Input file: ../examples/ex7 Output file: ex7.out Database file: ../database/phreeqc.dat ------------------ Reading data base. ------------------ SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES RATES END ------------------------------------ Reading input data for simulation 1. ------------------------------------ TITLE Example 7.--Organic decomposition with fixed-pressure and fixed-volume gas phases SOLUTION_MASTER_SPECIES N(-3) NH4+ 0.0 N SOLUTION_SPECIES NH4+ = NH3 + H+ log_k -9.252 delta_h 12.48 kcal analytical_expression 0.6322 -0.001225 -2835.76 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O log_k 119.077 delta_h -187.055 kcal gamma 2.5000 0.0000 PHASES NH3(g) NH3 = NH3 log_k 1.770 delta_h -8.170 kcal SOLUTION 1 EQUILIBRIUM_PHASES 1 Calcite CO2(g) -1.5 SAVE solution 1 SELECTED_OUTPUT reset false file ex7.sel simulation true state true reaction true si CO2(g) CH4(g) N2(g) NH3(g) gases CO2(g) CH4(g) N2(g) NH3(g) END ----- TITLE ----- Example 7.--Organic decomposition with fixed-pressure and fixed-volume gas phases ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. -----------------------------Solution composition------------------------------ Elements Molality Moles Pure water ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99705 Activity of water = 1.000 Ionic strength = 1.001e-007 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.082e-010 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.082e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 0 Total H = 1.110124e+002 Total O = 5.550622e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.002e-007 1.001e-007 -6.999 -6.999 -0.000 H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 H(0) 1.416e-025 H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) H2(g) -22.00 -25.15 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O O2(g) -39.19 -42.08 -2.89 O2 ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Calcite 0.00 -8.48 -8.48 1.000e+001 9.997e+000 -2.502e-003 CO2(g) -1.50 -2.97 -1.47 1.000e+001 9.996e+000 -3.568e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 6.071e-003 6.071e-003 Ca 2.502e-003 2.502e-003 ----------------------------Description of solution---------------------------- pH = 6.971 Charge balance pe = -0.660 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 455 Density (g/cm3) = 0.99737 Activity of water = 1.000 Ionic strength = 7.282e-003 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 5.004e-003 Total CO2 (mol/kg) = 6.071e-003 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.110124e+002 Total O = 5.552086e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.159e-007 1.070e-007 -6.936 -6.971 -0.035 OH- 1.025e-007 9.358e-008 -6.989 -7.029 -0.040 H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 C(-4) 8.612e-030 CH4 8.612e-030 8.627e-030 -29.065 -29.064 0.001 C(4) 6.071e-003 HCO3- 4.883e-003 4.476e-003 -2.311 -2.349 -0.038 CO2 1.075e-003 1.077e-003 -2.969 -2.968 0.001 CaHCO3+ 1.052e-004 9.640e-005 -3.978 -4.016 -0.038 CaCO3 5.556e-006 5.565e-006 -5.255 -5.255 0.001 CO3-2 2.778e-006 1.962e-006 -5.556 -5.707 -0.151 Ca 2.502e-003 Ca+2 2.391e-003 1.688e-003 -2.621 -2.773 -0.151 CaHCO3+ 1.052e-004 9.640e-005 -3.978 -4.016 -0.038 CaCO3 5.556e-006 5.565e-006 -5.255 -5.255 0.001 CaOH+ 2.864e-009 2.619e-009 -8.543 -8.582 -0.039 H(0) 3.378e-016 H2 1.689e-016 1.692e-016 -15.772 -15.772 0.001 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -60.838 -60.837 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -26.20 -29.06 -2.86 CH4 CO2(g) -1.50 -2.97 -1.47 CO2 H2(g) -12.62 -15.77 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O O2(g) -57.94 -60.84 -2.89 O2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ USE solution 1 GAS_PHASE 1 Fixed-pressure gas phase fixed_pressure pressure 1.1 CO2(g) 0.0 CH4(g) 0.0 N2(g) 0.0 H2O(g) 0.0 REACTION 1 CH2O(NH3)0.07 1.0 1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol USER_GRAPH Example 7 -headings Fixed_Pressure: CH4 CO2 N2 H2O -chart_title "Gas Composition as a Result of Organic Decomposition" -axis_titles "ORGANIC MATTER REACTED, IN MILLIMOLES" "Log(PARTIAL PRESSURE, IN ATMOSPHERES)" "VOLUME, IN LITERS" -axis_scale x_axis 1 1e3 auto auto log -axis_scale y_axis -5.0 1.0 1 1 -connect_simulations false -start 10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100 20 mM_OM = RXN * 1e3 30 PLOT_XY -10, -10, line_width = 0, symbol_size = 0 40 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = XCross 50 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = XCross 60 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = XCross 70 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = XCross 100 REM end of program -end USER_GRAPH 2 Example 7 -headings Fixed_P:...Pressure Fixed_P:...Volume -chart_title "Total Gas Pressure and Volume as a Result of Organic Decomposition" -axis_titles "ORGANIC MATTER REACTED, IN MILLIMOLES" "Log(PRESSURE, IN ATMOSPHERES)" "VOLUME, IN LITERS" -axis_scale x_axis 1 1e3 auto auto log -axis_scale y_axis -5.0 1.0 1 1 -axis_scale y2_axis 1e-3 1e5 auto auto log -connect_simulations false -start 10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100 20 mM_OM = RXN * 1e3 30 moles = (GAS("CH4(g)") + GAS("CO2(g)") + GAS("N2(g)") + GAS("H2O(g)")) 40 vol = moles * 0.08207 * TK / 1.1 50 PLOT_XY mM_OM, LOG10(1.1), color = Magenta, symbol = XCross 60 PLOT_XY mM_OM, vol, color = Cyan, symbol = XCross, y_axis = 2 100 REM end of program -end END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 1. Using gas phase 1. Fixed-pressure gas phase Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. 1.000e-003 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 ----------------Fixed-pressure gas phase 1 dissolved completely---------------- -----------------------------Solution composition------------------------------ Elements Molality Moles C 7.071e-003 7.071e-003 Ca 2.502e-003 2.502e-003 N 7.000e-005 7.000e-005 ----------------------------Description of solution---------------------------- pH = 6.831 Charge balance pe = -3.723 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 458 Density (g/cm3) = 0.99739 Activity of water = 1.000 Ionic strength = 7.353e-003 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 5.074e-003 Total CO2 (mol/kg) = 6.571e-003 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.110146e+002 Total O = 5.552186e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.597e-007 1.474e-007 -6.797 -6.831 -0.035 OH- 7.440e-008 6.789e-008 -7.128 -7.168 -0.040 H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 C(-4) 5.001e-004 CH4 5.001e-004 5.009e-004 -3.301 -3.300 0.001 C(4) 6.571e-003 HCO3- 4.955e-003 4.541e-003 -2.305 -2.343 -0.038 CO2 1.503e-003 1.505e-003 -2.823 -2.822 0.001 CaHCO3+ 1.066e-004 9.766e-005 -3.972 -4.010 -0.038 CaCO3 4.083e-006 4.090e-006 -5.389 -5.388 0.001 CO3-2 2.048e-006 1.445e-006 -5.689 -5.840 -0.152 Ca 2.502e-003 Ca+2 2.392e-003 1.686e-003 -2.621 -2.773 -0.152 CaHCO3+ 1.066e-004 9.766e-005 -3.972 -4.010 -0.038 CaCO3 4.083e-006 4.090e-006 -5.389 -5.388 0.001 CaOH+ 2.076e-009 1.897e-009 -8.683 -8.722 -0.039 H(0) 8.575e-010 H2 4.287e-010 4.295e-010 -9.368 -9.367 0.001 N(-3) 6.986e-005 NH4+ 6.962e-005 6.338e-005 -4.157 -4.198 -0.041 NH3 2.446e-007 2.450e-007 -6.612 -6.611 0.001 N(0) 1.394e-007 N2 6.970e-008 6.981e-008 -7.157 -7.156 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -62.351 -62.391 -0.040 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -84.704 -84.744 -0.040 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -73.647 -73.646 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.28 -8.61 -8.34 CaCO3 Calcite -0.13 -8.61 -8.48 CaCO3 CH4(g) -0.44 -3.30 -2.86 CH4 CO2(g) -1.35 -2.82 -1.47 CO2 H2(g) -6.22 -9.37 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.90 -7.16 -3.26 N2 NH3(g) -8.38 -6.61 1.77 NH3 O2(g) -70.75 -73.65 -2.89 O2 Reaction step 2. Using solution 1. Solution after simulation 1. Using gas phase 1. Fixed-pressure gas phase Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. 2.000e-003 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 ----------------Fixed-pressure gas phase 1 dissolved completely---------------- -----------------------------Solution composition------------------------------ Elements Molality Moles C 8.071e-003 8.071e-003 Ca 2.502e-003 2.502e-003 N 1.400e-004 1.400e-004 ----------------------------Description of solution---------------------------- pH = 6.728 Charge balance pe = -3.644 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 460 Density (g/cm3) = 0.99740 Activity of water = 1.000 Ionic strength = 7.422e-003 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 5.144e-003 Total CO2 (mol/kg) = 7.071e-003 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.110169e+002 Total O = 5.552286e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 2.026e-007 1.869e-007 -6.693 -6.728 -0.035 OH- 5.871e-008 5.355e-008 -7.231 -7.271 -0.040 H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 C(-4) 1.000e-003 CH4 1.000e-003 1.002e-003 -3.000 -2.999 0.001 C(4) 7.071e-003 HCO3- 5.026e-003 4.604e-003 -2.299 -2.337 -0.038 CO2 1.932e-003 1.935e-003 -2.714 -2.713 0.001 CaHCO3+ 1.079e-004 9.886e-005 -3.967 -4.005 -0.038 CaCO3 3.261e-006 3.266e-006 -5.487 -5.486 0.001 CO3-2 1.640e-006 1.155e-006 -5.785 -5.937 -0.152 Ca 2.502e-003 Ca+2 2.391e-003 1.683e-003 -2.621 -2.774 -0.153 CaHCO3+ 1.079e-004 9.886e-005 -3.967 -4.005 -0.038 CaCO3 3.261e-006 3.266e-006 -5.487 -5.486 0.001 CaOH+ 1.635e-009 1.494e-009 -8.786 -8.826 -0.039 H(0) 9.576e-010 H2 4.788e-010 4.796e-010 -9.320 -9.319 0.001 N(-3) 1.398e-004 NH4+ 1.394e-004 1.268e-004 -3.856 -3.897 -0.041 NH3 3.860e-007 3.867e-007 -6.413 -6.413 0.001 N(0) 2.493e-007 N2 1.247e-007 1.249e-007 -6.904 -6.904 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -62.399 -62.440 -0.040 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -84.800 -84.841 -0.040 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -73.743 -73.742 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.38 -8.71 -8.34 CaCO3 Calcite -0.23 -8.71 -8.48 CaCO3 CH4(g) -0.14 -3.00 -2.86 CH4 CO2(g) -1.25 -2.71 -1.47 CO2 H2(g) -6.17 -9.32 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.64 -6.90 -3.26 N2 NH3(g) -8.18 -6.41 1.77 NH3 O2(g) -70.85 -73.74 -2.89 O2 Reaction step 3. Using solution 1. Solution after simulation 1. Using gas phase 1. Fixed-pressure gas phase Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. 3.000e-003 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres Gas volume: 3.01e-003 liters Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -0.00 9.996e-001 0.000e+000 1.228e-004 1.228e-004 CO2(g) -1.16 6.922e-002 0.000e+000 8.507e-006 8.507e-006 H2O(g) -1.51 3.090e-002 0.000e+000 3.797e-006 3.797e-006 N2(g) -3.49 3.228e-004 0.000e+000 3.967e-008 3.967e-008 -----------------------------Solution composition------------------------------ Elements Molality Moles C 8.940e-003 8.939e-003 Ca 2.502e-003 2.502e-003 N 2.099e-004 2.099e-004 ----------------------------Description of solution---------------------------- pH = 6.649 Charge balance pe = -3.571 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 463 Density (g/cm3) = 0.99741 Activity of water = 1.000 Ionic strength = 7.491e-003 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 5.214e-003 Total CO2 (mol/kg) = 7.562e-003 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.110186e+002 Total O = 5.552384e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 2.435e-007 2.246e-007 -6.614 -6.649 -0.035 OH- 4.888e-008 4.457e-008 -7.311 -7.351 -0.040 H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 C(-4) 1.377e-003 CH4 1.377e-003 1.380e-003 -2.861 -2.860 0.001 C(4) 7.562e-003 HCO3- 5.096e-003 4.667e-003 -2.293 -2.331 -0.038 CO2 2.353e-003 2.357e-003 -2.628 -2.628 0.001 CaHCO3+ 1.092e-004 1.000e-004 -3.962 -4.000 -0.038 CaCO3 2.746e-006 2.750e-006 -5.561 -5.561 0.001 CO3-2 1.386e-006 9.746e-007 -5.858 -6.011 -0.153 Ca 2.502e-003 Ca+2 2.390e-003 1.680e-003 -2.622 -2.775 -0.153 CaHCO3+ 1.092e-004 1.000e-004 -3.962 -4.000 -0.038 CaCO3 2.746e-006 2.750e-006 -5.561 -5.561 0.001 CaOH+ 1.359e-009 1.241e-009 -8.867 -8.906 -0.039 H(0) 9.875e-010 H2 4.938e-010 4.946e-010 -9.306 -9.306 0.001 N(-3) 2.096e-004 NH4+ 2.091e-004 1.902e-004 -3.680 -3.721 -0.041 NH3 4.818e-007 4.826e-007 -6.317 -6.316 0.001 N(0) 3.541e-007 N2 1.771e-007 1.774e-007 -6.752 -6.751 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -62.423 -62.463 -0.041 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -84.837 -84.878 -0.041 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -73.769 -73.769 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.45 -8.79 -8.34 CaCO3 Calcite -0.31 -8.79 -8.48 CaCO3 CH4(g) -0.00 -2.86 -2.86 CH4 CO2(g) -1.16 -2.63 -1.47 CO2 H2(g) -6.16 -9.31 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.49 -6.75 -3.26 N2 NH3(g) -8.09 -6.32 1.77 NH3 O2(g) -70.88 -73.77 -2.89 O2 Reaction step 4. Using solution 1. Solution after simulation 1. Using gas phase 1. Fixed-pressure gas phase Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. 4.000e-003 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres Gas volume: 1.58e-002 liters Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -0.01 9.880e-001 0.000e+000 6.390e-004 6.390e-004 CO2(g) -1.09 8.060e-002 0.000e+000 5.213e-005 5.213e-005 H2O(g) -1.51 3.090e-002 0.000e+000 1.998e-005 1.998e-005 N2(g) -3.31 4.892e-004 0.000e+000 3.164e-007 3.164e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles C 9.380e-003 9.379e-003 Ca 2.502e-003 2.502e-003 N 2.794e-004 2.794e-004 ----------------------------Description of solution---------------------------- pH = 6.588 Charge balance pe = -3.502 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 466 Density (g/cm3) = 0.99741 Activity of water = 1.000 Ionic strength = 7.558e-003 Mass of water (kg) = 9.999e-001 Total alkalinity (eq/kg) = 5.283e-003 Total CO2 (mol/kg) = 8.018e-003 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.110187e+002 Total O = 5.552474e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 2.799e-007 2.581e-007 -6.553 -6.588 -0.035 OH- 4.255e-008 3.879e-008 -7.371 -7.411 -0.040 H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 C(-4) 1.361e-003 CH4 1.361e-003 1.364e-003 -2.866 -2.865 0.001 C(4) 8.018e-003 HCO3- 5.165e-003 4.728e-003 -2.287 -2.325 -0.038 CO2 2.739e-003 2.744e-003 -2.562 -2.562 0.001 CaHCO3+ 1.105e-004 1.012e-004 -3.957 -3.995 -0.038 CaCO3 2.417e-006 2.421e-006 -5.617 -5.616 0.001 CO3-2 1.224e-006 8.593e-007 -5.912 -6.066 -0.153 Ca 2.502e-003 Ca+2 2.389e-003 1.677e-003 -2.622 -2.775 -0.154 CaHCO3+ 1.105e-004 1.012e-004 -3.957 -3.995 -0.038 CaCO3 2.417e-006 2.421e-006 -5.617 -5.616 0.001 CaOH+ 1.181e-009 1.078e-009 -8.928 -8.967 -0.040 H(0) 9.479e-010 H2 4.739e-010 4.748e-010 -9.324 -9.324 0.001 N(-3) 2.788e-004 NH4+ 2.783e-004 2.530e-004 -3.556 -3.597 -0.041 NH3 5.578e-007 5.588e-007 -6.254 -6.253 0.001 N(0) 5.367e-007 N2 2.684e-007 2.688e-007 -6.571 -6.571 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -62.366 -62.407 -0.041 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -84.763 -84.803 -0.041 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -73.734 -73.733 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.51 -8.84 -8.34 CaCO3 Calcite -0.36 -8.84 -8.48 CaCO3 CH4(g) -0.01 -2.87 -2.86 CH4 CO2(g) -1.09 -2.56 -1.47 CO2 H2(g) -6.17 -9.32 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.31 -6.57 -3.26 N2 NH3(g) -8.02 -6.25 1.77 NH3 O2(g) -70.84 -73.73 -2.89 O2 Reaction step 5. Using solution 1. Solution after simulation 1. Using gas phase 1. Fixed-pressure gas phase Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. 8.000e-003 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres Gas volume: 6.99e-002 liters Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -0.02 9.453e-001 0.000e+000 2.701e-003 2.701e-003 CO2(g) -0.91 1.226e-001 0.000e+000 3.502e-004 3.502e-004 H2O(g) -1.51 3.090e-002 0.000e+000 8.828e-005 8.828e-005 N2(g) -2.89 1.290e-003 0.000e+000 3.686e-006 3.686e-006 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.102e-002 1.102e-002 Ca 2.502e-003 2.502e-003 N 5.527e-004 5.526e-004 ----------------------------Description of solution---------------------------- pH = 6.428 Charge balance pe = -3.316 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 476 Density (g/cm3) = 0.99742 Activity of water = 1.000 Ionic strength = 7.822e-003 Mass of water (kg) = 9.999e-001 Total alkalinity (eq/kg) = 5.556e-003 Total CO2 (mol/kg) = 9.718e-003 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.110191e+002 Total O = 5.552807e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 4.054e-007 3.734e-007 -6.392 -6.428 -0.036 OH- 2.945e-008 2.680e-008 -7.531 -7.572 -0.041 H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 C(-4) 1.302e-003 CH4 1.302e-003 1.305e-003 -2.885 -2.884 0.001 C(4) 9.718e-003 HCO3- 5.435e-003 4.968e-003 -2.265 -2.304 -0.039 CO2 4.165e-003 4.173e-003 -2.380 -2.380 0.001 CaHCO3+ 1.155e-004 1.056e-004 -3.938 -3.977 -0.039 CaCO3 1.742e-006 1.745e-006 -5.759 -5.758 0.001 CO3-2 8.931e-007 6.240e-007 -6.049 -6.205 -0.156 Ca 2.502e-003 Ca+2 2.385e-003 1.665e-003 -2.623 -2.779 -0.156 CaHCO3+ 1.155e-004 1.056e-004 -3.938 -3.977 -0.039 CaCO3 1.742e-006 1.745e-006 -5.759 -5.758 0.001 CaOH+ 8.116e-010 7.398e-010 -9.091 -9.131 -0.040 H(0) 8.441e-010 H2 4.221e-010 4.228e-010 -9.375 -9.374 0.001 N(-3) 5.512e-004 NH4+ 5.505e-004 4.997e-004 -3.259 -3.301 -0.042 NH3 7.613e-007 7.626e-007 -6.118 -6.118 0.001 N(0) 1.415e-006 N2 7.076e-007 7.089e-007 -6.150 -6.149 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -62.240 -62.281 -0.041 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -84.586 -84.628 -0.041 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -73.633 -73.633 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.65 -8.98 -8.34 CaCO3 Calcite -0.50 -8.98 -8.48 CaCO3 CH4(g) -0.02 -2.88 -2.86 CH4 CO2(g) -0.91 -2.38 -1.47 CO2 H2(g) -6.22 -9.37 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.89 -6.15 -3.26 N2 NH3(g) -7.89 -6.12 1.77 NH3 O2(g) -70.74 -73.63 -2.89 O2 Reaction step 6. Using solution 1. Solution after simulation 1. Using gas phase 1. Fixed-pressure gas phase Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. 1.600e-002 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres Gas volume: 1.91e-001 liters Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -0.06 8.745e-001 0.000e+000 6.817e-003 6.817e-003 CO2(g) -0.72 1.911e-001 0.000e+000 1.490e-003 1.490e-003 H2O(g) -1.51 3.089e-002 0.000e+000 2.408e-004 2.408e-004 N2(g) -2.46 3.448e-003 0.000e+000 2.687e-005 2.687e-005 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.376e-002 1.376e-002 Ca 2.502e-003 2.502e-003 N 1.066e-003 1.066e-003 ----------------------------Description of solution---------------------------- pH = 6.272 Charge balance pe = -3.132 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 495 Density (g/cm3) = 0.99745 Activity of water = 1.000 Ionic strength = 8.317e-003 Mass of water (kg) = 9.999e-001 Total alkalinity (eq/kg) = 6.067e-003 Total CO2 (mol/kg) = 1.256e-002 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.110200e+002 Total O = 5.553364e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 5.813e-007 5.343e-007 -6.236 -6.272 -0.037 OH- 2.063e-008 1.873e-008 -7.685 -7.727 -0.042 H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 C(-4) 1.205e-003 CH4 1.205e-003 1.207e-003 -2.919 -2.918 0.001 C(4) 1.256e-002 CO2 6.495e-003 6.508e-003 -2.187 -2.187 0.001 HCO3- 5.938e-003 5.416e-003 -2.226 -2.266 -0.040 CaHCO3+ 1.245e-004 1.135e-004 -3.905 -3.945 -0.040 CaCO3 1.310e-006 1.312e-006 -5.883 -5.882 0.001 CO3-2 6.870e-007 4.754e-007 -6.163 -6.323 -0.160 Ca 2.502e-003 Ca+2 2.376e-003 1.643e-003 -2.624 -2.784 -0.160 CaHCO3+ 1.245e-004 1.135e-004 -3.905 -3.945 -0.040 CaCO3 1.310e-006 1.312e-006 -5.883 -5.882 0.001 CaOH+ 5.612e-010 5.103e-010 -9.251 -9.292 -0.041 H(0) 7.407e-010 H2 3.704e-010 3.711e-010 -9.431 -9.431 0.001 N(-3) 1.063e-003 NH4+ 1.062e-003 9.610e-004 -2.974 -3.017 -0.043 NH3 1.023e-006 1.025e-006 -5.990 -5.989 0.001 N(0) 3.782e-006 N2 1.891e-006 1.895e-006 -5.723 -5.722 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -62.096 -62.138 -0.043 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -84.385 -84.428 -0.043 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -73.520 -73.519 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.77 -9.11 -8.34 CaCO3 Calcite -0.63 -9.11 -8.48 CaCO3 CH4(g) -0.06 -2.92 -2.86 CH4 CO2(g) -0.72 -2.19 -1.47 CO2 H2(g) -6.28 -9.43 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.46 -5.72 -3.26 N2 NH3(g) -7.76 -5.99 1.77 NH3 O2(g) -70.63 -73.52 -2.89 O2 Reaction step 7. Using solution 1. Solution after simulation 1. Using gas phase 1. Fixed-pressure gas phase Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. 3.200e-002 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres Gas volume: 4.74e-001 liters Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -0.11 7.777e-001 0.000e+000 1.507e-002 1.507e-002 CO2(g) -0.55 2.823e-001 0.000e+000 5.468e-003 5.468e-003 H2O(g) -1.51 3.089e-002 0.000e+000 5.984e-004 5.984e-004 N2(g) -2.04 9.143e-003 0.000e+000 1.771e-004 1.771e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.754e-002 1.754e-002 Ca 2.502e-003 2.502e-003 N 1.886e-003 1.886e-003 ----------------------------Description of solution---------------------------- pH = 6.156 Charge balance pe = -2.988 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 526 Density (g/cm3) = 0.99749 Activity of water = 1.000 Ionic strength = 9.102e-003 Mass of water (kg) = 9.999e-001 Total alkalinity (eq/kg) = 6.880e-003 Total CO2 (mol/kg) = 1.647e-002 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.110217e+002 Total O = 5.554133e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 7.614e-007 6.978e-007 -6.118 -6.156 -0.038 OH- 1.586e-008 1.434e-008 -7.800 -7.843 -0.044 H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 C(-4) 1.071e-003 CH4 1.071e-003 1.074e-003 -2.970 -2.969 0.001 C(4) 1.647e-002 CO2 9.589e-003 9.610e-003 -2.018 -2.017 0.001 HCO3- 6.738e-003 6.123e-003 -2.171 -2.213 -0.042 CaHCO3+ 1.384e-004 1.258e-004 -3.859 -3.900 -0.042 CaCO3 1.111e-006 1.113e-006 -5.954 -5.953 0.001 CO3-2 6.034e-007 4.115e-007 -6.219 -6.386 -0.166 Ca 2.502e-003 Ca+2 2.363e-003 1.610e-003 -2.627 -2.793 -0.167 CaHCO3+ 1.384e-004 1.258e-004 -3.859 -3.900 -0.042 CaCO3 1.111e-006 1.113e-006 -5.954 -5.953 0.001 CaOH+ 4.226e-010 3.828e-010 -9.374 -9.417 -0.043 H(0) 6.524e-010 H2 3.262e-010 3.269e-010 -9.487 -9.486 0.001 N(-3) 1.876e-003 NH4+ 1.875e-003 1.690e-003 -2.727 -2.772 -0.045 NH3 1.377e-006 1.380e-006 -5.861 -5.860 0.001 N(0) 1.003e-005 N2 5.014e-006 5.025e-006 -5.300 -5.299 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -61.916 -61.960 -0.044 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -84.150 -84.195 -0.044 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -73.410 -73.409 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.84 -9.18 -8.34 CaCO3 Calcite -0.70 -9.18 -8.48 CaCO3 CH4(g) -0.11 -2.97 -2.86 CH4 CO2(g) -0.55 -2.02 -1.47 CO2 H2(g) -6.34 -9.49 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.04 -5.30 -3.26 N2 NH3(g) -7.63 -5.86 1.77 NH3 O2(g) -70.52 -73.41 -2.89 O2 Reaction step 8. Using solution 1. Solution after simulation 1. Using gas phase 1. Fixed-pressure gas phase Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. 6.400e-002 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres Gas volume: 1.14e+000 liters Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -0.17 6.815e-001 0.000e+000 3.172e-002 3.172e-002 CO2(g) -0.43 3.688e-001 0.000e+000 1.717e-002 1.717e-002 H2O(g) -1.51 3.089e-002 0.000e+000 1.438e-003 1.438e-003 N2(g) -1.73 1.876e-002 0.000e+000 8.731e-004 8.731e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles C 2.118e-002 2.118e-002 Ca 2.502e-003 2.502e-003 N 2.734e-003 2.734e-003 ----------------------------Description of solution---------------------------- pH = 6.089 Charge balance pe = -2.899 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 557 Density (g/cm3) = 0.99753 Activity of water = 1.000 Ionic strength = 9.912e-003 Mass of water (kg) = 9.999e-001 Total alkalinity (eq/kg) = 7.718e-003 Total CO2 (mol/kg) = 2.024e-002 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.070e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.110241e+002 Total O = 5.554909e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 8.922e-007 8.152e-007 -6.050 -6.089 -0.039 OH- 1.363e-008 1.227e-008 -7.866 -7.911 -0.046 H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 C(-4) 9.387e-004 CH4 9.387e-004 9.408e-004 -3.027 -3.027 0.001 C(4) 2.024e-002 CO2 1.253e-002 1.256e-002 -1.902 -1.901 0.001 HCO3- 7.562e-003 6.847e-003 -2.121 -2.164 -0.043 CaHCO3+ 1.523e-004 1.379e-004 -3.817 -3.861 -0.043 CaCO3 1.042e-006 1.044e-006 -5.982 -5.981 0.001 CO3-2 5.858e-007 3.939e-007 -6.232 -6.405 -0.172 Ca 2.502e-003 Ca+2 2.349e-003 1.578e-003 -2.629 -2.802 -0.173 CaHCO3+ 1.523e-004 1.379e-004 -3.817 -3.861 -0.043 CaCO3 1.042e-006 1.044e-006 -5.982 -5.981 0.001 CaOH+ 3.559e-010 3.211e-010 -9.449 -9.493 -0.045 H(0) 5.902e-010 H2 2.951e-010 2.958e-010 -9.530 -9.529 0.001 N(-3) 2.713e-003 NH4+ 2.712e-003 2.434e-003 -2.567 -2.614 -0.047 NH3 1.698e-006 1.702e-006 -5.770 -5.769 0.001 N(0) 2.057e-005 N2 1.028e-005 1.031e-005 -4.988 -4.987 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -61.760 -61.807 -0.046 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -83.952 -83.998 -0.046 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -73.323 -73.322 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.87 -9.21 -8.34 CaCO3 Calcite -0.73 -9.21 -8.48 CaCO3 CH4(g) -0.17 -3.03 -2.86 CH4 CO2(g) -0.43 -1.90 -1.47 CO2 H2(g) -6.38 -9.53 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.73 -4.99 -3.26 N2 NH3(g) -7.54 -5.77 1.77 NH3 O2(g) -70.43 -73.32 -2.89 O2 Reaction step 9. Using solution 1. Solution after simulation 1. Using gas phase 1. Fixed-pressure gas phase Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. 1.250e-001 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres Gas volume: 2.52e+000 liters Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -0.21 6.175e-001 0.000e+000 6.373e-002 6.373e-002 CO2(g) -0.37 4.249e-001 0.000e+000 4.385e-002 4.385e-002 H2O(g) -1.51 3.089e-002 0.000e+000 3.188e-003 3.188e-003 N2(g) -1.57 2.669e-002 0.000e+000 2.754e-003 2.754e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 2.350e-002 2.350e-002 Ca 2.502e-003 2.502e-003 N 3.242e-003 3.242e-003 ----------------------------Description of solution---------------------------- pH = 6.054 Charge balance pe = -2.851 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 576 Density (g/cm3) = 0.99755 Activity of water = 1.000 Ionic strength = 1.040e-002 Mass of water (kg) = 9.999e-001 Total alkalinity (eq/kg) = 8.218e-003 Total CO2 (mol/kg) = 2.265e-002 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.331e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.110274e+002 Total O = 5.555497e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 9.687e-007 8.836e-007 -6.014 -6.054 -0.040 OH- 1.260e-008 1.132e-008 -7.900 -7.946 -0.046 H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 C(-4) 8.504e-004 CH4 8.504e-004 8.524e-004 -3.070 -3.069 0.001 C(4) 2.265e-002 CO2 1.443e-002 1.447e-002 -1.841 -1.840 0.001 HCO3- 8.053e-003 7.278e-003 -2.094 -2.138 -0.044 CaHCO3+ 1.603e-004 1.449e-004 -3.795 -3.839 -0.044 CaCO3 1.010e-006 1.012e-006 -5.996 -5.995 0.001 CO3-2 5.791e-007 3.862e-007 -6.237 -6.413 -0.176 Ca 2.502e-003 Ca+2 2.341e-003 1.560e-003 -2.631 -2.807 -0.176 CaHCO3+ 1.603e-004 1.449e-004 -3.795 -3.839 -0.044 CaCO3 1.010e-006 1.012e-006 -5.996 -5.995 0.001 CaOH+ 3.252e-010 2.929e-010 -9.488 -9.533 -0.046 H(0) 5.558e-010 H2 2.779e-010 2.785e-010 -9.556 -9.555 0.001 N(-3) 3.213e-003 NH4+ 3.211e-003 2.876e-003 -2.493 -2.541 -0.048 NH3 1.850e-006 1.855e-006 -5.733 -5.732 0.001 N(0) 2.926e-005 N2 1.463e-005 1.467e-005 -4.835 -4.834 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -61.679 -61.726 -0.047 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -83.844 -83.891 -0.047 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -73.271 -73.270 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.88 -9.22 -8.34 CaCO3 Calcite -0.74 -9.22 -8.48 CaCO3 CH4(g) -0.21 -3.07 -2.86 CH4 CO2(g) -0.37 -1.84 -1.47 CO2 H2(g) -6.41 -9.56 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.57 -4.83 -3.26 N2 NH3(g) -7.50 -5.73 1.77 NH3 O2(g) -70.38 -73.27 -2.89 O2 Reaction step 10. Using solution 1. Solution after simulation 1. Using gas phase 1. Fixed-pressure gas phase Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. 2.500e-001 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres Gas volume: 5.45e+000 liters Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -0.24 5.809e-001 0.000e+000 1.295e-001 1.295e-001 CO2(g) -0.34 4.569e-001 0.000e+000 1.018e-001 1.018e-001 H2O(g) -1.51 3.089e-002 0.000e+000 6.884e-003 6.884e-003 N2(g) -1.50 3.141e-002 0.000e+000 7.000e-003 7.000e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 2.478e-002 2.478e-002 Ca 2.502e-003 2.502e-003 N 3.500e-003 3.500e-003 ----------------------------Description of solution---------------------------- pH = 6.035 Charge balance pe = -2.825 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 586 Density (g/cm3) = 0.99756 Activity of water = 0.999 Ionic strength = 1.064e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 8.470e-003 Total CO2 (mol/kg) = 2.398e-002 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.006e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.110333e+002 Total O = 5.556032e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.012e-006 9.226e-007 -5.995 -6.035 -0.040 OH- 1.208e-008 1.085e-008 -7.918 -7.965 -0.047 H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 C(-4) 7.998e-004 CH4 7.998e-004 8.018e-004 -3.097 -3.096 0.001 C(4) 2.398e-002 CO2 1.552e-002 1.555e-002 -1.809 -1.808 0.001 HCO3- 8.301e-003 7.494e-003 -2.081 -2.125 -0.044 CaHCO3+ 1.643e-004 1.483e-004 -3.784 -3.829 -0.044 CaCO3 9.903e-007 9.927e-007 -6.004 -6.003 0.001 CO3-2 5.735e-007 3.810e-007 -6.241 -6.419 -0.178 Ca 2.502e-003 Ca+2 2.337e-003 1.551e-003 -2.631 -2.809 -0.178 CaHCO3+ 1.643e-004 1.483e-004 -3.784 -3.829 -0.044 CaCO3 9.903e-007 9.927e-007 -6.004 -6.003 0.001 CaOH+ 3.101e-010 2.789e-010 -9.509 -9.555 -0.046 H(0) 5.375e-010 H2 2.687e-010 2.694e-010 -9.571 -9.570 0.001 N(-3) 3.465e-003 NH4+ 3.464e-003 3.098e-003 -2.460 -2.509 -0.048 NH3 1.909e-006 1.914e-006 -5.719 -5.718 0.001 N(0) 3.443e-005 N2 1.722e-005 1.726e-005 -4.764 -4.763 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -61.640 -61.688 -0.048 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -83.790 -83.838 -0.048 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -73.242 -73.241 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.89 -9.23 -8.34 CaCO3 Calcite -0.75 -9.23 -8.48 CaCO3 CH4(g) -0.24 -3.10 -2.86 CH4 CO2(g) -0.34 -1.81 -1.47 CO2 H2(g) -6.42 -9.57 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.50 -4.76 -3.26 N2 NH3(g) -7.49 -5.72 1.77 NH3 O2(g) -70.35 -73.24 -2.89 O2 Reaction step 11. Using solution 1. Solution after simulation 1. Using gas phase 1. Fixed-pressure gas phase Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. 5.000e-001 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres Gas volume: 1.14e+001 liters Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -0.25 5.622e-001 0.000e+000 2.610e-001 2.610e-001 CO2(g) -0.33 4.731e-001 0.000e+000 2.196e-001 2.196e-001 H2O(g) -1.51 3.089e-002 0.000e+000 1.434e-002 1.434e-002 N2(g) -1.47 3.380e-002 0.000e+000 1.569e-002 1.569e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 2.543e-002 2.543e-002 Ca 2.502e-003 2.502e-003 N 3.620e-003 3.620e-003 ----------------------------Description of solution---------------------------- pH = 6.026 Charge balance pe = -2.812 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 590 Density (g/cm3) = 0.99757 Activity of water = 0.999 Ionic strength = 1.075e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 8.587e-003 Total CO2 (mol/kg) = 2.465e-002 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.154e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.110447e+002 Total O = 5.556725e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.035e-006 9.427e-007 -5.985 -6.026 -0.040 OH- 1.183e-008 1.061e-008 -7.927 -7.974 -0.047 H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 C(-4) 7.742e-004 CH4 7.742e-004 7.761e-004 -3.111 -3.110 0.001 C(4) 2.465e-002 CO2 1.607e-002 1.611e-002 -1.794 -1.793 0.001 HCO3- 8.417e-003 7.595e-003 -2.075 -2.119 -0.045 CaHCO3+ 1.661e-004 1.499e-004 -3.780 -3.824 -0.045 CaCO3 9.795e-007 9.819e-007 -6.009 -6.008 0.001 CO3-2 5.698e-007 3.778e-007 -6.244 -6.423 -0.178 Ca 2.502e-003 Ca+2 2.335e-003 1.547e-003 -2.632 -2.811 -0.179 CaHCO3+ 1.661e-004 1.499e-004 -3.780 -3.824 -0.045 CaCO3 9.795e-007 9.819e-007 -6.009 -6.008 0.001 CaOH+ 3.028e-010 2.722e-010 -9.519 -9.565 -0.046 H(0) 5.284e-010 H2 2.642e-010 2.649e-010 -9.578 -9.577 0.001 N(-3) 3.583e-003 NH4+ 3.581e-003 3.202e-003 -2.446 -2.495 -0.049 NH3 1.931e-006 1.935e-006 -5.714 -5.713 0.001 N(0) 3.705e-005 N2 1.853e-005 1.857e-005 -4.732 -4.731 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -61.622 -61.670 -0.048 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -83.765 -83.813 -0.048 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -73.228 -73.227 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.90 -9.23 -8.34 CaCO3 Calcite -0.75 -9.23 -8.48 CaCO3 CH4(g) -0.25 -3.11 -2.86 CH4 CO2(g) -0.33 -1.79 -1.47 CO2 H2(g) -6.43 -9.58 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.47 -4.73 -3.26 N2 NH3(g) -7.48 -5.71 1.77 NH3 O2(g) -70.33 -73.23 -2.89 O2 Reaction step 12. Using solution 1. Solution after simulation 1. Using gas phase 1. Fixed-pressure gas phase Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 2. 1.000e+000 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres Gas volume: 2.32e+001 liters Molar volume: 2.22e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -0.26 5.529e-001 0.000e+000 5.241e-001 5.241e-001 CO2(g) -0.32 4.812e-001 0.000e+000 4.562e-001 4.562e-001 H2O(g) -1.51 3.089e-002 0.000e+000 2.928e-002 2.928e-002 N2(g) -1.46 3.498e-002 0.000e+000 3.316e-002 3.316e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 2.574e-002 2.575e-002 Ca 2.501e-003 2.502e-003 N 3.678e-003 3.679e-003 ----------------------------Description of solution---------------------------- pH = 6.021 Charge balance pe = -2.806 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 592 Density (g/cm3) = 0.99757 Activity of water = 0.999 Ionic strength = 1.081e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 8.642e-003 Total CO2 (mol/kg) = 2.498e-002 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.110674e+002 Total O = 5.557919e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.046e-006 9.530e-007 -5.980 -6.021 -0.041 OH- 1.171e-008 1.050e-008 -7.932 -7.979 -0.047 H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 C(-4) 7.613e-004 CH4 7.613e-004 7.632e-004 -3.118 -3.117 0.001 C(4) 2.498e-002 CO2 1.634e-002 1.638e-002 -1.787 -1.786 0.001 HCO3- 8.471e-003 7.643e-003 -2.072 -2.117 -0.045 CaHCO3+ 1.670e-004 1.506e-004 -3.777 -3.822 -0.045 CaCO3 9.737e-007 9.761e-007 -6.012 -6.011 0.001 CO3-2 5.677e-007 3.761e-007 -6.246 -6.425 -0.179 Ca 2.501e-003 Ca+2 2.333e-003 1.545e-003 -2.632 -2.811 -0.179 CaHCO3+ 1.670e-004 1.506e-004 -3.777 -3.822 -0.045 CaCO3 9.737e-007 9.761e-007 -6.012 -6.011 0.001 CaOH+ 2.991e-010 2.689e-010 -9.524 -9.570 -0.046 H(0) 5.240e-010 H2 2.620e-010 2.626e-010 -9.582 -9.581 0.001 N(-3) 3.640e-003 NH4+ 3.638e-003 3.251e-003 -2.439 -2.488 -0.049 NH3 1.939e-006 1.944e-006 -5.712 -5.711 0.001 N(0) 3.835e-005 N2 1.918e-005 1.922e-005 -4.717 -4.716 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -61.614 -61.662 -0.048 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -83.753 -83.801 -0.048 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -73.220 -73.219 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.90 -9.24 -8.34 CaCO3 Calcite -0.76 -9.24 -8.48 CaCO3 CH4(g) -0.26 -3.12 -2.86 CH4 CO2(g) -0.32 -1.79 -1.47 CO2 H2(g) -6.43 -9.58 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.46 -4.72 -3.26 N2 NH3(g) -7.48 -5.71 1.77 NH3 O2(g) -70.33 -73.22 -2.89 O2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 3. ------------------------------------ USE solution 1 USE reaction 1 GAS_PHASE 1 Fixed volume gas phase fixed_volume volume 23.19 CO2(g) 0.0 CH4(g) 0.0 N2(g) 0.0 H2O(g) 0.0 equilibrate 1 USER_GRAPH -headings Fixed_Volume: CH4 CO2 N2 H2O -start 10 mM_OM = RXN * 1e3 20 PLOT_XY -10, -10, line_width = 0, symbol_size = 0 30 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = Circle 40 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = Circle 50 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = Circle 60 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = Circle, symbol_size = 5 -end USER_GRAPH 2 -headings Fixed_V:...Pressure Fixed_V:...Volume -start 10 mM_OM = RXN * 1e3 20 tot_p = 10^SI("CH4(g)") + 10^SI("CO2(g)") + 10^SI("N2(g)") + 10^SI("H2O(g)") 30 PLOT_XY mM_OM, LOG10(tot_p), color = Magenta, symbol = Circle 40 PLOT_XY mM_OM, 23.19, color = Cyan, line_width = 1 symbol = Circle, y_axis = 2 -end END -------------------------------------------------------- Beginning of initial gas_phase-composition calculations. -------------------------------------------------------- Gas_Phase 1. Fixed volume gas phase -----------------------------------Gas phase----------------------------------- Total pressure: 0.06 atmospheres Gas volume: 2.32e+001 liters Molar volume: 3.91e+002 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -99.99 0.000e+000 0.000e+000 0.000e+000 0.000e+000 CO2(g) -1.50 3.162e-002 2.997e-002 2.997e-002 0.000e+000 H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 0.000e+000 N2(g) -99.99 0.000e+000 0.000e+000 0.000e+000 0.000e+000 ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Solution after simulation 1. Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 1.000e-003 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 0.06 atmospheres Gas volume: 2.32e+001 liters Molar volume: 3.85e+002 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -3.26 5.533e-004 0.000e+000 5.245e-004 5.245e-004 CO2(g) -1.49 3.210e-002 2.997e-002 3.043e-002 4.556e-004 H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -1.127e-008 N2(g) -4.45 3.548e-005 0.000e+000 3.363e-005 3.363e-005 -----------------------------Solution composition------------------------------ Elements Molality Moles C 6.091e-003 6.090e-003 Ca 2.502e-003 2.502e-003 N 2.734e-006 2.733e-006 ----------------------------Description of solution---------------------------- pH = 6.964 Charge balance pe = -3.521 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 455 Density (g/cm3) = 0.99737 Activity of water = 1.000 Ionic strength = 7.285e-003 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 5.007e-003 Total CO2 (mol/kg) = 6.090e-003 Temperature (deg C) = 25.00 Pressure (atm) = 0.06 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110125e+002 Total O = 5.552095e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.176e-007 1.085e-007 -6.930 -6.964 -0.035 OH- 1.010e-007 9.223e-008 -6.996 -7.035 -0.040 H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 C(-4) 7.625e-007 CH4 7.625e-007 7.638e-007 -6.118 -6.117 0.001 C(4) 6.090e-003 HCO3- 4.885e-003 4.479e-003 -2.311 -2.349 -0.038 CO2 1.091e-003 1.093e-003 -2.962 -2.961 0.001 CaHCO3+ 1.052e-004 9.645e-005 -3.978 -4.016 -0.038 CaCO3 5.478e-006 5.488e-006 -5.261 -5.261 0.001 CO3-2 2.740e-006 1.935e-006 -5.562 -5.713 -0.151 Ca 2.502e-003 Ca+2 2.391e-003 1.688e-003 -2.621 -2.773 -0.151 CaHCO3+ 1.052e-004 9.645e-005 -3.978 -4.016 -0.038 CaCO3 5.478e-006 5.488e-006 -5.261 -5.261 0.001 CaOH+ 2.823e-009 2.581e-009 -8.549 -8.588 -0.039 H(0) 1.836e-010 H2 9.178e-011 9.194e-011 -10.037 -10.037 0.001 N(-3) 2.695e-006 NH4+ 2.682e-006 2.442e-006 -5.572 -5.612 -0.041 NH3 1.280e-008 1.282e-008 -7.893 -7.892 0.001 N(0) 3.893e-008 N2 1.947e-008 1.950e-008 -7.711 -7.710 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -61.491 -61.531 -0.040 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -83.174 -83.214 -0.040 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -72.308 -72.307 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 0 atm) Aragonite -0.15 -8.49 -8.34 CaCO3 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -3.26 -6.12 -2.86 CH4 CO2(g) -1.49 -2.96 -1.47 CO2 H2(g) -6.89 -10.04 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -4.45 -7.71 -3.26 N2 NH3(g) -9.66 -7.89 1.77 NH3 O2(g) -69.41 -72.31 -2.89 O2 Reaction step 2. Using solution 1. Solution after simulation 1. Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 2.000e-003 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 0.06 atmospheres Gas volume: 2.32e+001 liters Molar volume: 3.78e+002 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -2.96 1.107e-003 0.000e+000 1.049e-003 1.049e-003 CO2(g) -1.49 3.258e-002 2.997e-002 3.088e-002 9.115e-004 H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -2.215e-008 N2(g) -4.15 7.118e-005 0.000e+000 6.746e-005 6.746e-005 -----------------------------Solution composition------------------------------ Elements Molality Moles C 6.110e-003 6.110e-003 Ca 2.502e-003 2.502e-003 N 5.071e-006 5.071e-006 ----------------------------Description of solution---------------------------- pH = 6.958 Charge balance pe = -3.552 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 455 Density (g/cm3) = 0.99737 Activity of water = 1.000 Ionic strength = 7.288e-003 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 5.009e-003 Total CO2 (mol/kg) = 6.109e-003 Temperature (deg C) = 25.00 Pressure (atm) = 0.06 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110127e+002 Total O = 5.552104e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.193e-007 1.101e-007 -6.923 -6.958 -0.035 OH- 9.959e-008 9.091e-008 -7.002 -7.041 -0.040 H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 C(-4) 1.525e-006 CH4 1.525e-006 1.528e-006 -5.817 -5.816 0.001 C(4) 6.109e-003 HCO3- 4.888e-003 4.481e-003 -2.311 -2.349 -0.038 CO2 1.107e-003 1.109e-003 -2.956 -2.955 0.001 CaHCO3+ 1.053e-004 9.649e-005 -3.978 -4.016 -0.038 CaCO3 5.403e-006 5.412e-006 -5.267 -5.267 0.001 CO3-2 2.702e-006 1.909e-006 -5.568 -5.719 -0.151 Ca 2.502e-003 Ca+2 2.391e-003 1.688e-003 -2.621 -2.773 -0.151 CaHCO3+ 1.053e-004 9.649e-005 -3.978 -4.016 -0.038 CaCO3 5.403e-006 5.412e-006 -5.267 -5.267 0.001 CaOH+ 2.782e-009 2.544e-009 -8.556 -8.595 -0.039 H(0) 2.175e-010 H2 1.087e-010 1.089e-010 -9.964 -9.963 0.001 N(-3) 4.993e-006 NH4+ 4.970e-006 4.526e-006 -5.304 -5.344 -0.041 NH3 2.339e-008 2.342e-008 -7.631 -7.630 0.001 N(0) 7.810e-008 N2 3.905e-008 3.911e-008 -7.408 -7.408 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -61.456 -61.496 -0.040 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -83.214 -83.254 -0.040 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -72.455 -72.454 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 0 atm) Aragonite -0.16 -8.49 -8.34 CaCO3 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -2.96 -5.82 -2.86 CH4 CO2(g) -1.49 -2.95 -1.47 CO2 H2(g) -6.81 -9.96 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -4.15 -7.41 -3.26 N2 NH3(g) -9.40 -7.63 1.77 NH3 O2(g) -69.56 -72.45 -2.89 O2 Reaction step 3. Using solution 1. Solution after simulation 1. Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 3.000e-003 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 0.07 atmospheres Gas volume: 2.32e+001 liters Molar volume: 3.72e+002 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -2.78 1.660e-003 0.000e+000 1.574e-003 1.574e-003 CO2(g) -1.48 3.307e-002 2.997e-002 3.134e-002 1.367e-003 H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -3.293e-008 N2(g) -3.97 1.069e-004 0.000e+000 1.013e-004 1.013e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles C 6.130e-003 6.129e-003 Ca 2.502e-003 2.502e-003 N 7.304e-006 7.304e-006 ----------------------------Description of solution---------------------------- pH = 6.952 Charge balance pe = -3.567 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 455 Density (g/cm3) = 0.99737 Activity of water = 1.000 Ionic strength = 7.290e-003 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 5.011e-003 Total CO2 (mol/kg) = 6.127e-003 Temperature (deg C) = 25.00 Pressure (atm) = 0.06 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110128e+002 Total O = 5.552113e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.210e-007 1.117e-007 -6.917 -6.952 -0.035 OH- 9.819e-008 8.963e-008 -7.008 -7.048 -0.040 H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 C(-4) 2.288e-006 CH4 2.288e-006 2.292e-006 -5.641 -5.640 0.001 C(4) 6.127e-003 HCO3- 4.890e-003 4.483e-003 -2.311 -2.348 -0.038 CO2 1.124e-003 1.126e-003 -2.949 -2.949 0.001 CaHCO3+ 1.053e-004 9.653e-005 -3.978 -4.015 -0.038 CaCO3 5.329e-006 5.338e-006 -5.273 -5.273 0.001 CO3-2 2.666e-006 1.883e-006 -5.574 -5.725 -0.151 Ca 2.502e-003 Ca+2 2.392e-003 1.688e-003 -2.621 -2.773 -0.151 CaHCO3+ 1.053e-004 9.653e-005 -3.978 -4.015 -0.038 CaCO3 5.329e-006 5.338e-006 -5.273 -5.273 0.001 CaOH+ 2.743e-009 2.508e-009 -8.562 -8.601 -0.039 H(0) 2.398e-010 H2 1.199e-010 1.201e-010 -9.921 -9.920 0.001 N(-3) 7.187e-006 NH4+ 7.153e-006 6.514e-006 -5.145 -5.186 -0.041 NH3 3.319e-008 3.324e-008 -7.479 -7.478 0.001 N(0) 1.173e-007 N2 5.866e-008 5.876e-008 -7.232 -7.231 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -61.438 -61.478 -0.040 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -83.237 -83.278 -0.040 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -72.540 -72.539 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 0 atm) Aragonite -0.16 -8.50 -8.34 CaCO3 Calcite -0.02 -8.50 -8.48 CaCO3 CH4(g) -2.78 -5.64 -2.86 CH4 CO2(g) -1.48 -2.95 -1.47 CO2 H2(g) -6.77 -9.92 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.97 -7.23 -3.26 N2 NH3(g) -9.25 -7.48 1.77 NH3 O2(g) -69.65 -72.54 -2.89 O2 Reaction step 4. Using solution 1. Solution after simulation 1. Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 4.000e-003 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 0.07 atmospheres Gas volume: 2.32e+001 liters Molar volume: 3.66e+002 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -2.65 2.214e-003 0.000e+000 2.098e-003 2.098e-003 CO2(g) -1.47 3.355e-002 2.997e-002 3.180e-002 1.823e-003 H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -4.365e-008 N2(g) -3.85 1.427e-004 0.000e+000 1.353e-004 1.353e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles C 6.149e-003 6.149e-003 Ca 2.502e-003 2.502e-003 N 9.484e-006 9.483e-006 ----------------------------Description of solution---------------------------- pH = 6.946 Charge balance pe = -3.576 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 455 Density (g/cm3) = 0.99737 Activity of water = 1.000 Ionic strength = 7.292e-003 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 5.014e-003 Total CO2 (mol/kg) = 6.146e-003 Temperature (deg C) = 25.00 Pressure (atm) = 0.06 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110129e+002 Total O = 5.552121e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.227e-007 1.132e-007 -6.911 -6.946 -0.035 OH- 9.683e-008 8.839e-008 -7.014 -7.054 -0.040 H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 C(-4) 3.051e-006 CH4 3.051e-006 3.056e-006 -5.516 -5.515 0.001 C(4) 6.146e-003 HCO3- 4.892e-003 4.485e-003 -2.310 -2.348 -0.038 CO2 1.140e-003 1.142e-003 -2.943 -2.942 0.001 CaHCO3+ 1.053e-004 9.657e-005 -3.977 -4.015 -0.038 CaCO3 5.257e-006 5.266e-006 -5.279 -5.279 0.001 CO3-2 2.630e-006 1.857e-006 -5.580 -5.731 -0.151 Ca 2.502e-003 Ca+2 2.392e-003 1.688e-003 -2.621 -2.773 -0.151 CaHCO3+ 1.053e-004 9.657e-005 -3.977 -4.015 -0.038 CaCO3 5.257e-006 5.266e-006 -5.279 -5.279 0.001 CaOH+ 2.705e-009 2.473e-009 -8.568 -8.607 -0.039 H(0) 2.568e-010 H2 1.284e-010 1.286e-010 -9.891 -9.891 0.001 N(-3) 9.327e-006 NH4+ 9.285e-006 8.455e-006 -5.032 -5.073 -0.041 NH3 4.248e-008 4.255e-008 -7.372 -7.371 0.001 N(0) 1.566e-007 N2 7.829e-008 7.842e-008 -7.106 -7.106 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -61.426 -61.466 -0.040 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -83.255 -83.295 -0.040 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -72.599 -72.599 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 0 atm) Aragonite -0.17 -8.50 -8.34 CaCO3 Calcite -0.02 -8.50 -8.48 CaCO3 CH4(g) -2.65 -5.51 -2.86 CH4 CO2(g) -1.47 -2.94 -1.47 CO2 H2(g) -6.74 -9.89 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.85 -7.11 -3.26 N2 NH3(g) -9.14 -7.37 1.77 NH3 O2(g) -69.71 -72.60 -2.89 O2 Reaction step 5. Using solution 1. Solution after simulation 1. Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 8.000e-003 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 0.07 atmospheres Gas volume: 2.32e+001 liters Molar volume: 3.44e+002 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -2.35 4.428e-003 0.000e+000 4.197e-003 4.197e-003 CO2(g) -1.45 3.547e-002 2.997e-002 3.362e-002 3.647e-003 H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -8.633e-008 N2(g) -3.54 2.859e-004 0.000e+000 2.710e-004 2.710e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles C 6.226e-003 6.226e-003 Ca 2.502e-003 2.502e-003 N 1.801e-005 1.801e-005 ----------------------------Description of solution---------------------------- pH = 6.923 Charge balance pe = -3.587 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 456 Density (g/cm3) = 0.99738 Activity of water = 1.000 Ionic strength = 7.301e-003 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 5.022e-003 Total CO2 (mol/kg) = 6.220e-003 Temperature (deg C) = 25.00 Pressure (atm) = 0.06 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110133e+002 Total O = 5.552157e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.295e-007 1.195e-007 -6.888 -6.923 -0.035 OH- 9.174e-008 8.374e-008 -7.037 -7.077 -0.040 H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 C(-4) 6.102e-006 CH4 6.102e-006 6.113e-006 -5.214 -5.214 0.001 C(4) 6.220e-003 HCO3- 4.901e-003 4.493e-003 -2.310 -2.347 -0.038 CO2 1.206e-003 1.208e-003 -2.919 -2.918 0.001 CaHCO3+ 1.055e-004 9.673e-005 -3.977 -4.014 -0.038 CaCO3 4.989e-006 4.997e-006 -5.302 -5.301 0.001 CO3-2 2.497e-006 1.763e-006 -5.603 -5.754 -0.151 Ca 2.502e-003 Ca+2 2.392e-003 1.687e-003 -2.621 -2.773 -0.151 CaHCO3+ 1.055e-004 9.673e-005 -3.977 -4.014 -0.038 CaCO3 4.989e-006 4.997e-006 -5.302 -5.301 0.001 CaOH+ 2.563e-009 2.343e-009 -8.591 -8.630 -0.039 H(0) 3.011e-010 H2 1.506e-010 1.508e-010 -9.822 -9.822 0.001 N(-3) 1.769e-005 NH4+ 1.762e-005 1.604e-005 -4.754 -4.795 -0.041 NH3 7.636e-008 7.649e-008 -7.117 -7.116 0.001 N(0) 3.137e-007 N2 1.569e-007 1.571e-007 -6.805 -6.804 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -61.402 -61.442 -0.040 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -83.301 -83.341 -0.040 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -72.738 -72.737 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 0 atm) Aragonite -0.19 -8.53 -8.34 CaCO3 Calcite -0.05 -8.53 -8.48 CaCO3 CH4(g) -2.35 -5.21 -2.86 CH4 CO2(g) -1.45 -2.92 -1.47 CO2 H2(g) -6.67 -9.82 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.54 -6.80 -3.26 N2 NH3(g) -8.89 -7.12 1.77 NH3 O2(g) -69.84 -72.74 -2.89 O2 Reaction step 6. Using solution 1. Solution after simulation 1. Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 1.600e-002 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 0.08 atmospheres Gas volume: 2.32e+001 liters Molar volume: 3.07e+002 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -2.05 8.857e-003 0.000e+000 8.395e-003 8.395e-003 CO2(g) -1.41 3.932e-002 2.997e-002 3.727e-002 7.295e-003 H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -1.717e-007 N2(g) -3.24 5.723e-004 0.000e+000 5.424e-004 5.424e-004 -----------------------------Solution composition------------------------------ Elements Molality Moles C 6.380e-003 6.380e-003 Ca 2.502e-003 2.502e-003 N 3.512e-005 3.512e-005 ----------------------------Description of solution---------------------------- pH = 6.879 Charge balance pe = -3.576 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 456 Density (g/cm3) = 0.99738 Activity of water = 1.000 Ionic strength = 7.318e-003 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 5.039e-003 Total CO2 (mol/kg) = 6.368e-003 Temperature (deg C) = 25.00 Pressure (atm) = 0.08 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110142e+002 Total O = 5.552227e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.430e-007 1.320e-007 -6.845 -6.879 -0.035 OH- 8.306e-008 7.581e-008 -7.081 -7.120 -0.040 H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 C(-4) 1.221e-005 CH4 1.221e-005 1.223e-005 -4.913 -4.913 0.001 C(4) 6.368e-003 HCO3- 4.919e-003 4.509e-003 -2.308 -2.346 -0.038 CO2 1.336e-003 1.339e-003 -2.874 -2.873 0.001 CaHCO3+ 1.059e-004 9.704e-005 -3.975 -4.013 -0.038 CaCO3 4.531e-006 4.539e-006 -5.344 -5.343 0.001 CO3-2 2.269e-006 1.602e-006 -5.644 -5.795 -0.151 Ca 2.502e-003 Ca+2 2.392e-003 1.687e-003 -2.621 -2.773 -0.152 CaHCO3+ 1.059e-004 9.704e-005 -3.975 -4.013 -0.038 CaCO3 4.531e-006 4.539e-006 -5.344 -5.343 0.001 CaOH+ 2.319e-009 2.120e-009 -8.635 -8.674 -0.039 H(0) 3.490e-010 H2 1.745e-010 1.748e-010 -9.758 -9.757 0.001 N(-3) 3.449e-005 NH4+ 3.436e-005 3.128e-005 -4.464 -4.505 -0.041 NH3 1.348e-007 1.350e-007 -6.870 -6.870 0.001 N(0) 6.279e-007 N2 3.140e-007 3.145e-007 -6.503 -6.502 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -61.391 -61.431 -0.040 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -83.353 -83.393 -0.040 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -72.866 -72.865 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 0 atm) Aragonite -0.23 -8.57 -8.34 CaCO3 Calcite -0.09 -8.57 -8.48 CaCO3 CH4(g) -2.05 -4.91 -2.86 CH4 CO2(g) -1.41 -2.87 -1.47 CO2 H2(g) -6.61 -9.76 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -3.24 -6.50 -3.26 N2 NH3(g) -8.64 -6.87 1.77 NH3 O2(g) -69.97 -72.87 -2.89 O2 Reaction step 7. Using solution 1. Solution after simulation 1. Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 3.200e-002 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 0.10 atmospheres Gas volume: 2.32e+001 liters Molar volume: 2.53e+002 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -1.75 1.771e-002 0.000e+000 1.679e-002 1.679e-002 CO2(g) -1.33 4.702e-002 2.997e-002 4.456e-002 1.459e-002 H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -3.441e-007 N2(g) -2.94 1.144e-003 0.000e+000 1.084e-003 1.084e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 6.691e-003 6.691e-003 Ca 2.502e-003 2.502e-003 N 7.143e-005 7.143e-005 ----------------------------Description of solution---------------------------- pH = 6.805 Charge balance pe = -3.529 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 458 Density (g/cm3) = 0.99738 Activity of water = 1.000 Ionic strength = 7.354e-003 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 5.074e-003 Total CO2 (mol/kg) = 6.666e-003 Temperature (deg C) = 25.00 Pressure (atm) = 0.10 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110160e+002 Total O = 5.552368e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.698e-007 1.567e-007 -6.770 -6.805 -0.035 OH- 6.999e-008 6.386e-008 -7.155 -7.195 -0.040 H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 C(-4) 2.441e-005 CH4 2.441e-005 2.445e-005 -4.612 -4.612 0.001 C(4) 6.666e-003 HCO3- 4.956e-003 4.542e-003 -2.305 -2.343 -0.038 CO2 1.598e-003 1.601e-003 -2.796 -2.796 0.001 CaHCO3+ 1.066e-004 9.768e-005 -3.972 -4.010 -0.038 CaCO3 3.842e-006 3.848e-006 -5.415 -5.415 0.001 CO3-2 1.927e-006 1.359e-006 -5.715 -5.867 -0.152 Ca 2.502e-003 Ca+2 2.392e-003 1.686e-003 -2.621 -2.773 -0.152 CaHCO3+ 1.066e-004 9.768e-005 -3.972 -4.010 -0.038 CaCO3 3.842e-006 3.848e-006 -5.415 -5.415 0.001 CaOH+ 1.953e-009 1.785e-009 -8.709 -8.748 -0.039 H(0) 3.969e-010 H2 1.985e-010 1.988e-010 -9.702 -9.702 0.001 N(-3) 7.017e-005 NH4+ 6.994e-005 6.367e-005 -4.155 -4.196 -0.041 NH3 2.311e-007 2.315e-007 -6.636 -6.635 0.001 N(0) 1.255e-006 N2 6.276e-007 6.286e-007 -6.202 -6.202 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -61.398 -61.439 -0.040 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -83.417 -83.457 -0.040 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -72.978 -72.977 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 0 atm) Aragonite -0.30 -8.64 -8.34 CaCO3 Calcite -0.16 -8.64 -8.48 CaCO3 CH4(g) -1.75 -4.61 -2.86 CH4 CO2(g) -1.33 -2.80 -1.47 CO2 H2(g) -6.55 -9.70 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.94 -6.20 -3.26 N2 NH3(g) -8.41 -6.64 1.77 NH3 O2(g) -70.08 -72.98 -2.89 O2 Reaction step 8. Using solution 1. Solution after simulation 1. Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 6.400e-002 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 0.13 atmospheres Gas volume: 2.32e+001 liters Molar volume: 1.87e+002 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -1.45 3.542e-002 0.000e+000 3.357e-002 3.357e-002 CO2(g) -1.20 6.240e-002 2.997e-002 5.915e-002 2.918e-002 H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -6.976e-007 N2(g) -2.64 2.282e-003 0.000e+000 2.163e-003 2.163e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 7.320e-003 7.320e-003 Ca 2.502e-003 2.502e-003 N 1.535e-004 1.535e-004 ----------------------------Description of solution---------------------------- pH = 6.689 Charge balance pe = -3.435 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 461 Density (g/cm3) = 0.99738 Activity of water = 1.000 Ionic strength = 7.433e-003 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 5.155e-003 Total CO2 (mol/kg) = 7.271e-003 Temperature (deg C) = 25.00 Pressure (atm) = 0.13 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 Total H = 1.110196e+002 Total O = 5.552651e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 2.219e-007 2.047e-007 -6.654 -6.689 -0.035 OH- 5.360e-008 4.889e-008 -7.271 -7.311 -0.040 H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 C(-4) 4.881e-005 CH4 4.881e-005 4.890e-005 -4.311 -4.311 0.001 C(4) 7.271e-003 HCO3- 5.038e-003 4.615e-003 -2.298 -2.336 -0.038 CO2 2.121e-003 2.125e-003 -2.673 -2.673 0.001 CaHCO3+ 1.081e-004 9.905e-005 -3.966 -4.004 -0.038 CaCO3 2.982e-006 2.987e-006 -5.525 -5.525 0.001 CO3-2 1.501e-006 1.057e-006 -5.824 -5.976 -0.152 Ca 2.502e-003 Ca+2 2.391e-003 1.682e-003 -2.621 -2.774 -0.153 CaHCO3+ 1.081e-004 9.905e-005 -3.966 -4.004 -0.038 CaCO3 2.982e-006 2.987e-006 -5.525 -5.525 0.001 CaOH+ 1.493e-009 1.364e-009 -8.826 -8.865 -0.039 H(0) 4.397e-010 H2 2.199e-010 2.202e-010 -9.658 -9.657 0.001 N(-3) 1.509e-004 NH4+ 1.506e-004 1.370e-004 -3.822 -3.863 -0.041 NH3 3.807e-007 3.813e-007 -6.419 -6.419 0.001 N(0) 2.504e-006 N2 1.252e-006 1.254e-006 -5.902 -5.902 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -61.431 -61.471 -0.040 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -83.494 -83.534 -0.040 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -73.067 -73.066 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 0 atm) Aragonite -0.41 -8.75 -8.34 CaCO3 Calcite -0.27 -8.75 -8.48 CaCO3 CH4(g) -1.45 -4.31 -2.86 CH4 CO2(g) -1.20 -2.67 -1.47 CO2 H2(g) -6.51 -9.66 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.64 -5.90 -3.26 N2 NH3(g) -8.19 -6.42 1.77 NH3 O2(g) -70.17 -73.07 -2.89 O2 Reaction step 9. Using solution 1. Solution after simulation 1. Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 1.250e-001 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 0.20 atmospheres Gas volume: 2.32e+001 liters Molar volume: 1.25e+002 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -1.16 6.917e-002 0.000e+000 6.556e-002 6.556e-002 CO2(g) -1.04 9.172e-002 2.997e-002 8.694e-002 5.696e-002 H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -1.398e-006 N2(g) -2.35 4.438e-003 0.000e+000 4.206e-003 4.206e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 8.545e-003 8.546e-003 Ca 2.502e-003 2.502e-003 N 3.375e-004 3.375e-004 ----------------------------Description of solution---------------------------- pH = 6.536 Charge balance pe = -3.298 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 468 Density (g/cm3) = 0.99739 Activity of water = 1.000 Ionic strength = 7.610e-003 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 5.336e-003 Total CO2 (mol/kg) = 8.450e-003 Temperature (deg C) = 25.00 Pressure (atm) = 0.20 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 16 Total H = 1.110264e+002 Total O = 5.553193e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 3.154e-007 2.908e-007 -6.501 -6.536 -0.035 OH- 3.778e-008 3.442e-008 -7.423 -7.463 -0.040 H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 C(-4) 9.531e-005 CH4 9.531e-005 9.548e-005 -4.021 -4.020 0.001 C(4) 8.450e-003 HCO3- 5.218e-003 4.776e-003 -2.282 -2.321 -0.038 CO2 3.117e-003 3.123e-003 -2.506 -2.505 0.001 CaHCO3+ 1.115e-004 1.020e-004 -3.953 -3.991 -0.038 CaCO3 2.163e-006 2.167e-006 -5.665 -5.664 0.001 CO3-2 1.098e-006 7.703e-007 -5.959 -6.113 -0.154 Ca 2.502e-003 Ca+2 2.388e-003 1.674e-003 -2.622 -2.776 -0.154 CaHCO3+ 1.115e-004 1.020e-004 -3.953 -3.991 -0.038 CaCO3 2.163e-006 2.167e-006 -5.665 -5.664 0.001 CaOH+ 1.047e-009 9.555e-010 -8.980 -9.020 -0.040 H(0) 4.721e-010 H2 2.360e-010 2.364e-010 -9.627 -9.626 0.001 N(-3) 3.326e-004 NH4+ 3.320e-004 3.018e-004 -3.479 -3.520 -0.041 NH3 5.905e-007 5.915e-007 -6.229 -6.228 0.001 N(0) 4.869e-006 N2 2.434e-006 2.439e-006 -5.614 -5.613 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -61.485 -61.526 -0.041 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -83.579 -83.620 -0.041 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -73.128 -73.128 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 0 atm) Aragonite -0.55 -8.89 -8.34 CaCO3 Calcite -0.41 -8.89 -8.48 CaCO3 CH4(g) -1.16 -4.02 -2.86 CH4 CO2(g) -1.04 -2.51 -1.47 CO2 H2(g) -6.48 -9.63 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.35 -5.61 -3.26 N2 NH3(g) -8.00 -6.23 1.77 NH3 O2(g) -70.24 -73.13 -2.89 O2 Reaction step 10. Using solution 1. Solution after simulation 1. Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 2.500e-001 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 0.33 atmospheres Gas volume: 2.32e+001 liters Molar volume: 7.42e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -0.86 1.383e-001 0.000e+000 1.311e-001 1.311e-001 CO2(g) -0.82 1.518e-001 2.997e-002 1.438e-001 1.139e-001 H2O(g) -1.51 3.090e-002 2.929e-002 2.928e-002 -2.896e-006 N2(g) -2.05 8.819e-003 0.000e+000 8.359e-003 8.359e-003 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.112e-002 1.112e-002 Ca 2.502e-003 2.502e-003 N 7.817e-004 7.819e-004 ----------------------------Description of solution---------------------------- pH = 6.351 Charge balance pe = -3.124 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 484 Density (g/cm3) = 0.99742 Activity of water = 1.000 Ionic strength = 8.034e-003 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 5.775e-003 Total CO2 (mol/kg) = 1.093e-002 Temperature (deg C) = 25.00 Pressure (atm) = 0.33 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.110406e+002 Total O = 5.554313e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 4.837e-007 4.451e-007 -6.315 -6.351 -0.036 OH- 2.473e-008 2.248e-008 -7.607 -7.648 -0.041 H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 C(-4) 1.905e-004 CH4 1.905e-004 1.909e-004 -3.720 -3.719 0.001 C(4) 1.093e-002 HCO3- 5.651e-003 5.161e-003 -2.248 -2.287 -0.039 CO2 5.157e-003 5.167e-003 -2.288 -2.287 0.001 CaHCO3+ 1.193e-004 1.090e-004 -3.923 -3.963 -0.039 CaCO3 1.509e-006 1.512e-006 -5.821 -5.820 0.001 CO3-2 7.815e-007 5.437e-007 -6.107 -6.265 -0.158 Ca 2.502e-003 Ca+2 2.381e-003 1.655e-003 -2.623 -2.781 -0.158 CaHCO3+ 1.193e-004 1.090e-004 -3.923 -3.963 -0.039 CaCO3 1.509e-006 1.512e-006 -5.821 -5.820 0.001 CaOH+ 6.775e-010 6.170e-010 -9.169 -9.210 -0.041 H(0) 4.949e-010 H2 2.474e-010 2.479e-010 -9.607 -9.606 0.001 N(-3) 7.721e-004 NH4+ 7.712e-004 6.992e-004 -3.113 -3.155 -0.043 NH3 8.935e-007 8.952e-007 -6.049 -6.048 0.001 N(0) 9.675e-006 N2 4.837e-006 4.846e-006 -5.315 -5.315 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -61.550 -61.592 -0.042 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -83.665 -83.707 -0.042 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -73.170 -73.169 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 0 atm) Aragonite -0.71 -9.05 -8.34 CaCO3 Calcite -0.57 -9.05 -8.48 CaCO3 CH4(g) -0.86 -3.72 -2.86 CH4 CO2(g) -0.82 -2.29 -1.47 CO2 H2(g) -6.46 -9.61 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -2.05 -5.31 -3.26 N2 NH3(g) -7.82 -6.05 1.77 NH3 O2(g) -70.28 -73.17 -2.89 O2 Reaction step 11. Using solution 1. Solution after simulation 1. Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 5.000e-001 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 0.60 atmospheres Gas volume: 2.32e+001 liters Molar volume: 4.10e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -0.56 2.765e-001 0.000e+000 2.621e-001 2.621e-001 CO2(g) -0.57 2.718e-001 2.997e-002 2.576e-001 2.276e-001 H2O(g) -1.51 3.089e-002 2.929e-002 2.928e-002 -5.990e-006 N2(g) -1.76 1.753e-002 0.000e+000 1.661e-002 1.661e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.637e-002 1.637e-002 Ca 2.501e-003 2.502e-003 N 1.771e-003 1.771e-003 ----------------------------Description of solution---------------------------- pH = 6.165 Charge balance pe = -2.943 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 521 Density (g/cm3) = 0.99747 Activity of water = 1.000 Ionic strength = 8.979e-003 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 6.754e-003 Total CO2 (mol/kg) = 1.598e-002 Temperature (deg C) = 25.00 Pressure (atm) = 0.60 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110691e+002 Total O = 5.556564e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 7.461e-007 6.841e-007 -6.127 -6.165 -0.038 OH- 1.617e-008 1.463e-008 -7.791 -7.835 -0.044 H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 C(-4) 3.809e-004 CH4 3.809e-004 3.817e-004 -3.419 -3.418 0.001 C(4) 1.598e-002 CO2 9.233e-003 9.252e-003 -2.035 -2.034 0.001 HCO3- 6.614e-003 6.013e-003 -2.180 -2.221 -0.041 CaHCO3+ 1.362e-004 1.239e-004 -3.866 -3.907 -0.041 CaCO3 1.116e-006 1.118e-006 -5.952 -5.952 0.001 CO3-2 6.031e-007 4.122e-007 -6.220 -6.385 -0.165 Ca 2.501e-003 Ca+2 2.364e-003 1.614e-003 -2.626 -2.792 -0.166 CaHCO3+ 1.362e-004 1.239e-004 -3.866 -3.907 -0.041 CaCO3 1.116e-006 1.118e-006 -5.952 -5.952 0.001 CaOH+ 4.320e-010 3.915e-010 -9.365 -9.407 -0.043 H(0) 5.086e-010 H2 2.543e-010 2.548e-010 -9.595 -9.594 0.001 N(-3) 1.752e-003 NH4+ 1.750e-003 1.579e-003 -2.757 -2.802 -0.045 NH3 1.312e-006 1.315e-006 -5.882 -5.881 0.001 N(0) 1.923e-005 N2 9.613e-006 9.633e-006 -5.017 -5.016 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -61.604 -61.648 -0.044 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -83.730 -83.774 -0.044 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -73.194 -73.193 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.84 -9.18 -8.34 CaCO3 Calcite -0.70 -9.18 -8.48 CaCO3 CH4(g) -0.56 -3.42 -2.86 CH4 CO2(g) -0.57 -2.03 -1.47 CO2 H2(g) -6.44 -9.59 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.76 -5.02 -3.26 N2 NH3(g) -7.65 -5.88 1.77 NH3 O2(g) -70.30 -73.19 -2.89 O2 Reaction step 12. Using solution 1. Solution after simulation 1. Using gas phase 1. Gas phase after simulation 3. Using reaction 1. Reaction 1. Irreversible reaction defined in simulation 3. 1.000e+000 moles of the following reaction have been added: Relative Reactant moles CH2O(NH3)0.07 1.00000 Relative Element moles C 1.00000 H 2.21000 N 0.07000 O 1.00000 -----------------------------------Gas phase----------------------------------- Total pressure: 1.13 atmospheres Gas volume: 2.32e+001 liters Molar volume: 2.16e+001 liters/mole Moles in gas ---------------------------------- Component log P P Initial Final Delta CH4(g) -0.26 5.529e-001 0.000e+000 5.241e-001 5.241e-001 CO2(g) -0.29 5.118e-001 2.997e-002 4.851e-001 4.551e-001 H2O(g) -1.51 3.089e-002 2.929e-002 2.927e-002 -1.220e-005 N2(g) -1.46 3.493e-002 0.000e+000 3.311e-002 3.311e-002 -----------------------------Solution composition------------------------------ Elements Molality Moles C 2.688e-002 2.690e-002 Ca 2.500e-003 2.502e-003 N 3.778e-003 3.781e-003 ----------------------------Description of solution---------------------------- pH = 5.999 Charge balance pe = -2.780 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 596 Density (g/cm3) = 0.99758 Activity of water = 0.999 Ionic strength = 1.090e-002 Mass of water (kg) = 1.001e+000 Total alkalinity (eq/kg) = 8.740e-003 Total CO2 (mol/kg) = 2.612e-002 Temperature (deg C) = 25.00 Pressure (atm) = 1.13 Electrical balance (eq) = -1.075e-010 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 12 Total H = 1.111261e+002 Total O = 5.561070e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.101e-006 1.002e-006 -5.958 -5.999 -0.041 OH- 1.114e-008 9.982e-009 -7.953 -8.001 -0.047 H2O 5.551e+001 9.994e-001 1.744 -0.000 0.000 C(-4) 7.613e-004 CH4 7.613e-004 7.632e-004 -3.118 -3.117 0.001 C(4) 2.612e-002 CO2 1.738e-002 1.742e-002 -1.760 -1.759 0.001 HCO3- 8.568e-003 7.727e-003 -2.067 -2.112 -0.045 CaHCO3+ 1.684e-004 1.519e-004 -3.774 -3.818 -0.045 CaCO3 9.334e-007 9.357e-007 -6.030 -6.029 0.001 CO3-2 5.465e-007 3.615e-007 -6.262 -6.442 -0.179 Ca 2.500e-003 Ca+2 2.331e-003 1.541e-003 -2.633 -2.812 -0.180 CaHCO3+ 1.684e-004 1.519e-004 -3.774 -3.818 -0.045 CaCO3 9.334e-007 9.357e-007 -6.030 -6.029 0.001 CaOH+ 2.838e-010 2.550e-010 -9.547 -9.594 -0.046 H(0) 5.160e-010 H2 2.580e-010 2.586e-010 -9.588 -9.587 0.001 N(-3) 3.740e-003 NH4+ 3.738e-003 3.339e-003 -2.427 -2.476 -0.049 NH3 1.894e-006 1.899e-006 -5.723 -5.722 0.001 N(0) 3.830e-005 N2 1.915e-005 1.920e-005 -4.718 -4.717 0.001 N(3) 0.000e+000 NO2- 0.000e+000 0.000e+000 -61.626 -61.674 -0.048 N(5) 0.000e+000 NO3- 0.000e+000 0.000e+000 -83.759 -83.807 -0.048 O(0) 0.000e+000 O2 0.000e+000 0.000e+000 -73.207 -73.206 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.92 -9.25 -8.34 CaCO3 Calcite -0.77 -9.25 -8.48 CaCO3 CH4(g) -0.26 -3.12 -2.86 CH4 CO2(g) -0.29 -1.76 -1.47 CO2 H2(g) -6.44 -9.59 -3.15 H2 H2O(g) -1.51 -0.00 1.51 H2O N2(g) -1.46 -4.72 -3.26 N2 NH3(g) -7.49 -5.72 1.77 NH3 O2(g) -70.31 -73.21 -2.89 O2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 4. ------------------------------------ ----------- End of run. -----------