -18.571 -18.726 -0.154 CaH[14C]O2[18O]+ 1.906e-020 1.749e-020 -19.720 -19.757 -0.037 CaH[14C][18O]O2+ 1.906e-020 1.749e-020 -19.720 -19.757 -0.037 CaH[14C]O[18O]O+ 1.906e-020 1.749e-020 -19.720 -19.757 -0.037 Ca[14C]O2[18O] 3.135e-021 3.140e-021 -20.504 -20.503 0.001 H[14C][18O]2O- 1.801e-021 1.648e-021 -20.745 -20.783 -0.039 H[14C][18O]O[18O]- 1.801e-021 1.648e-021 -20.745 -20.783 -0.039 H[14C]O[18O]2- 1.801e-021 1.648e-021 -20.745 -20.783 -0.039 [14C]O2[18O]-2 1.607e-021 1.126e-021 -20.794 -20.948 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 7.881e-016 O[18O] 7.865e-016 7.878e-016 -15.104 -15.104 0.001 [18O]2 7.846e-019 7.859e-019 -18.105 -18.105 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.46 -127.32 -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) -19.92 -21.43 -1.50 [14C][18O]2 [14C]H4(g) -135.53 -138.39 -2.86 [14C]H4 [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] [18O]2(g) -15.81 -18.10 -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) -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) -122.50 -125.36 -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) -36.69 -39.84 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.81 -12.70 -2.89 O2 O[18O](g) -12.51 -15.40 -2.89 O[18O] Reaction step 79. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.0805 permil R(14C) 9.47828e-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(18O) O2(aq) 1.99520e-003 -4.9868 permil R(13C) CO2(aq) 1.10660e-002 -10.214 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(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.11844e-002 0.374 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 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 -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 -1.6158e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.509e-005 6.490e-005 [14C] 5.535e-016 5.519e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.352 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.330 -125.329 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.953e-040 H2 1.477e-040 1.479e-040 -39.831 -39.830 0.001 O(0) 3.805e-013 O2 1.895e-013 1.898e-013 -12.722 -12.722 0.001 O[18O] 7.561e-016 7.574e-016 -15.121 -15.121 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.286 -127.285 0.001 [13C](4) 6.509e-005 H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.318 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.359 -138.359 0.001 [14C](4) 5.535e-016 H[14C]O3- 4.471e-016 4.091e-016 -15.350 -15.388 -0.039 [14C]O2 9.307e-017 9.322e-017 -16.031 -16.030 0.001 CaH[14C]O3+ 9.444e-018 8.664e-018 -17.025 -17.062 -0.037 H[14C][18O]O2- 8.920e-019 8.162e-019 -18.050 -18.088 -0.039 H[14C]O[18O]O- 8.920e-019 8.162e-019 -18.050 -18.088 -0.039 H[14C]O2[18O]- 8.920e-019 8.162e-019 -18.050 -18.088 -0.039 Ca[14C]O3 5.176e-019 5.185e-019 -18.286 -18.285 0.001 [14C]O[18O] 3.870e-019 3.876e-019 -18.412 -18.412 0.001 [14C]O3-2 2.653e-019 1.859e-019 -18.576 -18.731 -0.154 CaH[14C]O2[18O]+ 1.884e-020 1.729e-020 -19.725 -19.762 -0.037 CaH[14C][18O]O2+ 1.884e-020 1.729e-020 -19.725 -19.762 -0.037 CaH[14C]O[18O]O+ 1.884e-020 1.729e-020 -19.725 -19.762 -0.037 Ca[14C]O2[18O] 3.098e-021 3.103e-021 -20.509 -20.508 0.001 H[14C][18O]O[18O]- 1.780e-021 1.628e-021 -20.750 -20.788 -0.039 H[14C]O[18O]2- 1.780e-021 1.628e-021 -20.750 -20.788 -0.039 H[14C][18O]2O- 1.780e-021 1.628e-021 -20.750 -20.788 -0.039 [14C]O2[18O]-2 1.588e-021 1.113e-021 -20.799 -20.953 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 7.576e-016 O[18O] 7.561e-016 7.574e-016 -15.121 -15.121 0.001 [18O]2 7.543e-019 7.556e-019 -18.122 -18.122 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.43 -127.29 -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) -19.93 -21.43 -1.50 [14C][18O]2 [14C]H4(g) -135.50 -138.36 -2.86 [14C]H4 [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] [18O]2(g) -15.83 -18.12 -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) -21.09 -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) -122.47 -125.33 -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) -36.68 -39.83 -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) -9.83 -12.72 -2.89 O2 O[18O](g) -12.53 -15.42 -2.89 O[18O] Reaction step 80. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.061 permil R(14C) 9.36909e-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(18O) O2(aq) 1.99520e-003 -4.9867 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(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.11846e-002 0.39355 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 O2(aq)/H2O(l) 1 -2.2466e-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 -1.643e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.509e-005 6.490e-005 [14C] 5.471e-016 5.455e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.355 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.347 -125.347 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.924e-040 H2 1.462e-040 1.464e-040 -39.835 -39.834 0.001 O(0) 3.882e-013 O2 1.933e-013 1.937e-013 -12.714 -12.713 0.001 O[18O] 7.715e-016 7.728e-016 -15.113 -15.112 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.303 -127.303 0.001 [13C](4) 6.509e-005 H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.382 -138.381 0.001 [14C](4) 5.471e-016 H[14C]O3- 4.419e-016 4.043e-016 -15.355 -15.393 -0.039 [14C]O2 9.200e-017 9.215e-017 -16.036 -16.036 0.001 CaH[14C]O3+ 9.335e-018 8.564e-018 -17.030 -17.067 -0.037 H[14C][18O]O2- 8.817e-019 8.068e-019 -18.055 -18.093 -0.039 H[14C]O[18O]O- 8.817e-019 8.068e-019 -18.055 -18.093 -0.039 H[14C]O2[18O]- 8.817e-019 8.068e-019 -18.055 -18.093 -0.039 Ca[14C]O3 5.116e-019 5.125e-019 -18.291 -18.290 0.001 [14C]O[18O] 3.825e-019 3.832e-019 -18.417 -18.417 0.001 [14C]O3-2 2.622e-019 1.838e-019 -18.581 -18.736 -0.154 CaH[14C]O2[18O]+ 1.863e-020 1.709e-020 -19.730 -19.767 -0.037 CaH[14C][18O]O2+ 1.863e-020 1.709e-020 -19.730 -19.767 -0.037 CaH[14C]O[18O]O+ 1.863e-020 1.709e-020 -19.730 -19.767 -0.037 Ca[14C]O2[18O] 3.063e-021 3.068e-021 -20.514 -20.513 0.001 H[14C]O[18O]2- 1.759e-021 1.610e-021 -20.755 -20.793 -0.039 H[14C][18O]2O- 1.759e-021 1.610e-021 -20.755 -20.793 -0.039 H[14C][18O]O[18O]- 1.759e-021 1.610e-021 -20.755 -20.793 -0.039 [14C]O2[18O]-2 1.570e-021 1.100e-021 -20.804 -20.959 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 7.731e-016 O[18O] 7.715e-016 7.728e-016 -15.113 -15.112 0.001 [18O]2 7.697e-019 7.709e-019 -18.114 -18.113 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.44 -127.30 -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) -19.93 -21.44 -1.50 [14C][18O]2 [14C]H4(g) -135.52 -138.38 -2.86 [14C]H4 [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] [18O]2(g) -15.82 -18.11 -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) -21.10 -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) -122.49 -125.35 -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) -36.68 -39.83 -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) -9.82 -12.71 -2.89 O2 O[18O](g) -12.52 -15.41 -2.89 O[18O] Reaction step 81. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.042 permil R(14C) 9.26239e-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(18O) O2(aq) 1.99520e-003 -4.9865 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 -1.5649 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 -2.9977 permil R(14C) CO3-2 9.26312e-014 7.8776 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.11848e-002 0.41265 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 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 -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 -1.7978e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.509e-005 6.490e-005 [14C] 5.409e-016 5.393e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.355 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.348 -125.348 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.921e-040 H2 1.461e-040 1.463e-040 -39.835 -39.835 0.001 O(0) 3.888e-013 O2 1.936e-013 1.939e-013 -12.713 -12.712 0.001 O[18O] 7.726e-016 7.739e-016 -15.112 -15.111 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.304 -127.304 0.001 [13C](4) 6.509e-005 H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O[18O]O- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.388 -138.387 0.001 [14C](4) 5.409e-016 H[14C]O3- 4.369e-016 3.997e-016 -15.360 -15.398 -0.039 [14C]O2 9.095e-017 9.110e-017 -16.041 -16.040 0.001 CaH[14C]O3+ 9.229e-018 8.467e-018 -17.035 -17.072 -0.037 H[14C][18O]O2- 8.717e-019 7.976e-019 -18.060 -18.098 -0.039 H[14C]O[18O]O- 8.717e-019 7.976e-019 -18.060 -18.098 -0.039 H[14C]O2[18O]- 8.717e-019 7.976e-019 -18.060 -18.098 -0.039 Ca[14C]O3 5.058e-019 5.067e-019 -18.296 -18.295 0.001 [14C]O[18O] 3.782e-019 3.788e-019 -18.422 -18.422 0.001 [14C]O3-2 2.593e-019 1.817e-019 -18.586 -18.741 -0.154 CaH[14C]O2[18O]+ 1.841e-020 1.689e-020 -19.735 -19.772 -0.037 CaH[14C][18O]O2+ 1.841e-020 1.689e-020 -19.735 -19.772 -0.037 CaH[14C]O[18O]O+ 1.841e-020 1.689e-020 -19.735 -19.772 -0.037 Ca[14C]O2[18O] 3.028e-021 3.033e-021 -20.519 -20.518 0.001 H[14C][18O]2O- 1.739e-021 1.591e-021 -20.760 -20.798 -0.039 H[14C][18O]O[18O]- 1.739e-021 1.591e-021 -20.760 -20.798 -0.039 H[14C]O[18O]2- 1.739e-021 1.591e-021 -20.760 -20.798 -0.039 [14C]O2[18O]-2 1.552e-021 1.088e-021 -20.809 -20.964 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 7.742e-016 O[18O] 7.726e-016 7.739e-016 -15.112 -15.111 0.001 [18O]2 7.708e-019 7.720e-019 -18.113 -18.112 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.44 -127.30 -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 -21.44 -1.50 [14C][18O]2 [14C]H4(g) -135.53 -138.39 -2.86 [14C]H4 [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] [18O]2(g) -15.82 -18.11 -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) -21.10 -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) -122.49 -125.35 -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) -36.68 -39.83 -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) -9.82 -12.71 -2.89 O2 O[18O](g) -12.52 -15.41 -2.89 O[18O] Reaction step 82. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -3.0234 permil R(14C) 9.15810e-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(18O) O2(aq) 1.99520e-003 -4.9864 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 -2.9791 permil R(14C) CO3-2 9.15881e-014 7.7888 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.11850e-002 0.43133 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 O2(aq)/H2O(l) 1 -2.2444e-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 -1.5865e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.509e-005 6.490e-005 [14C] 5.348e-016 5.332e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.346 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.280 -125.280 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.039e-040 H2 1.519e-040 1.522e-040 -39.818 -39.818 0.001 O(0) 3.594e-013 O2 1.790e-013 1.793e-013 -12.747 -12.746 0.001 O[18O] 7.142e-016 7.154e-016 -15.146 -15.145 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.236 -127.235 0.001 [13C](4) 6.509e-005 H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 H[13C]O2[18O]- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.584e-008 4.592e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.325 -138.324 0.001 [14C](4) 5.348e-016 H[14C]O3- 4.320e-016 3.952e-016 -15.365 -15.403 -0.039 [14C]O2 8.992e-017 9.007e-017 -16.046 -16.045 0.001 CaH[14C]O3+ 9.125e-018 8.372e-018 -17.040 -17.077 -0.037 H[14C][18O]O2- 8.619e-019 7.886e-019 -18.065 -18.103 -0.039 H[14C]O[18O]O- 8.619e-019 7.886e-019 -18.065 -18.103 -0.039 H[14C]O2[18O]- 8.619e-019 7.886e-019 -18.065 -18.103 -0.039 Ca[14C]O3 5.001e-019 5.009e-019 -18.301 -18.300 0.001 [14C]O[18O] 3.739e-019 3.745e-019 -18.427 -18.426 0.001 [14C]O3-2 2.563e-019 1.797e-019 -18.591 -18.746 -0.154 CaH[14C]O2[18O]+ 1.821e-020 1.670e-020 -19.740 -19.777 -0.037 CaH[14C][18O]O2+ 1.821e-020 1.670e-020 -19.740 -19.777 -0.037 CaH[14C]O[18O]O+ 1.821e-020 1.670e-020 -19.740 -19.777 -0.037 Ca[14C]O2[18O] 2.994e-021 2.998e-021 -20.524 -20.523 0.001 H[14C][18O]O[18O]- 1.720e-021 1.573e-021 -20.765 -20.803 -0.039 H[14C]O[18O]2- 1.720e-021 1.573e-021 -20.765 -20.803 -0.039 H[14C][18O]2O- 1.720e-021 1.573e-021 -20.765 -20.803 -0.039 [14C]O2[18O]-2 1.534e-021 1.075e-021 -20.814 -20.968 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 7.156e-016 O[18O] 7.142e-016 7.154e-016 -15.146 -15.145 0.001 [18O]2 7.125e-019 7.137e-019 -18.147 -18.146 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.38 -127.24 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.94 -21.45 -1.50 [14C][18O]2 [14C]H4(g) -135.46 -138.32 -2.86 [14C]H4 [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] [18O]2(g) -15.86 -18.15 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.42 -125.28 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.67 -39.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.85 -12.75 -2.89 O2 O[18O](g) -12.55 -15.45 -2.89 O[18O] Reaction step 83. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 5.10e-026 7.75e-022 --------------------------------Isotope Ratios--------------------------------- Isotope Ratio Ratio Input Units R(18O) 1.99520e-003 -4.9847 permil R(13C) 1.11466e-002 -3.0052 permil R(14C) 9.05612e-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(18O) O2(aq) 1.99520e-003 -4.9862 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 -1.528 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 -2.9609 permil R(14C) CO3-2 9.05683e-014 7.7021 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.11852e-002 0.44959 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 O2(aq)/H2O(l) 1 -2.2449e-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 -1.6815e-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 [13C] 6.509e-005 6.490e-005 [14C] 5.288e-016 5.273e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.343 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.253 -125.252 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.086e-040 H2 1.543e-040 1.546e-040 -39.812 -39.811 0.001 O(0) 3.483e-013 O2 1.735e-013 1.738e-013 -12.761 -12.760 0.001 O[18O] 6.922e-016 6.934e-016 -15.160 -15.159 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.209 -127.208 0.001 [13C](4) 6.509e-005 H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 H[13C][18O]O2- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.584e-008 4.592e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.302 -138.302 0.001 [14C](4) 5.288e-016 H[14C]O3- 4.272e-016 3.908e-016 -15.369 -15.408 -0.039 [14C]O2 8.892e-017 8.907e-017 -16.051 -16.050 0.001 CaH[14C]O3+ 9.023e-018 8.278e-018 -17.045 -17.082 -0.037 H[14C][18O]O2- 8.523e-019 7.798e-019 -18.069 -18.108 -0.039 H[14C]O[18O]O- 8.523e-019 7.798e-019 -18.069 -18.108 -0.039 H[14C]O2[18O]- 8.523e-019 7.798e-019 -18.069 -18.108 -0.039 Ca[14C]O3 4.946e-019 4.954e-019 -18.306 -18.305 0.001 [14C]O[18O] 3.698e-019 3.704e-019 -18.432 -18.431 0.001 [14C]O3-2 2.535e-019 1.777e-019 -18.596 -18.750 -0.154 CaH[14C]O2[18O]+ 1.800e-020 1.652e-020 -19.745 -19.782 -0.037 CaH[14C][18O]O2+ 1.800e-020 1.652e-020 -19.745 -19.782 -0.037 CaH[14C]O[18O]O+ 1.800e-020 1.652e-020 -19.745 -19.782 -0.037 Ca[14C]O2[18O] 2.960e-021 2.965e-021 -20.529 -20.528 0.001 H[14C]O[18O]2- 1.700e-021 1.556e-021 -20.769 -20.808 -0.039 H[14C][18O]2O- 1.700e-021 1.556e-021 -20.769 -20.808 -0.039 H[14C][18O]O[18O]- 1.700e-021 1.556e-021 -20.769 -20.808 -0.039 [14C]O2[18O]-2 1.517e-021 1.063e-021 -20.819 -20.973 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 6.936e-016 O[18O] 6.922e-016 6.934e-016 -15.160 -15.159 0.001 [18O]2 6.906e-019 6.917e-019 -18.161 -18.160 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.35 -127.21 -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) -19.95 -21.45 -1.50 [14C][18O]2 [14C]H4(g) -135.44 -138.30 -2.86 [14C]H4 [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] [18O]2(g) -15.87 -18.16 -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) -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) -122.39 -125.25 -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) -36.66 -39.81 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.87 -12.76 -2.89 O2 O[18O](g) -12.57 -15.46 -2.89 O[18O] Reaction step 84. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.9874 permil R(14C) 8.95639e-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(18O) O2(aq) 1.99520e-003 -4.9861 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 -1.5102 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 -2.9431 permil R(14C) CO3-2 8.95709e-014 7.6173 pmc R(18O) Calcite 2.05264e-003 23.66 permil R(13C) Calcite 1.11854e-002 0.46744 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 O2(aq)/H2O(l) 1 -2.2793e-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 -1.7319e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.509e-005 6.490e-005 [14C] 5.230e-016 5.215e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.349 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.302 -125.301 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.002e-040 H2 1.501e-040 1.503e-040 -39.824 -39.823 0.001 O(0) 3.683e-013 O2 1.834e-013 1.837e-013 -12.737 -12.736 0.001 O[18O] 7.320e-016 7.332e-016 -15.136 -15.135 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.258 -127.257 0.001 [13C](4) 6.509e-005 H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 H[13C]O[18O]O- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.584e-008 4.592e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.356 -138.355 0.001 [14C](4) 5.230e-016 H[14C]O3- 4.224e-016 3.865e-016 -15.374 -15.413 -0.039 [14C]O2 8.794e-017 8.809e-017 -16.056 -16.055 0.001 CaH[14C]O3+ 8.924e-018 8.187e-018 -17.049 -17.087 -0.037 H[14C][18O]O2- 8.429e-019 7.712e-019 -18.074 -18.113 -0.039 H[14C]O[18O]O- 8.429e-019 7.712e-019 -18.074 -18.113 -0.039 H[14C]O2[18O]- 8.429e-019 7.712e-019 -18.074 -18.113 -0.039 Ca[14C]O3 4.891e-019 4.899e-019 -18.311 -18.310 0.001 [14C]O[18O] 3.657e-019 3.663e-019 -18.437 -18.436 0.001 [14C]O3-2 2.507e-019 1.757e-019 -18.601 -18.755 -0.154 CaH[14C]O2[18O]+ 1.780e-020 1.634e-020 -19.749 -19.787 -0.037 CaH[14C][18O]O2+ 1.780e-020 1.634e-020 -19.749 -19.787 -0.037 CaH[14C]O[18O]O+ 1.780e-020 1.634e-020 -19.749 -19.787 -0.037 Ca[14C]O2[18O] 2.928e-021 2.932e-021 -20.533 -20.533 0.001 H[14C][18O]2O- 1.682e-021 1.539e-021 -20.774 -20.813 -0.039 H[14C][18O]O[18O]- 1.682e-021 1.539e-021 -20.774 -20.813 -0.039 H[14C]O[18O]2- 1.682e-021 1.539e-021 -20.774 -20.813 -0.039 [14C]O2[18O]-2 1.501e-021 1.052e-021 -20.824 -20.978 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 7.334e-016 O[18O] 7.320e-016 7.332e-016 -15.136 -15.135 0.001 [18O]2 7.302e-019 7.314e-019 -18.137 -18.136 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.40 -127.26 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.95 -21.46 -1.50 [14C][18O]2 [14C]H4(g) -135.49 -138.35 -2.86 [14C]H4 [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] [18O]2(g) -15.85 -18.14 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.44 -125.30 -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) -36.67 -39.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.84 -12.74 -2.89 O2 O[18O](g) -12.54 -15.44 -2.89 O[18O] Reaction step 85. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.97 permil R(14C) 8.85884e-014 7.5337 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(18O) O2(aq) 1.99520e-003 -4.986 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 -2.9257 permil R(14C) CO3-2 8.85953e-014 7.5343 pmc R(18O) Calcite 2.05264e-003 23.661 permil R(13C) Calcite 1.11856e-002 0.48491 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 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 -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 -1.7241e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.509e-005 6.490e-005 [14C] 5.173e-016 5.158e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.361 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.397 -125.397 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.840e-040 H2 1.420e-040 1.423e-040 -39.848 -39.847 0.001 O(0) 4.113e-013 O2 2.048e-013 2.052e-013 -12.689 -12.688 0.001 O[18O] 8.174e-016 8.187e-016 -15.088 -15.087 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.353 -127.353 0.001 [13C](4) 6.509e-005 H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 H[13C]O2[18O]- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.047e-007 9.584e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.584e-008 4.592e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.456 -138.456 0.001 [14C](4) 5.173e-016 H[14C]O3- 4.178e-016 3.823e-016 -15.379 -15.418 -0.039 [14C]O2 8.699e-017 8.713e-017 -16.061 -16.060 0.001 CaH[14C]O3+ 8.827e-018 8.098e-018 -17.054 -17.092 -0.037 H[14C][18O]O2- 8.337e-019 7.628e-019 -18.079 -18.118 -0.039 H[14C]O[18O]O- 8.337e-019 7.628e-019 -18.079 -18.118 -0.039 H[14C]O2[18O]- 8.337e-019 7.628e-019 -18.079 -18.118 -0.039 Ca[14C]O3 4.838e-019 4.846e-019 -18.315 -18.315 0.001 [14C]O[18O] 3.617e-019 3.623e-019 -18.442 -18.441 0.001 [14C]O3-2 2.480e-019 1.738e-019 -18.606 -18.760 -0.154 CaH[14C]O2[18O]+ 1.761e-020 1.616e-020 -19.754 -19.792 -0.037 CaH[14C][18O]O2+ 1.761e-020 1.616e-020 -19.754 -19.792 -0.037 CaH[14C]O[18O]O+ 1.761e-020 1.616e-020 -19.754 -19.792 -0.037 Ca[14C]O2[18O] 2.896e-021 2.900e-021 -20.538 -20.538 0.001 H[14C][18O]O[18O]- 1.663e-021 1.522e-021 -20.779 -20.818 -0.039 H[14C]O[18O]2- 1.663e-021 1.522e-021 -20.779 -20.818 -0.039 H[14C][18O]2O- 1.663e-021 1.522e-021 -20.779 -20.818 -0.039 [14C]O2[18O]-2 1.484e-021 1.040e-021 -20.829 -20.983 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 8.190e-016 O[18O] 8.174e-016 8.187e-016 -15.088 -15.087 0.001 [18O]2 8.154e-019 8.168e-019 -18.089 -18.088 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.49 -127.35 -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) -19.96 -21.46 -1.50 [14C][18O]2 [14C]H4(g) -135.60 -138.46 -2.86 [14C]H4 [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] [18O]2(g) -15.80 -18.09 -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) -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) -122.54 -125.40 -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) -36.70 -39.85 -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) -9.80 -12.69 -2.89 O2 O[18O](g) -12.50 -15.39 -2.89 O[18O] Reaction step 86. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.953 permil R(14C) 8.76339e-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(18O) O2(aq) 1.99520e-003 -4.9858 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 -1.4757 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(18O) Calcite 2.05264e-003 23.661 permil R(13C) Calcite 1.11858e-002 0.502 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 O2(aq)/H2O(l) 1 -2.2601e-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 -1.5831e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.509e-005 6.490e-005 [14C] 5.117e-016 5.102e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.359 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.383 -125.382 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.864e-040 H2 1.432e-040 1.434e-040 -39.844 -39.843 0.001 O(0) 4.045e-013 O2 2.014e-013 2.018e-013 -12.696 -12.695 0.001 O[18O] 8.038e-016 8.051e-016 -15.095 -15.094 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.339 -127.338 0.001 [13C](4) 6.509e-005 H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.584e-008 4.592e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.867e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.446 -138.446 0.001 [14C](4) 5.117e-016 H[14C]O3- 4.133e-016 3.782e-016 -15.384 -15.422 -0.039 [14C]O2 8.605e-017 8.619e-017 -16.065 -16.065 0.001 CaH[14C]O3+ 8.732e-018 8.011e-018 -17.059 -17.096 -0.037 H[14C][18O]O2- 8.247e-019 7.546e-019 -18.084 -18.122 -0.039 H[14C]O[18O]O- 8.247e-019 7.546e-019 -18.084 -18.122 -0.039 H[14C]O2[18O]- 8.247e-019 7.546e-019 -18.084 -18.122 -0.039 Ca[14C]O3 4.786e-019 4.794e-019 -18.320 -18.319 0.001 [14C]O[18O] 3.578e-019 3.584e-019 -18.446 -18.446 0.001 [14C]O3-2 2.453e-019 1.719e-019 -18.610 -18.765 -0.154 CaH[14C]O2[18O]+ 1.742e-020 1.598e-020 -19.759 -19.796 -0.037 CaH[14C][18O]O2+ 1.742e-020 1.598e-020 -19.759 -19.796 -0.037 CaH[14C]O[18O]O+ 1.742e-020 1.598e-020 -19.759 -19.796 -0.037 Ca[14C]O2[18O] 2.865e-021 2.869e-021 -20.543 -20.542 0.001 H[14C]O[18O]2- 1.645e-021 1.506e-021 -20.784 -20.822 -0.039 H[14C][18O]2O- 1.645e-021 1.506e-021 -20.784 -20.822 -0.039 H[14C][18O]O[18O]- 1.645e-021 1.506e-021 -20.784 -20.822 -0.039 [14C]O2[18O]-2 1.468e-021 1.029e-021 -20.833 -20.988 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 8.054e-016 O[18O] 8.038e-016 8.051e-016 -15.095 -15.094 0.001 [18O]2 8.019e-019 8.032e-019 -18.096 -18.095 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.48 -127.34 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 [14C]H4(g) -135.59 -138.45 -2.86 [14C]H4 [14C]O2(g) -14.60 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.98 -18.76 -1.79 [14C]O[18O] [18O]2(g) -15.80 -18.10 -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) -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) -122.52 -125.38 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.69 -39.84 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.80 -12.70 -2.89 O2 O[18O](g) -12.50 -15.40 -2.89 O[18O] Reaction step 87. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.9363 permil R(14C) 8.66997e-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(18O) O2(aq) 1.99520e-003 -4.9857 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 -1.459 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 -2.892 permil R(14C) CO3-2 8.67065e-014 7.3737 pmc R(18O) Calcite 2.05264e-003 23.661 permil R(13C) Calcite 1.11860e-002 0.51873 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 O2(aq)/H2O(l) 1 -2.2714e-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 -1.845e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.510e-005 6.491e-005 [14C] 5.063e-016 5.048e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.364 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.426 -125.425 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.794e-040 H2 1.397e-040 1.399e-040 -39.855 -39.854 0.001 O(0) 4.251e-013 O2 2.117e-013 2.121e-013 -12.674 -12.674 0.001 O[18O] 8.448e-016 8.462e-016 -15.073 -15.073 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.382 -127.381 0.001 [13C](4) 6.510e-005 H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.584e-008 4.592e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.494 -138.494 0.001 [14C](4) 5.063e-016 H[14C]O3- 4.089e-016 3.742e-016 -15.388 -15.427 -0.039 [14C]O2 8.513e-017 8.527e-017 -16.070 -16.069 0.001 CaH[14C]O3+ 8.638e-018 7.925e-018 -17.064 -17.101 -0.037 H[14C][18O]O2- 8.159e-019 7.466e-019 -18.088 -18.127 -0.039 H[14C]O[18O]O- 8.159e-019 7.466e-019 -18.088 -18.127 -0.039 H[14C]O2[18O]- 8.159e-019 7.466e-019 -18.088 -18.127 -0.039 Ca[14C]O3 4.735e-019 4.742e-019 -18.325 -18.324 0.001 [14C]O[18O] 3.540e-019 3.546e-019 -18.451 -18.450 0.001 [14C]O3-2 2.427e-019 1.701e-019 -18.615 -18.769 -0.154 CaH[14C]O2[18O]+ 1.724e-020 1.581e-020 -19.764 -19.801 -0.037 CaH[14C][18O]O2+ 1.724e-020 1.581e-020 -19.764 -19.801 -0.037 CaH[14C]O[18O]O+ 1.724e-020 1.581e-020 -19.764 -19.801 -0.037 Ca[14C]O2[18O] 2.834e-021 2.839e-021 -20.548 -20.547 0.001 H[14C][18O]2O- 1.628e-021 1.490e-021 -20.788 -20.827 -0.039 H[14C][18O]O[18O]- 1.628e-021 1.490e-021 -20.788 -20.827 -0.039 H[14C]O[18O]2- 1.628e-021 1.490e-021 -20.788 -20.827 -0.039 [14C]O2[18O]-2 1.453e-021 1.018e-021 -20.838 -20.992 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 8.465e-016 O[18O] 8.448e-016 8.462e-016 -15.073 -15.073 0.001 [18O]2 8.428e-019 8.442e-019 -18.074 -18.074 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.52 -127.38 -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 -21.47 -1.50 [14C][18O]2 [14C]H4(g) -135.63 -138.49 -2.86 [14C]H4 [14C]O2(g) -14.60 -16.07 -1.47 [14C]O2 [14C]O[18O](g) -16.98 -18.77 -1.79 [14C]O[18O] [18O]2(g) -15.78 -18.07 -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) -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) -122.57 -125.43 -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) -36.70 -39.85 -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) -9.78 -12.67 -2.89 O2 O[18O](g) -12.48 -15.37 -2.89 O[18O] Reaction step 88. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.92 permil R(14C) 8.57852e-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 -2.8757 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 0.53511 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 -2.2221e-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 -1.6763e-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 [13C] 6.510e-005 6.491e-005 [14C] 5.009e-016 4.995e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.823e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.360 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.390 -125.389 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.853e-040 H2 1.427e-040 1.429e-040 -39.846 -39.845 0.001 O(0) 4.077e-013 O2 2.030e-013 2.034e-013 -12.692 -12.692 0.001 O[18O] 8.101e-016 8.115e-016 -15.091 -15.091 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.346 -127.345 0.001 [13C](4) 6.510e-005 H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.462 -138.462 0.001 [14C](4) 5.009e-016 H[14C]O3- 4.046e-016 3.702e-016 -15.393 -15.432 -0.039 [14C]O2 8.423e-017 8.437e-017 -16.075 -16.074 0.001 CaH[14C]O3+ 8.547e-018 7.842e-018 -17.068 -17.106 -0.037 H[14C][18O]O2- 8.073e-019 7.387e-019 -18.093 -18.132 -0.039 H[14C]O[18O]O- 8.073e-019 7.387e-019 -18.093 -18.132 -0.039 H[14C]O2[18O]- 8.073e-019 7.387e-019 -18.093 -18.132 -0.039 Ca[14C]O3 4.685e-019 4.692e-019 -18.329 -18.329 0.001 [14C]O[18O] 3.503e-019 3.508e-019 -18.456 -18.455 0.001 [14C]O3-2 2.401e-019 1.683e-019 -18.620 -18.774 -0.154 CaH[14C]O2[18O]+ 1.705e-020 1.565e-020 -19.768 -19.806 -0.037 CaH[14C][18O]O2+ 1.705e-020 1.565e-020 -19.768 -19.806 -0.037 CaH[14C]O[18O]O+ 1.705e-020 1.565e-020 -19.768 -19.806 -0.037 Ca[14C]O2[18O] 2.804e-021 2.809e-021 -20.552 -20.551 0.001 H[14C][18O]O[18O]- 1.611e-021 1.474e-021 -20.793 -20.832 -0.039 H[14C]O[18O]2- 1.611e-021 1.474e-021 -20.793 -20.832 -0.039 H[14C][18O]2O- 1.611e-021 1.474e-021 -20.793 -20.832 -0.039 [14C]O2[18O]-2 1.437e-021 1.007e-021 -20.842 -20.997 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 8.117e-016 O[18O] 8.101e-016 8.115e-016 -15.091 -15.091 0.001 [18O]2 8.082e-019 8.095e-019 -18.092 -18.092 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.48 -127.34 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 [14C]H4(g) -135.60 -138.46 -2.86 [14C]H4 [14C]O2(g) -14.61 -16.07 -1.47 [14C]O2 [14C]O[18O](g) -16.99 -18.77 -1.79 [14C]O[18O] [18O]2(g) -15.80 -18.09 -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) -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) -122.53 -125.39 -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) -36.70 -39.85 -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) -9.80 -12.69 -2.89 O2 O[18O](g) -12.50 -15.39 -2.89 O[18O] Reaction step 89. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.904 permil R(14C) 8.48898e-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 -2.8597 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 0.55114 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 -2.2434e-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 -1.6203e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.510e-005 6.491e-005 [14C] 4.957e-016 4.943e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.354 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.344 -125.344 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.928e-040 H2 1.464e-040 1.467e-040 -39.834 -39.834 0.001 O(0) 3.870e-013 O2 1.927e-013 1.930e-013 -12.715 -12.714 0.001 O[18O] 7.690e-016 7.703e-016 -15.114 -15.113 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.300 -127.300 0.001 [13C](4) 6.510e-005 H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.422 -138.421 0.001 [14C](4) 4.957e-016 H[14C]O3- 4.004e-016 3.664e-016 -15.398 -15.436 -0.039 [14C]O2 8.335e-017 8.349e-017 -16.079 -16.078 0.001 CaH[14C]O3+ 8.458e-018 7.760e-018 -17.073 -17.110 -0.037 H[14C][18O]O2- 7.989e-019 7.310e-019 -18.098 -18.136 -0.039 H[14C]O[18O]O- 7.989e-019 7.310e-019 -18.098 -18.136 -0.039 H[14C]O2[18O]- 7.989e-019 7.310e-019 -18.098 -18.136 -0.039 Ca[14C]O3 4.636e-019 4.643e-019 -18.334 -18.333 0.001 [14C]O[18O] 3.466e-019 3.472e-019 -18.460 -18.459 0.001 [14C]O3-2 2.376e-019 1.665e-019 -18.624 -18.778 -0.154 CaH[14C]O2[18O]+ 1.688e-020 1.548e-020 -19.773 -19.810 -0.037 CaH[14C][18O]O2+ 1.688e-020 1.548e-020 -19.773 -19.810 -0.037 CaH[14C]O[18O]O+ 1.688e-020 1.548e-020 -19.773 -19.810 -0.037 Ca[14C]O2[18O] 2.775e-021 2.779e-021 -20.557 -20.556 0.001 H[14C]O[18O]2- 1.594e-021 1.458e-021 -20.798 -20.836 -0.039 H[14C][18O]2O- 1.594e-021 1.458e-021 -20.798 -20.836 -0.039 H[14C][18O]O[18O]- 1.594e-021 1.458e-021 -20.798 -20.836 -0.039 [14C]O2[18O]-2 1.422e-021 9.968e-022 -20.847 -21.001 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 7.706e-016 O[18O] 7.690e-016 7.703e-016 -15.114 -15.113 0.001 [18O]2 7.672e-019 7.684e-019 -18.115 -18.114 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.44 -127.30 -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) -19.97 -21.48 -1.50 [14C][18O]2 [14C]H4(g) -135.56 -138.42 -2.86 [14C]H4 [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 [14C]O[18O](g) -16.99 -18.78 -1.79 [14C]O[18O] [18O]2(g) -15.82 -18.11 -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) -21.14 -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) -122.48 -125.34 -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) -36.68 -39.83 -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) -9.82 -12.71 -2.89 O2 O[18O](g) -12.52 -15.41 -2.89 O[18O] Reaction step 90. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.8883 permil R(14C) 8.40129e-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 -1.411 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 0.56684 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 -2.2371e-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 -1.53e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.510e-005 6.491e-005 [14C] 4.906e-016 4.892e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.347 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.286 -125.285 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.029e-040 H2 1.515e-040 1.517e-040 -39.820 -39.819 0.001 O(0) 3.616e-013 O2 1.801e-013 1.804e-013 -12.744 -12.744 0.001 O[18O] 7.187e-016 7.199e-016 -15.143 -15.143 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.242 -127.241 0.001 [13C](4) 6.510e-005 H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.368 -138.367 0.001 [14C](4) 4.906e-016 H[14C]O3- 3.963e-016 3.626e-016 -15.402 -15.441 -0.039 [14C]O2 8.249e-017 8.263e-017 -16.084 -16.083 0.001 CaH[14C]O3+ 8.371e-018 7.680e-018 -17.077 -17.115 -0.037 H[14C][18O]O2- 7.906e-019 7.234e-019 -18.102 -18.141 -0.039 H[14C]O[18O]O- 7.906e-019 7.234e-019 -18.102 -18.141 -0.039 H[14C]O2[18O]- 7.906e-019 7.234e-019 -18.102 -18.141 -0.039 Ca[14C]O3 4.588e-019 4.595e-019 -18.338 -18.338 0.001 [14C]O[18O] 3.430e-019 3.436e-019 -18.465 -18.464 0.001 [14C]O3-2 2.351e-019 1.648e-019 -18.629 -18.783 -0.154 CaH[14C]O2[18O]+ 1.670e-020 1.532e-020 -19.777 -19.815 -0.037 CaH[14C][18O]O2+ 1.670e-020 1.532e-020 -19.777 -19.815 -0.037 CaH[14C]O[18O]O+ 1.670e-020 1.532e-020 -19.777 -19.815 -0.037 Ca[14C]O2[18O] 2.746e-021 2.751e-021 -20.561 -20.561 0.001 H[14C][18O]2O- 1.577e-021 1.443e-021 -20.802 -20.841 -0.039 H[14C][18O]O[18O]- 1.577e-021 1.443e-021 -20.802 -20.841 -0.039 H[14C]O[18O]2- 1.577e-021 1.443e-021 -20.802 -20.841 -0.039 [14C]O2[18O]-2 1.408e-021 9.865e-022 -20.852 -21.006 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 7.201e-016 O[18O] 7.187e-016 7.199e-016 -15.143 -15.143 0.001 [18O]2 7.170e-019 7.182e-019 -18.144 -18.144 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.38 -127.24 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.98 -21.48 -1.50 [14C][18O]2 [14C]H4(g) -135.51 -138.37 -2.86 [14C]H4 [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 [14C]O[18O](g) -17.00 -18.78 -1.79 [14C]O[18O] [18O]2(g) -15.85 -18.14 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.42 -125.28 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.67 -39.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.85 -12.74 -2.89 O2 O[18O](g) -12.55 -15.44 -2.89 O[18O] Reaction step 91. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.873 permil R(14C) 8.31540e-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 -10.008 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 0.58223 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 -2.27e-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 -1.5989e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles [13C] 6.510e-005 6.491e-005 [14C] 4.856e-016 4.842e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.353 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.331 -125.330 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.951e-040 H2 1.476e-040 1.478e-040 -39.831 -39.830 0.001 O(0) 3.809e-013 O2 1.897e-013 1.900e-013 -12.722 -12.721 0.001 O[18O] 7.570e-016 7.583e-016 -15.121 -15.120 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.287 -127.286 0.001 [13C](4) 6.510e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.417 -138.416 0.001 [14C](4) 4.856e-016 H[14C]O3- 3.922e-016 3.589e-016 -15.406 -15.445 -0.039 [14C]O2 8.165e-017 8.178e-017 -16.088 -16.087 0.001 CaH[14C]O3+ 8.285e-018 7.601e-018 -17.082 -17.119 -0.037 H[14C][18O]O2- 7.825e-019 7.160e-019 -18.106 -18.145 -0.039 H[14C]O[18O]O- 7.825e-019 7.160e-019 -18.106 -18.145 -0.039 H[14C]O2[18O]- 7.825e-019 7.160e-019 -18.106 -18.145 -0.039 Ca[14C]O3 4.541e-019 4.548e-019 -18.343 -18.342 0.001 [14C]O[18O] 3.395e-019 3.401e-019 -18.469 -18.468 0.001 [14C]O3-2 2.327e-019 1.631e-019 -18.633 -18.787 -0.154 CaH[14C]O2[18O]+ 1.653e-020 1.517e-020 -19.782 -19.819 -0.037 CaH[14C][18O]O2+ 1.653e-020 1.517e-020 -19.782 -19.819 -0.037 CaH[14C]O[18O]O+ 1.653e-020 1.517e-020 -19.782 -19.819 -0.037 Ca[14C]O2[18O] 2.718e-021 2.723e-021 -20.566 -20.565 0.001 H[14C][18O]O[18O]- 1.561e-021 1.429e-021 -20.807 -20.845 -0.039 H[14C]O[18O]2- 1.561e-021 1.429e-021 -20.807 -20.845 -0.039 H[14C][18O]2O- 1.561e-021 1.429e-021 -20.807 -20.845 -0.039 [14C]O2[18O]-2 1.393e-021 9.765e-022 -20.856 -21.010 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 7.585e-016 O[18O] 7.570e-016 7.583e-016 -15.121 -15.120 0.001 [18O]2 7.552e-019 7.565e-019 -18.122 -18.121 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.43 -127.29 -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) -19.98 -21.49 -1.50 [14C][18O]2 [14C]H4(g) -135.56 -138.42 -2.86 [14C]H4 [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] [18O]2(g) -15.83 -18.12 -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) -21.15 -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) -122.47 -125.33 -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) -36.68 -39.83 -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) -9.83 -12.72 -2.89 O2 O[18O](g) -12.53 -15.42 -2.89 O[18O] Reaction step 92. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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) 4.49e-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) 1.11482e-002 -2.858 permil R(14C) 8.23124e-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 -1.3806 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 -2.8137 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 0.5973 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 -2.2773e-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 -1.8245e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.510e-005 6.491e-005 [14C] 4.807e-016 4.793e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.350 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.311 -125.310 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.986e-040 H2 1.493e-040 1.495e-040 -39.826 -39.825 0.001 O(0) 3.723e-013 O2 1.854e-013 1.857e-013 -12.732 -12.731 0.001 O[18O] 7.398e-016 7.410e-016 -15.131 -15.130 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.267 -127.266 0.001 [13C](4) 6.510e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.402 -138.401 0.001 [14C](4) 4.807e-016 H[14C]O3- 3.882e-016 3.552e-016 -15.411 -15.449 -0.039 [14C]O2 8.082e-017 8.096e-017 -16.092 -16.092 0.001 CaH[14C]O3+ 8.201e-018 7.524e-018 -17.086 -17.124 -0.037 H[14C][18O]O2- 7.746e-019 7.088e-019 -18.111 -18.149 -0.039 H[14C]O[18O]O- 7.746e-019 7.088e-019 -18.111 -18.149 -0.039 H[14C]O2[18O]- 7.746e-019 7.088e-019 -18.111 -18.149 -0.039 Ca[14C]O3 4.495e-019 4.502e-019 -18.347 -18.347 0.001 [14C]O[18O] 3.361e-019 3.366e-019 -18.474 -18.473 0.001 [14C]O3-2 2.304e-019 1.615e-019 -18.638 -18.792 -0.154 CaH[14C]O2[18O]+ 1.636e-020 1.501e-020 -19.786 -19.824 -0.037 CaH[14C][18O]O2+ 1.636e-020 1.501e-020 -19.786 -19.824 -0.037 CaH[14C]O[18O]O+ 1.636e-020 1.501e-020 -19.786 -19.824 -0.037 Ca[14C]O2[18O] 2.691e-021 2.695e-021 -20.570 -20.569 0.001 H[14C]O[18O]2- 1.546e-021 1.414e-021 -20.811 -20.850 -0.039 H[14C][18O]2O- 1.546e-021 1.414e-021 -20.811 -20.850 -0.039 H[14C][18O]O[18O]- 1.546e-021 1.414e-021 -20.811 -20.850 -0.039 [14C]O2[18O]-2 1.379e-021 9.666e-022 -20.860 -21.015 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 7.413e-016 O[18O] 7.398e-016 7.410e-016 -15.131 -15.130 0.001 [18O]2 7.380e-019 7.393e-019 -18.132 -18.131 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.41 -127.27 -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) -19.99 -21.49 -1.50 [14C][18O]2 [14C]H4(g) -135.54 -138.40 -2.86 [14C]H4 [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] [18O]2(g) -15.84 -18.13 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.45 -125.31 -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) -36.68 -39.83 -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) -9.84 -12.73 -2.89 O2 O[18O](g) -12.54 -15.43 -2.89 O[18O] Reaction step 93. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.8433 permil R(14C) 8.14877e-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 -9.9789 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 -2.799 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 0.61206 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 -2.2593e-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 -1.5815e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.510e-005 6.491e-005 [14C] 4.759e-016 4.745e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.350 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.307 -125.306 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.992e-040 H2 1.496e-040 1.498e-040 -39.825 -39.824 0.001 O(0) 3.707e-013 O2 1.846e-013 1.849e-013 -12.734 -12.733 0.001 O[18O] 7.367e-016 7.379e-016 -15.133 -15.132 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.263 -127.262 0.001 [13C](4) 6.510e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.402 -138.402 0.001 [14C](4) 4.759e-016 H[14C]O3- 3.844e-016 3.517e-016 -15.415 -15.454 -0.039 [14C]O2 8.001e-017 8.014e-017 -16.097 -16.096 0.001 CaH[14C]O3+ 8.119e-018 7.449e-018 -17.090 -17.128 -0.037 H[14C][18O]O2- 7.669e-019 7.017e-019 -18.115 -18.154 -0.039 H[14C]O[18O]O- 7.669e-019 7.017e-019 -18.115 -18.154 -0.039 H[14C]O2[18O]- 7.669e-019 7.017e-019 -18.115 -18.154 -0.039 Ca[14C]O3 4.450e-019 4.457e-019 -18.352 -18.351 0.001 [14C]O[18O] 3.327e-019 3.333e-019 -18.478 -18.477 0.001 [14C]O3-2 2.281e-019 1.599e-019 -18.642 -18.796 -0.154 CaH[14C]O2[18O]+ 1.620e-020 1.486e-020 -19.791 -19.828 -0.037 CaH[14C][18O]O2+ 1.620e-020 1.486e-020 -19.791 -19.828 -0.037 CaH[14C]O[18O]O+ 1.620e-020 1.486e-020 -19.791 -19.828 -0.037 Ca[14C]O2[18O] 2.664e-021 2.668e-021 -20.575 -20.574 0.001 H[14C][18O]2O- 1.530e-021 1.400e-021 -20.815 -20.854 -0.039 H[14C][18O]O[18O]- 1.530e-021 1.400e-021 -20.815 -20.854 -0.039 H[14C]O[18O]2- 1.530e-021 1.400e-021 -20.815 -20.854 -0.039 [14C]O2[18O]-2 1.365e-021 9.569e-022 -20.865 -21.019 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 7.381e-016 O[18O] 7.367e-016 7.379e-016 -15.133 -15.132 0.001 [18O]2 7.349e-019 7.361e-019 -18.134 -18.133 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.40 -127.26 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 [14C]H4(g) -135.54 -138.40 -2.86 [14C]H4 [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] [18O]2(g) -15.84 -18.13 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.45 -125.31 -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) -36.67 -39.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.84 -12.73 -2.89 O2 O[18O](g) -12.54 -15.43 -2.89 O[18O] Reaction step 94. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.8288 permil R(14C) 8.06794e-014 6.8611 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 -9.9646 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 -1.3514 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 0.62654 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 -2.2505e-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 -1.6834e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.510e-005 6.491e-005 [14C] 4.711e-016 4.698e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.351 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.317 -125.316 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 2.975e-040 H2 1.487e-040 1.490e-040 -39.828 -39.827 0.001 O(0) 3.750e-013 O2 1.867e-013 1.871e-013 -12.729 -12.728 0.001 O[18O] 7.452e-016 7.464e-016 -15.128 -15.127 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.273 -127.272 0.001 [13C](4) 6.510e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.417 -138.416 0.001 [14C](4) 4.711e-016 H[14C]O3- 3.805e-016 3.482e-016 -15.420 -15.458 -0.039 [14C]O2 7.922e-017 7.935e-017 -16.101 -16.100 0.001 CaH[14C]O3+ 8.039e-018 7.375e-018 -17.095 -17.132 -0.037 H[14C][18O]O2- 7.593e-019 6.947e-019 -18.120 -18.158 -0.039 H[14C]O[18O]O- 7.593e-019 6.947e-019 -18.120 -18.158 -0.039 H[14C]O2[18O]- 7.593e-019 6.947e-019 -18.120 -18.158 -0.039 Ca[14C]O3 4.406e-019 4.413e-019 -18.356 -18.355 0.001 [14C]O[18O] 3.294e-019 3.300e-019 -18.482 -18.482 0.001 [14C]O3-2 2.258e-019 1.583e-019 -18.646 -18.801 -0.154 CaH[14C]O2[18O]+ 1.604e-020 1.471e-020 -19.795 -19.832 -0.037 CaH[14C][18O]O2+ 1.604e-020 1.471e-020 -19.795 -19.832 -0.037 CaH[14C]O[18O]O+ 1.604e-020 1.471e-020 -19.795 -19.832 -0.037 Ca[14C]O2[18O] 2.637e-021 2.642e-021 -20.579 -20.578 0.001 H[14C][18O]O[18O]- 1.515e-021 1.386e-021 -20.820 -20.858 -0.039 H[14C]O[18O]2- 1.515e-021 1.386e-021 -20.820 -20.858 -0.039 H[14C][18O]2O- 1.515e-021 1.386e-021 -20.820 -20.858 -0.039 [14C]O2[18O]-2 1.352e-021 9.474e-022 -20.869 -21.023 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 7.467e-016 O[18O] 7.452e-016 7.464e-016 -15.128 -15.127 0.001 [18O]2 7.434e-019 7.446e-019 -18.129 -18.128 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.41 -127.27 -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) -20.00 -21.50 -1.50 [14C][18O]2 [14C]H4(g) -135.56 -138.42 -2.86 [14C]H4 [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] [18O]2(g) -15.84 -18.13 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.46 -125.32 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.68 -39.83 -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) -9.84 -12.73 -2.89 O2 O[18O](g) -12.54 -15.43 -2.89 O[18O] Reaction step 95. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.8147 permil R(14C) 7.98869e-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(18O) O2(aq) 1.99520e-003 -4.9846 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 -2.7704 permil R(14C) CO3-2 7.98932e-014 6.7943 pmc R(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.11874e-002 0.64073 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 O2(aq)/H2O(l) 1 -2.2512e-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 -1.6467e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.510e-005 6.491e-005 [14C] 4.665e-016 4.651e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.341 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.237 -125.236 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.116e-040 H2 1.558e-040 1.561e-040 -39.807 -39.807 0.001 O(0) 3.418e-013 O2 1.702e-013 1.705e-013 -12.769 -12.768 0.001 O[18O] 6.792e-016 6.803e-016 -15.168 -15.167 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.192 -127.192 0.001 [13C](4) 6.510e-005 H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.585e-008 4.593e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.340 -138.340 0.001 [14C](4) 4.665e-016 H[14C]O3- 3.768e-016 3.448e-016 -15.424 -15.462 -0.039 [14C]O2 7.844e-017 7.857e-017 -16.105 -16.105 0.001 CaH[14C]O3+ 7.960e-018 7.303e-018 -17.099 -17.137 -0.037 H[14C][18O]O2- 7.518e-019 6.879e-019 -18.124 -18.162 -0.039 H[14C]O[18O]O- 7.518e-019 6.879e-019 -18.124 -18.162 -0.039 H[14C]O2[18O]- 7.518e-019 6.879e-019 -18.124 -18.162 -0.039 Ca[14C]O3 4.363e-019 4.370e-019 -18.360 -18.360 0.001 [14C]O[18O] 3.262e-019 3.267e-019 -18.487 -18.486 0.001 [14C]O3-2 2.236e-019 1.567e-019 -18.651 -18.805 -0.154 CaH[14C]O2[18O]+ 1.588e-020 1.457e-020 -19.799 -19.837 -0.037 CaH[14C][18O]O2+ 1.588e-020 1.457e-020 -19.799 -19.837 -0.037 CaH[14C]O[18O]O+ 1.588e-020 1.457e-020 -19.799 -19.837 -0.037 Ca[14C]O2[18O] 2.611e-021 2.616e-021 -20.583 -20.582 0.001 H[14C]O[18O]2- 1.500e-021 1.372e-021 -20.824 -20.862 -0.039 H[14C][18O]2O- 1.500e-021 1.372e-021 -20.824 -20.862 -0.039 H[14C][18O]O[18O]- 1.500e-021 1.372e-021 -20.824 -20.862 -0.039 [14C]O2[18O]-2 1.338e-021 9.381e-022 -20.873 -21.028 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 6.806e-016 O[18O] 6.792e-016 6.803e-016 -15.168 -15.167 0.001 [18O]2 6.776e-019 6.787e-019 -18.169 -18.168 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.33 -127.19 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 [14C]H4(g) -135.48 -138.34 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.02 -18.80 -1.79 [14C]O[18O] [18O]2(g) -15.88 -18.17 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 Ca[14C][18O]3(s) -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) -122.38 -125.24 -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) -36.66 -39.81 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.88 -12.77 -2.89 O2 O[18O](g) -12.58 -15.47 -2.89 O[18O] Reaction step 96. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.8008 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(18O) O2(aq) 1.99521e-003 -4.9844 permil R(13C) CO2(aq) 1.10691e-002 -9.9368 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(18O) Calcite 2.05265e-003 23.662 permil R(13C) Calcite 1.11875e-002 0.65465 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 O2(aq)/H2O(l) 1 -2.2596e-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 -1.667e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles [13C] 6.510e-005 6.491e-005 [14C] 4.620e-016 4.606e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.336 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.199 -125.198 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.185e-040 H2 1.592e-040 1.595e-040 -39.798 -39.797 0.001 O(0) 3.272e-013 O2 1.630e-013 1.632e-013 -12.788 -12.787 0.001 O[18O] 6.502e-016 6.513e-016 -15.187 -15.186 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.155 -127.154 0.001 [13C](4) 6.510e-005 H[13C]O3- 5.251e-005 4.805e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.585e-008 4.593e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.307 -138.306 0.001 [14C](4) 4.620e-016 H[14C]O3- 3.731e-016 3.414e-016 -15.428 -15.467 -0.039 [14C]O2 7.768e-017 7.781e-017 -16.110 -16.109 0.001 CaH[14C]O3+ 7.882e-018 7.232e-018 -17.103 -17.141 -0.037 H[14C][18O]O2- 7.445e-019 6.812e-019 -18.128 -18.167 -0.039 H[14C]O[18O]O- 7.445e-019 6.812e-019 -18.128 -18.167 -0.039 H[14C]O2[18O]- 7.445e-019 6.812e-019 -18.128 -18.167 -0.039 Ca[14C]O3 4.320e-019 4.327e-019 -18.364 -18.364 0.001 [14C]O[18O] 3.230e-019 3.235e-019 -18.491 -18.490 0.001 [14C]O3-2 2.214e-019 1.552e-019 -18.655 -18.809 -0.154 CaH[14C]O2[18O]+ 1.573e-020 1.443e-020 -19.803 -19.841 -0.037 CaH[14C][18O]O2+ 1.573e-020 1.443e-020 -19.803 -19.841 -0.037 CaH[14C]O[18O]O+ 1.573e-020 1.443e-020 -19.803 -19.841 -0.037 Ca[14C]O2[18O] 2.586e-021 2.590e-021 -20.587 -20.587 0.001 H[14C][18O]2O- 1.485e-021 1.359e-021 -20.828 -20.867 -0.039 H[14C][18O]O[18O]- 1.485e-021 1.359e-021 -20.828 -20.867 -0.039 H[14C]O[18O]2- 1.485e-021 1.359e-021 -20.828 -20.867 -0.039 [14C]O2[18O]-2 1.325e-021 9.290e-022 -20.878 -21.032 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 6.515e-016 O[18O] 6.502e-016 6.513e-016 -15.187 -15.186 0.001 [18O]2 6.487e-019 6.498e-019 -18.188 -18.187 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.29 -127.15 -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) -20.01 -21.51 -1.50 [14C][18O]2 [14C]H4(g) -135.45 -138.31 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 [14C]O[18O](g) -17.02 -18.81 -1.79 [14C]O[18O] [18O]2(g) -15.90 -18.19 -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) -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) -122.34 -125.20 -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) -36.65 -39.80 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.89 -12.79 -2.89 O2 O[18O](g) -12.59 -15.49 -2.89 O[18O] Reaction step 97. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.7872 permil R(14C) 7.83478e-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 -9.9233 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 0.66829 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 -2.2807e-009 0 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 -1.8111e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.511e-005 6.492e-005 [14C] 4.575e-016 4.562e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.327 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.128 -125.128 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.316e-040 H2 1.658e-040 1.661e-040 -39.780 -39.780 0.001 O(0) 3.018e-013 O2 1.503e-013 1.505e-013 -12.823 -12.822 0.001 O[18O] 5.998e-016 6.007e-016 -15.222 -15.221 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.084 -127.084 0.001 [13C](4) 6.511e-005 H[13C]O3- 5.251e-005 4.805e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.585e-008 4.593e-008 -7.339 -7.338 0.001 [13C]O3-2 3.120e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.241 -138.240 0.001 [14C](4) 4.575e-016 H[14C]O3- 3.695e-016 3.381e-016 -15.432 -15.471 -0.039 [14C]O2 7.693e-017 7.706e-017 -16.114 -16.113 0.001 CaH[14C]O3+ 7.806e-018 7.162e-018 -17.108 -17.145 -0.037 H[14C][18O]O2- 7.373e-019 6.746e-019 -18.132 -18.171 -0.039 H[14C]O[18O]O- 7.373e-019 6.746e-019 -18.132 -18.171 -0.039 H[14C]O2[18O]- 7.373e-019 6.746e-019 -18.132 -18.171 -0.039 Ca[14C]O3 4.279e-019 4.286e-019 -18.369 -18.368 0.001 [14C]O[18O] 3.199e-019 3.204e-019 -18.495 -18.494 0.001 [14C]O3-2 2.193e-019 1.537e-019 -18.659 -18.813 -0.154 CaH[14C]O2[18O]+ 1.558e-020 1.429e-020 -19.808 -19.845 -0.037 CaH[14C][18O]O2+ 1.558e-020 1.429e-020 -19.808 -19.845 -0.037 CaH[14C]O[18O]O+ 1.558e-020 1.429e-020 -19.808 -19.845 -0.037 Ca[14C]O2[18O] 2.561e-021 2.565e-021 -20.592 -20.591 0.001 H[14C][18O]O[18O]- 1.471e-021 1.346e-021 -20.832 -20.871 -0.039 H[14C]O[18O]2- 1.471e-021 1.346e-021 -20.832 -20.871 -0.039 H[14C][18O]2O- 1.471e-021 1.346e-021 -20.832 -20.871 -0.039 [14C]O2[18O]-2 1.313e-021 9.200e-022 -20.882 -21.036 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 6.009e-016 O[18O] 5.998e-016 6.007e-016 -15.222 -15.221 0.001 [18O]2 5.983e-019 5.993e-019 -18.223 -18.222 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.22 -127.08 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 [14C]H4(g) -135.38 -138.24 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.81 -1.79 [14C]O[18O] [18O]2(g) -15.93 -18.22 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.27 -125.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.63 -39.78 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.93 -12.82 -2.89 O2 O[18O](g) -12.63 -15.52 -2.89 O[18O] Reaction step 98. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -4.9827 permil R(13C) 1.11492e-002 -2.7739 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 -2.7296 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 0.68168 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 -2.2442e-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 -1.6552e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.511e-005 6.492e-005 [14C] 4.531e-016 4.518e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.334 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.185 -125.184 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.210e-040 H2 1.605e-040 1.607e-040 -39.795 -39.794 0.001 O(0) 3.221e-013 O2 1.604e-013 1.607e-013 -12.795 -12.794 0.001 O[18O] 6.401e-016 6.412e-016 -15.194 -15.193 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.141 -127.140 0.001 [13C](4) 6.511e-005 H[13C]O3- 5.251e-005 4.805e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 [13C]O[18O] 4.585e-008 4.593e-008 -7.339 -7.338 0.001 [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.301 -138.301 0.001 [14C](4) 4.531e-016 H[14C]O3- 3.660e-016 3.349e-016 -15.436 -15.475 -0.039 [14C]O2 7.620e-017 7.632e-017 -16.118 -16.117 0.001 CaH[14C]O3+ 7.732e-018 7.094e-018 -17.112 -17.149 -0.037 H[14C][18O]O2- 7.303e-019 6.682e-019 -18.137 -18.175 -0.039 H[14C]O[18O]O- 7.303e-019 6.682e-019 -18.137 -18.175 -0.039 H[14C]O2[18O]- 7.303e-019 6.682e-019 -18.137 -18.175 -0.039 Ca[14C]O3 4.238e-019 4.245e-019 -18.373 -18.372 0.001 [14C]O[18O] 3.168e-019 3.174e-019 -18.499 -18.498 0.001 [14C]O3-2 2.172e-019 1.522e-019 -18.663 -18.817 -0.154 CaH[14C]O2[18O]+ 1.543e-020 1.415e-020 -19.812 -19.849 -0.037 CaH[14C][18O]O2+ 1.543e-020 1.415e-020 -19.812 -19.849 -0.037 CaH[14C]O[18O]O+ 1.543e-020 1.415e-020 -19.812 -19.849 -0.037 Ca[14C]O2[18O] 2.537e-021 2.541e-021 -20.596 -20.595 0.001 H[14C]O[18O]2- 1.457e-021 1.333e-021 -20.837 -20.875 -0.039 H[14C][18O]2O- 1.457e-021 1.333e-021 -20.837 -20.875 -0.039 H[14C][18O]O[18O]- 1.457e-021 1.333e-021 -20.837 -20.875 -0.039 [14C]O2[18O]-2 1.300e-021 9.112e-022 -20.886 -21.040 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 6.414e-016 O[18O] 6.401e-016 6.412e-016 -15.194 -15.193 0.001 [18O]2 6.386e-019 6.397e-019 -18.195 -18.194 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.28 -127.14 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.52 -1.50 [14C][18O]2 [14C]H4(g) -135.44 -138.30 -2.86 [14C]H4 [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] [18O]2(g) -15.90 -18.19 -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) -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) -122.32 -125.18 -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) -36.64 -39.79 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.90 -12.79 -2.89 O2 O[18O](g) -12.60 -15.49 -2.89 O[18O] Reaction step 99. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 -2.7608 permil R(14C) 7.68668e-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 -2.7165 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 0.69481 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 -2.2868e-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 -1.5427e-009 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 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 [13C] 6.511e-005 6.492e-005 [14C] 4.489e-016 4.476e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.327 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.128 -125.128 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.088e-008 6.098e-008 -7.215 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.316e-040 H2 1.658e-040 1.661e-040 -39.780 -39.780 0.001 O(0) 3.018e-013 O2 1.503e-013 1.505e-013 -12.823 -12.822 0.001 O[18O] 5.997e-016 6.007e-016 -15.222 -15.221 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.084 -127.084 0.001 [13C](4) 6.511e-005 H[13C]O3- 5.251e-005 4.805e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.088e-008 6.098e-008 -7.215 -7.215 0.001 [13C]O[18O] 4.585e-008 4.593e-008 -7.339 -7.338 0.001 [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.249 -138.248 0.001 [14C](4) 4.489e-016 H[14C]O3- 3.626e-016 3.317e-016 -15.441 -15.479 -0.039 [14C]O2 7.548e-017 7.560e-017 -16.122 -16.121 0.001 CaH[14C]O3+ 7.659e-018 7.026e-018 -17.116 -17.153 -0.037 H[14C][18O]O2- 7.234e-019 6.619e-019 -18.141 -18.179 -0.039 H[14C]O[18O]O- 7.234e-019 6.619e-019 -18.141 -18.179 -0.039 H[14C]O2[18O]- 7.234e-019 6.619e-019 -18.141 -18.179 -0.039 Ca[14C]O3 4.198e-019 4.205e-019 -18.377 -18.376 0.001 [14C]O[18O] 3.139e-019 3.144e-019 -18.503 -18.503 0.001 [14C]O3-2 2.151e-019 1.508e-019 -18.667 -18.822 -0.154 CaH[14C]O2[18O]+ 1.528e-020 1.402e-020 -19.816 -19.853 -0.037 CaH[14C][18O]O2+ 1.528e-020 1.402e-020 -19.816 -19.853 -0.037 CaH[14C]O[18O]O+ 1.528e-020 1.402e-020 -19.816 -19.853 -0.037 Ca[14C]O2[18O] 2.513e-021 2.517e-021 -20.600 -20.599 0.001 H[14C][18O]2O- 1.443e-021 1.321e-021 -20.841 -20.879 -0.039 H[14C][18O]O[18O]- 1.443e-021 1.321e-021 -20.841 -20.879 -0.039 H[14C]O[18O]2- 1.443e-021 1.321e-021 -20.841 -20.879 -0.039 [14C]O2[18O]-2 1.288e-021 9.026e-022 -20.890 -21.044 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 6.009e-016 O[18O] 5.997e-016 6.007e-016 -15.222 -15.221 0.001 [18O]2 5.982e-019 5.992e-019 -18.223 -18.222 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.22 -127.08 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.02 -21.52 -1.50 [14C][18O]2 [14C]H4(g) -135.39 -138.25 -2.86 [14C]H4 [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] [18O]2(g) -15.93 -18.22 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O3(s) -1.96 6.24 8.20 Ca[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) -122.27 -125.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.63 -39.78 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.93 -12.82 -2.89 O2 O[18O](g) -12.63 -15.52 -2.89 O[18O] Reaction step 100. Using solution 1. Using solid solution assemblage 1. With [14C] Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 113. 5.000e-004 moles of the following reaction have been added: Relative Reactant moles Calcite 0.98283 Ca[13C]O3(s) 0.01101 CaCO2[18O](s) 0.00608 Ca[13C]O2[18O](s) 0.00007 CaCO[18O]2(s) 0.00001 Ca[13C]O[18O]2(s) 0.00000 CaC[18O]3(s) 0.00000 Ca[13C][18O]3(s) 0.00000 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 2.56e-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 -2.748 permil R(14C) 7.61472e-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 -9.8843 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 -1.2704 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 0.7077 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 -2.2753e-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 -1.7358e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 -----------------------------Solution composition------------------------------ Elements Molality Moles [13C] 6.511e-005 6.492e-005 [14C] 4.447e-016 4.434e-016 [18O] 1.109e-001 1.106e-001 C 5.840e-003 5.822e-003 Ca 2.451e-003 2.444e-003 ----------------------------Description of solution---------------------------- pH = 6.988 Charge balance pe = 11.335 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 7.137e-003 Mass of water (kg) = 9.971e-001 Total alkalinity (eq/kg) = 4.902e-003 Total CO2 (mol/kg) = 5.840e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.478e-013 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+002 Total O = 5.540996e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H3O+ 1.112e-007 1.027e-007 -6.954 -6.988 -0.034 OH- 1.063e-007 9.709e-008 -6.974 -7.013 -0.039 H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 C(-4) 0.000e+000 CH4 0.000e+000 0.000e+000 -125.194 -125.193 0.001 C(4) 5.840e-003 HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 CO2 9.961e-004 9.978e-004 -3.002 -3.001 0.001 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CO3-2 2.799e-006 1.962e-006 -5.553 -5.707 -0.154 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 CO2[18O]-2 1.675e-008 1.174e-008 -7.776 -7.930 -0.154 Ca 2.451e-003 Ca+2 2.344e-003 1.660e-003 -2.630 -2.780 -0.150 CaHCO3+ 9.934e-005 9.114e-005 -4.003 -4.040 -0.037 CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 Ca[13C]O3 6.088e-008 6.099e-008 -7.215 -7.215 0.001 CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 H(0) 3.193e-040 H2 1.597e-040 1.599e-040 -39.797 -39.796 0.001 O(0) 3.255e-013 O2 1.621e-013 1.623e-013 -12.790 -12.790 0.001 O[18O] 6.468e-016 6.478e-016 -15.189 -15.189 0.001 [13C](-4) 0.000e+000 [13C]H4 0.000e+000 0.000e+000 -127.150 -127.149 0.001 [13C](4) 6.511e-005 H[13C]O3- 5.251e-005 4.805e-005 -4.280 -4.318 -0.039 [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 H[13C]O2[18O]- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 H[13C][18O]O2- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 H[13C]O[18O]O- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 Ca[13C]O3 6.088e-008 6.099e-008 -7.215 -7.215 0.001 [13C]O[18O] 4.585e-008 4.593e-008 -7.339 -7.338 0.001 [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.154 CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.154 [14C](-4) 0.000e+000 [14C]H4 0.000e+000 0.000e+000 -138.319 -138.318 0.001 [14C](4) 4.447e-016 H[14C]O3- 3.592e-016 3.286e-016 -15.445 -15.483 -0.039 [14C]O2 7.477e-017 7.489e-017 -16.126 -16.126 0.001 CaH[14C]O3+ 7.587e-018 6.961e-018 -17.120 -17.157 -0.037 H[14C][18O]O2- 7.166e-019 6.557e-019 -18.145 -18.183 -0.039 H[14C]O[18O]O- 7.166e-019 6.557e-019 -18.145 -18.183 -0.039 H[14C]O2[18O]- 7.166e-019 6.557e-019 -18.145 -18.183 -0.039 Ca[14C]O3 4.158e-019 4.165e-019 -18.381 -18.380 0.001 [14C]O[18O] 3.109e-019 3.114e-019 -18.507 -18.507 0.001 [14C]O3-2 2.131e-019 1.494e-019 -18.671 -18.826 -0.154 CaH[14C]O2[18O]+ 1.514e-020 1.389e-020 -19.820 -19.857 -0.037 CaH[14C][18O]O2+ 1.514e-020 1.389e-020 -19.820 -19.857 -0.037 CaH[14C]O[18O]O+ 1.514e-020 1.389e-020 -19.820 -19.857 -0.037 Ca[14C]O2[18O] 2.489e-021 2.493e-021 -20.604 -20.603 0.001 H[14C][18O]O[18O]- 1.430e-021 1.308e-021 -20.845 -20.883 -0.039 H[14C]O[18O]2- 1.430e-021 1.308e-021 -20.845 -20.883 -0.039 H[14C][18O]2O- 1.430e-021 1.308e-021 -20.845 -20.883 -0.039 [14C]O2[18O]-2 1.276e-021 8.942e-022 -20.894 -21.049 -0.154 [18O](-2) 1.109e-001 H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 HCO2[18O]- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HC[18O]O2- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 HCO[18O]O- 9.383e-006 8.585e-006 -5.028 -5.066 -0.039 CO[18O] 4.142e-006 4.149e-006 -5.383 -5.382 0.001 CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 [18O](0) 6.481e-016 O[18O] 6.468e-016 6.478e-016 -15.189 -15.189 0.001 [18O]2 6.452e-019 6.463e-019 -18.190 -18.190 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 [13C]H4(g) -124.29 -127.15 -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) -20.02 -21.53 -1.50 [14C][18O]2 [14C]H4(g) -135.46 -138.32 -2.86 [14C]H4 [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] [18O]2(g) -15.90 -18.19 -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) -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) -122.33 -125.19 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.65 -39.80 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -9.90 -12.79 -2.89 O2 O[18O](g) -12.60 -15.49 -2.89 O[18O] ------------------ End of simulation. ------------------ -------------------------------------- Reading input data for simulation 114. -------------------------------------- ----------- End of run. -----------