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iphreeqc/ex7.out
David L Parkhurst 0642749631 Merged ErrorHandling 6119-6268 changes. 
All reactant structs have been removed.
Tony's pressure uses mu in pressure term of log_k.
Test cases run, discriminant check at 1e-8.

Still want to optimize out some k_temp calls and checks for same T, P, mu.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6269 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-03-06 23:42:49 +00:00

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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) = 0.99709
Activity of water = 1.000
Ionic strength = 1.001e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.082e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 0
Total H = 1.110124e+02
Total O = 5.550622e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.002e-07 1.001e-07 -6.999 -6.999 -0.000 (0)
H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07
H(0) 1.416e-25
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 (0)
------------------------------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
CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.071e-03 6.071e-03
Ca 2.502e-03 2.502e-03
----------------------------Description of solution----------------------------
pH = 6.971 Charge balance
pe = -1.330 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 455
Density (g/cm3) = 0.99742
Activity of water = 1.000
Ionic strength = 7.282e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.004e-03
Total CO2 (mol/kg) = 6.071e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.110124e+02
Total O = 5.552086e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.159e-07 1.070e-07 -6.936 -6.971 -0.035 0.00
OH- 1.025e-07 9.358e-08 -6.989 -7.029 -0.040 (0)
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 1.993e-24
CH4 1.993e-24 1.996e-24 -23.700 -23.700 0.001 (0)
C(4) 6.071e-03
HCO3- 4.883e-03 4.476e-03 -2.311 -2.349 -0.038 24.29
CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 (0)
CaHCO3+ 1.052e-04 9.640e-05 -3.978 -4.016 -0.038 (0)
CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001 (0)
CO3-2 2.778e-06 1.962e-06 -5.556 -5.707 -0.151 -3.78
Ca 2.502e-03
Ca+2 2.391e-03 1.688e-03 -2.621 -2.773 -0.151 -17.83
CaHCO3+ 1.052e-04 9.640e-05 -3.978 -4.016 -0.038 (0)
CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001 (0)
CaOH+ 2.864e-09 2.619e-09 -8.543 -8.582 -0.039 (0)
H(0) 7.409e-15
H2 3.704e-15 3.711e-15 -14.431 -14.431 0.001 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.520 -63.519 0.001 (0)
------------------------------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) -20.84 -23.70 -2.86 CH4
CO2(g) -1.50 -2.97 -1.47 CO2
H2(g) -11.28 -14.43 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -60.63 -63.52 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
USE solution 1
GAS_PHASE 1 Fixed-pressure gas phase
fixed_pressure
pressure 1.1
CO2(g) 0.0
CH4(g) 0.0
N2(g) 0.0
H2O(g) 0.0
REACTION 1
CH2O(NH3)0.07 1.0
1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol
USER_GRAPH 1 Example 7
-headings Fixed_Pressure: CH4 CO2 N2 H2O #Volume
-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.
1.000e-03 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-03 7.071e-03
Ca 2.502e-03 2.502e-03
N 7.000e-05 7.000e-05
----------------------------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) = 0.99743
Activity of water = 1.000
Ionic strength = 7.353e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.074e-03
Total CO2 (mol/kg) = 6.571e-03
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110146e+02
Total O = 5.552186e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.597e-07 1.474e-07 -6.797 -6.831 -0.035 0.00
OH- 7.441e-08 6.790e-08 -7.128 -7.168 -0.040 (0)
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 5.001e-04
CH4 5.001e-04 5.009e-04 -3.301 -3.300 0.001 (0)
C(4) 6.571e-03
HCO3- 4.955e-03 4.541e-03 -2.305 -2.343 -0.038 24.37
CO2 1.503e-03 1.505e-03 -2.823 -2.822 0.001 (0)
CaHCO3+ 1.066e-04 9.767e-05 -3.972 -4.010 -0.038 (0)
CaCO3 4.084e-06 4.091e-06 -5.389 -5.388 0.001 (0)
CO3-2 2.049e-06 1.445e-06 -5.689 -5.840 -0.152 -3.46
Ca 2.502e-03
Ca+2 2.391e-03 1.686e-03 -2.621 -2.773 -0.152 -17.51
CaHCO3+ 1.066e-04 9.767e-05 -3.972 -4.010 -0.038 (0)
CaCO3 4.084e-06 4.091e-06 -5.389 -5.388 0.001 (0)
CaOH+ 2.076e-09 1.897e-09 -8.683 -8.722 -0.039 (0)
H(0) 8.575e-10
H2 4.287e-10 4.295e-10 -9.368 -9.367 0.001 (0)
N(-3) 6.986e-05
NH4+ 6.962e-05 6.338e-05 -4.157 -4.198 -0.041 (0)
NH3 2.446e-07 2.450e-07 -6.612 -6.611 0.001 (0)
N(0) 1.394e-07
N2 6.971e-08 6.983e-08 -7.157 -7.156 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.351 -62.391 -0.040 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.704 -84.744 -0.040 29.07
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.647 -73.646 0.001 (0)
------------------------------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.
2.000e-03 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-03 8.071e-03
Ca 2.502e-03 2.502e-03
N 1.400e-04 1.400e-04
----------------------------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) = 0.99744
Activity of water = 1.000
Ionic strength = 7.422e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.144e-03
Total CO2 (mol/kg) = 7.071e-03
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 32
Total H = 1.110169e+02
Total O = 5.552286e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.025e-07 1.869e-07 -6.693 -6.728 -0.035 0.00
OH- 5.872e-08 5.356e-08 -7.231 -7.271 -0.040 (0)
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.000e-03
CH4 1.000e-03 1.002e-03 -3.000 -2.999 0.001 (0)
C(4) 7.071e-03
HCO3- 5.026e-03 4.604e-03 -2.299 -2.337 -0.038 24.37
CO2 1.932e-03 1.935e-03 -2.714 -2.713 0.001 (0)
CaHCO3+ 1.079e-04 9.887e-05 -3.967 -4.005 -0.038 (0)
CaCO3 3.261e-06 3.267e-06 -5.487 -5.486 0.001 (0)
CO3-2 1.641e-06 1.156e-06 -5.785 -5.937 -0.152 -3.46
Ca 2.502e-03
Ca+2 2.391e-03 1.683e-03 -2.621 -2.774 -0.153 -17.51
CaHCO3+ 1.079e-04 9.887e-05 -3.967 -4.005 -0.038 (0)
CaCO3 3.261e-06 3.267e-06 -5.487 -5.486 0.001 (0)
CaOH+ 1.636e-09 1.494e-09 -8.786 -8.826 -0.039 (0)
H(0) 9.576e-10
H2 4.788e-10 4.796e-10 -9.320 -9.319 0.001 (0)
N(-3) 1.398e-04
NH4+ 1.394e-04 1.268e-04 -3.856 -3.897 -0.041 (0)
NH3 3.861e-07 3.867e-07 -6.413 -6.413 0.001 (0)
N(0) 2.494e-07
N2 1.247e-07 1.249e-07 -6.904 -6.903 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.399 -62.440 -0.040 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.800 -84.841 -0.040 29.07
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.743 -73.742 0.001 (0)
------------------------------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.
3.000e-03 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: 3.00e-03 liters
Molar volume: 2.22e+01 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.00 9.996e-01 0.000e+00 1.225e-04 1.225e-04
CO2(g) -1.16 6.922e-02 0.000e+00 8.484e-06 8.484e-06
H2O(g) -1.51 3.090e-02 0.000e+00 3.787e-06 3.787e-06
N2(g) -3.49 3.228e-04 0.000e+00 3.956e-08 3.956e-08
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.940e-03 8.940e-03
Ca 2.502e-03 2.502e-03
N 2.099e-04 2.099e-04
----------------------------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) = 0.99745
Activity of water = 1.000
Ionic strength = 7.491e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.214e-03
Total CO2 (mol/kg) = 7.562e-03
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.070e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.110186e+02
Total O = 5.552384e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.434e-07 2.245e-07 -6.614 -6.649 -0.035 0.00
OH- 4.888e-08 4.457e-08 -7.311 -7.351 -0.040 (0)
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.378e-03
CH4 1.378e-03 1.380e-03 -2.861 -2.860 0.001 (0)
C(4) 7.562e-03
HCO3- 5.096e-03 4.667e-03 -2.293 -2.331 -0.038 24.37
CO2 2.353e-03 2.357e-03 -2.628 -2.628 0.001 (0)
CaHCO3+ 1.092e-04 1.000e-04 -3.962 -4.000 -0.038 (0)
CaCO3 2.746e-06 2.751e-06 -5.561 -5.561 0.001 (0)
CO3-2 1.386e-06 9.748e-07 -5.858 -6.011 -0.153 -3.46
Ca 2.502e-03
Ca+2 2.390e-03 1.680e-03 -2.622 -2.775 -0.153 -17.51
CaHCO3+ 1.092e-04 1.000e-04 -3.962 -4.000 -0.038 (0)
CaCO3 2.746e-06 2.751e-06 -5.561 -5.561 0.001 (0)
CaOH+ 1.359e-09 1.241e-09 -8.867 -8.906 -0.039 (0)
H(0) 9.876e-10
H2 4.938e-10 4.946e-10 -9.306 -9.306 0.001 (0)
N(-3) 2.096e-04
NH4+ 2.091e-04 1.902e-04 -3.680 -3.721 -0.041 (0)
NH3 4.819e-07 4.827e-07 -6.317 -6.316 0.001 (0)
N(0) 3.542e-07
N2 1.771e-07 1.774e-07 -6.752 -6.751 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.423 -62.463 -0.041 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.837 -84.878 -0.041 29.07
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.769 -73.769 0.001 (0)
------------------------------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.
4.000e-03 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-02 liters
Molar volume: 2.22e+01 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.01 9.880e-01 0.000e+00 6.387e-04 6.387e-04
CO2(g) -1.09 8.059e-02 0.000e+00 5.210e-05 5.210e-05
H2O(g) -1.51 3.090e-02 0.000e+00 1.997e-05 1.997e-05
N2(g) -3.31 4.892e-04 0.000e+00 3.162e-07 3.162e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.380e-03 9.380e-03
Ca 2.502e-03 2.502e-03
N 2.794e-04 2.794e-04
----------------------------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) = 0.99746
Activity of water = 1.000
Ionic strength = 7.558e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.283e-03
Total CO2 (mol/kg) = 8.018e-03
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.110187e+02
Total O = 5.552474e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.798e-07 2.580e-07 -6.553 -6.588 -0.035 0.00
OH- 4.256e-08 3.879e-08 -7.371 -7.411 -0.040 (0)
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.362e-03
CH4 1.362e-03 1.364e-03 -2.866 -2.865 0.001 (0)
C(4) 8.018e-03
HCO3- 5.165e-03 4.728e-03 -2.287 -2.325 -0.038 24.37
CO2 2.739e-03 2.744e-03 -2.562 -2.562 0.001 (0)
CaHCO3+ 1.105e-04 1.012e-04 -3.957 -3.995 -0.038 (0)
CaCO3 2.417e-06 2.421e-06 -5.617 -5.616 0.001 (0)
CO3-2 1.224e-06 8.595e-07 -5.912 -6.066 -0.153 -3.46
Ca 2.502e-03
Ca+2 2.389e-03 1.677e-03 -2.622 -2.775 -0.154 -17.51
CaHCO3+ 1.105e-04 1.012e-04 -3.957 -3.995 -0.038 (0)
CaCO3 2.417e-06 2.421e-06 -5.617 -5.616 0.001 (0)
CaOH+ 1.181e-09 1.078e-09 -8.928 -8.967 -0.040 (0)
H(0) 9.479e-10
H2 4.740e-10 4.748e-10 -9.324 -9.323 0.001 (0)
N(-3) 2.788e-04
NH4+ 2.783e-04 2.530e-04 -3.556 -3.597 -0.041 (0)
NH3 5.579e-07 5.588e-07 -6.253 -6.253 0.001 (0)
N(0) 5.367e-07
N2 2.684e-07 2.688e-07 -6.571 -6.571 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.366 -62.407 -0.041 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.763 -84.803 -0.041 29.07
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.734 -73.733 0.001 (0)
------------------------------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.
8.000e-03 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-02 liters
Molar volume: 2.22e+01 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.02 9.453e-01 0.000e+00 2.701e-03 2.701e-03
CO2(g) -0.91 1.225e-01 0.000e+00 3.501e-04 3.501e-04
H2O(g) -1.51 3.090e-02 0.000e+00 8.827e-05 8.827e-05
N2(g) -2.89 1.290e-03 0.000e+00 3.685e-06 3.685e-06
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.102e-02 1.102e-02
Ca 2.502e-03 2.502e-03
N 5.527e-04 5.526e-04
----------------------------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) = 0.99747
Activity of water = 1.000
Ionic strength = 7.822e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.556e-03
Total CO2 (mol/kg) = 9.718e-03
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.078e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.110191e+02
Total O = 5.552807e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 4.054e-07 3.734e-07 -6.392 -6.428 -0.036 0.00
OH- 2.945e-08 2.680e-08 -7.531 -7.572 -0.041 (0)
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.303e-03
CH4 1.303e-03 1.305e-03 -2.885 -2.884 0.001 (0)
C(4) 9.718e-03
HCO3- 5.434e-03 4.968e-03 -2.265 -2.304 -0.039 24.37
CO2 4.165e-03 4.173e-03 -2.380 -2.380 0.001 (0)
CaHCO3+ 1.155e-04 1.056e-04 -3.938 -3.976 -0.039 (0)
CaCO3 1.743e-06 1.746e-06 -5.759 -5.758 0.001 (0)
CO3-2 8.933e-07 6.241e-07 -6.049 -6.205 -0.156 -3.45
Ca 2.502e-03
Ca+2 2.385e-03 1.665e-03 -2.623 -2.779 -0.156 -17.50
CaHCO3+ 1.155e-04 1.056e-04 -3.938 -3.976 -0.039 (0)
CaCO3 1.743e-06 1.746e-06 -5.759 -5.758 0.001 (0)
CaOH+ 8.116e-10 7.399e-10 -9.091 -9.131 -0.040 (0)
H(0) 8.442e-10
H2 4.221e-10 4.229e-10 -9.375 -9.374 0.001 (0)
N(-3) 5.512e-04
NH4+ 5.505e-04 4.997e-04 -3.259 -3.301 -0.042 (0)
NH3 7.613e-07 7.627e-07 -6.118 -6.118 0.001 (0)
N(0) 1.415e-06
N2 7.076e-07 7.089e-07 -6.150 -6.149 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.240 -62.281 -0.041 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.586 -84.628 -0.041 29.07
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.633 -73.633 0.001 (0)
------------------------------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.
1.600e-02 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-01 liters
Molar volume: 2.22e+01 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.06 8.745e-01 0.000e+00 6.817e-03 6.817e-03
CO2(g) -0.72 1.911e-01 0.000e+00 1.490e-03 1.490e-03
H2O(g) -1.51 3.090e-02 0.000e+00 2.408e-04 2.408e-04
N2(g) -2.46 3.448e-03 0.000e+00 2.687e-05 2.687e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.377e-02 1.376e-02
Ca 2.502e-03 2.502e-03
N 1.066e-03 1.066e-03
----------------------------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) = 0.99749
Activity of water = 1.000
Ionic strength = 8.316e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.067e-03
Total CO2 (mol/kg) = 1.256e-02
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.110200e+02
Total O = 5.553364e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.812e-07 5.342e-07 -6.236 -6.272 -0.037 0.00
OH- 2.064e-08 1.873e-08 -7.685 -7.727 -0.042 (0)
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
C(-4) 1.205e-03
CH4 1.205e-03 1.207e-03 -2.919 -2.918 0.001 (0)
C(4) 1.256e-02
CO2 6.495e-03 6.508e-03 -2.187 -2.187 0.001 (0)
HCO3- 5.938e-03 5.416e-03 -2.226 -2.266 -0.040 24.38
CaHCO3+ 1.245e-04 1.136e-04 -3.905 -3.945 -0.040 (0)
CaCO3 1.310e-06 1.312e-06 -5.883 -5.882 0.001 (0)
CO3-2 6.871e-07 4.755e-07 -6.163 -6.323 -0.160 -3.44
Ca 2.502e-03
Ca+2 2.376e-03 1.643e-03 -2.624 -2.784 -0.160 -17.49
CaHCO3+ 1.245e-04 1.136e-04 -3.905 -3.945 -0.040 (0)
CaCO3 1.310e-06 1.312e-06 -5.883 -5.882 0.001 (0)
CaOH+ 5.612e-10 5.103e-10 -9.251 -9.292 -0.041 (0)
H(0) 7.408e-10
H2 3.704e-10 3.711e-10 -9.431 -9.431 0.001 (0)
N(-3) 1.063e-03
NH4+ 1.062e-03 9.610e-04 -2.974 -3.017 -0.043 (0)
NH3 1.023e-06 1.025e-06 -5.990 -5.989 0.001 (0)
N(0) 3.782e-06
N2 1.891e-06 1.895e-06 -5.723 -5.722 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.096 -62.138 -0.043 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.385 -84.428 -0.043 29.08
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.520 -73.519 0.001 (0)
------------------------------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.
3.200e-02 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-01 liters
Molar volume: 2.22e+01 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.11 7.777e-01 0.000e+00 1.507e-02 1.507e-02
CO2(g) -0.55 2.822e-01 0.000e+00 5.467e-03 5.467e-03
H2O(g) -1.51 3.089e-02 0.000e+00 5.984e-04 5.984e-04
N2(g) -2.04 9.143e-03 0.000e+00 1.771e-04 1.771e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.754e-02 1.754e-02
Ca 2.502e-03 2.502e-03
N 1.886e-03 1.886e-03
----------------------------Description of solution----------------------------
pH = 6.156 Charge balance
pe = -2.989 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 526
Density (g/cm3) = 0.99753
Activity of water = 1.000
Ionic strength = 9.102e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.880e-03
Total CO2 (mol/kg) = 1.647e-02
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.080e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110217e+02
Total O = 5.554133e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.614e-07 6.977e-07 -6.118 -6.156 -0.038 0.00
OH- 1.586e-08 1.434e-08 -7.800 -7.843 -0.044 (0)
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
C(-4) 1.072e-03
CH4 1.072e-03 1.074e-03 -2.970 -2.969 0.001 (0)
C(4) 1.647e-02
CO2 9.590e-03 9.610e-03 -2.018 -2.017 0.001 (0)
HCO3- 6.738e-03 6.123e-03 -2.171 -2.213 -0.042 24.38
CaHCO3+ 1.384e-04 1.258e-04 -3.859 -3.900 -0.042 (0)
CaCO3 1.111e-06 1.113e-06 -5.954 -5.953 0.001 (0)
CO3-2 6.036e-07 4.116e-07 -6.219 -6.386 -0.166 -3.42
Ca 2.502e-03
Ca+2 2.363e-03 1.610e-03 -2.627 -2.793 -0.167 -17.47
CaHCO3+ 1.384e-04 1.258e-04 -3.859 -3.900 -0.042 (0)
CaCO3 1.111e-06 1.113e-06 -5.954 -5.953 0.001 (0)
CaOH+ 4.227e-10 3.828e-10 -9.374 -9.417 -0.043 (0)
H(0) 6.524e-10
H2 3.262e-10 3.269e-10 -9.487 -9.486 0.001 (0)
N(-3) 1.876e-03
NH4+ 1.875e-03 1.690e-03 -2.727 -2.772 -0.045 (0)
NH3 1.377e-06 1.380e-06 -5.861 -5.860 0.001 (0)
N(0) 1.003e-05
N2 5.014e-06 5.025e-06 -5.300 -5.299 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.916 -61.960 -0.044 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.150 -84.195 -0.044 29.08
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.410 -73.409 0.001 (0)
------------------------------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.
6.400e-02 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+00 liters
Molar volume: 2.22e+01 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.17 6.816e-01 0.000e+00 3.172e-02 3.172e-02
CO2(g) -0.43 3.688e-01 0.000e+00 1.717e-02 1.717e-02
H2O(g) -1.51 3.089e-02 0.000e+00 1.438e-03 1.438e-03
N2(g) -1.73 1.876e-02 0.000e+00 8.731e-04 8.731e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.118e-02 2.118e-02
Ca 2.502e-03 2.502e-03
N 2.734e-03 2.734e-03
----------------------------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) = 0.99757
Activity of water = 1.000
Ionic strength = 9.912e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 7.718e-03
Total CO2 (mol/kg) = 2.024e-02
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.068e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.110241e+02
Total O = 5.554909e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.922e-07 8.152e-07 -6.050 -6.089 -0.039 0.00
OH- 1.363e-08 1.227e-08 -7.865 -7.911 -0.046 (0)
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
C(-4) 9.389e-04
CH4 9.389e-04 9.410e-04 -3.027 -3.026 0.001 (0)
C(4) 2.024e-02
CO2 1.253e-02 1.256e-02 -1.902 -1.901 0.001 (0)
HCO3- 7.562e-03 6.847e-03 -2.121 -2.164 -0.043 24.38
CaHCO3+ 1.523e-04 1.379e-04 -3.817 -3.860 -0.043 (0)
CaCO3 1.042e-06 1.045e-06 -5.982 -5.981 0.001 (0)
CO3-2 5.859e-07 3.940e-07 -6.232 -6.405 -0.172 -3.41
Ca 2.502e-03
Ca+2 2.349e-03 1.578e-03 -2.629 -2.802 -0.173 -17.46
CaHCO3+ 1.523e-04 1.379e-04 -3.817 -3.860 -0.043 (0)
CaCO3 1.042e-06 1.045e-06 -5.982 -5.981 0.001 (0)
CaOH+ 3.559e-10 3.212e-10 -9.449 -9.493 -0.045 (0)
H(0) 5.903e-10
H2 2.951e-10 2.958e-10 -9.530 -9.529 0.001 (0)
N(-3) 2.713e-03
NH4+ 2.712e-03 2.434e-03 -2.567 -2.614 -0.047 (0)
NH3 1.698e-06 1.702e-06 -5.770 -5.769 0.001 (0)
N(0) 2.057e-05
N2 1.028e-05 1.031e-05 -4.988 -4.987 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.760 -61.807 -0.046 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.952 -83.998 -0.046 29.08
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.323 -73.322 0.001 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
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.
1.250e-01 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+00 liters
Molar volume: 2.22e+01 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.21 6.175e-01 0.000e+00 6.373e-02 6.373e-02
CO2(g) -0.37 4.249e-01 0.000e+00 4.385e-02 4.385e-02
H2O(g) -1.51 3.089e-02 0.000e+00 3.188e-03 3.188e-03
N2(g) -1.57 2.669e-02 0.000e+00 2.754e-03 2.754e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.350e-02 2.350e-02
Ca 2.502e-03 2.502e-03
N 3.242e-03 3.242e-03
----------------------------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) = 0.99760
Activity of water = 1.000
Ionic strength = 1.040e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 8.218e-03
Total CO2 (mol/kg) = 2.265e-02
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 37
Total H = 1.110274e+02
Total O = 5.555498e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.686e-07 8.836e-07 -6.014 -6.054 -0.040 0.00
OH- 1.260e-08 1.132e-08 -7.900 -7.946 -0.046 (0)
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07
C(-4) 8.506e-04
CH4 8.506e-04 8.526e-04 -3.070 -3.069 0.001 (0)
C(4) 2.265e-02
CO2 1.443e-02 1.447e-02 -1.841 -1.840 0.001 (0)
HCO3- 8.053e-03 7.278e-03 -2.094 -2.138 -0.044 24.39
CaHCO3+ 1.603e-04 1.449e-04 -3.795 -3.839 -0.044 (0)
CaCO3 1.010e-06 1.012e-06 -5.996 -5.995 0.001 (0)
CO3-2 5.792e-07 3.863e-07 -6.237 -6.413 -0.176 -3.40
Ca 2.502e-03
Ca+2 2.341e-03 1.560e-03 -2.631 -2.807 -0.176 -17.45
CaHCO3+ 1.603e-04 1.449e-04 -3.795 -3.839 -0.044 (0)
CaCO3 1.010e-06 1.012e-06 -5.996 -5.995 0.001 (0)
CaOH+ 3.253e-10 2.929e-10 -9.488 -9.533 -0.046 (0)
H(0) 5.558e-10
H2 2.779e-10 2.786e-10 -9.556 -9.555 0.001 (0)
N(-3) 3.213e-03
NH4+ 3.211e-03 2.876e-03 -2.493 -2.541 -0.048 (0)
NH3 1.850e-06 1.855e-06 -5.733 -5.732 0.001 (0)
N(0) 2.926e-05
N2 1.463e-05 1.467e-05 -4.835 -4.834 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.679 -61.726 -0.047 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.844 -83.891 -0.047 29.09
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.271 -73.270 0.001 (0)
------------------------------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.
2.500e-01 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+00 liters
Molar volume: 2.22e+01 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.24 5.809e-01 0.000e+00 1.295e-01 1.295e-01
CO2(g) -0.34 4.568e-01 0.000e+00 1.018e-01 1.018e-01
H2O(g) -1.51 3.089e-02 0.000e+00 6.885e-03 6.885e-03
N2(g) -1.50 3.141e-02 0.000e+00 7.000e-03 7.000e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.478e-02 2.478e-02
Ca 2.502e-03 2.502e-03
N 3.500e-03 3.500e-03
----------------------------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) = 0.99761
Activity of water = 0.999
Ionic strength = 1.064e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.470e-03
Total CO2 (mol/kg) = 2.398e-02
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.078e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.110333e+02
Total O = 5.556033e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.012e-06 9.226e-07 -5.995 -6.035 -0.040 0.00
OH- 1.208e-08 1.085e-08 -7.918 -7.965 -0.047 (0)
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07
C(-4) 8.000e-04
CH4 8.000e-04 8.020e-04 -3.097 -3.096 0.001 (0)
C(4) 2.398e-02
CO2 1.552e-02 1.556e-02 -1.809 -1.808 0.001 (0)
HCO3- 8.301e-03 7.494e-03 -2.081 -2.125 -0.044 24.39
CaHCO3+ 1.643e-04 1.483e-04 -3.784 -3.829 -0.044 (0)
CaCO3 9.905e-07 9.929e-07 -6.004 -6.003 0.001 (0)
CO3-2 5.736e-07 3.810e-07 -6.241 -6.419 -0.178 -3.39
Ca 2.502e-03
Ca+2 2.337e-03 1.551e-03 -2.631 -2.809 -0.178 -17.44
CaHCO3+ 1.643e-04 1.483e-04 -3.784 -3.829 -0.044 (0)
CaCO3 9.905e-07 9.929e-07 -6.004 -6.003 0.001 (0)
CaOH+ 3.101e-10 2.789e-10 -9.509 -9.555 -0.046 (0)
H(0) 5.375e-10
H2 2.687e-10 2.694e-10 -9.571 -9.570 0.001 (0)
N(-3) 3.465e-03
NH4+ 3.464e-03 3.098e-03 -2.460 -2.509 -0.048 (0)
NH3 1.909e-06 1.914e-06 -5.719 -5.718 0.001 (0)
N(0) 3.443e-05
N2 1.722e-05 1.726e-05 -4.764 -4.763 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.640 -61.688 -0.048 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.790 -83.838 -0.048 29.09
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.242 -73.241 0.001 (0)
------------------------------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.
5.000e-01 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+01 liters
Molar volume: 2.22e+01 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.25 5.622e-01 0.000e+00 2.610e-01 2.610e-01
CO2(g) -0.33 4.731e-01 0.000e+00 2.196e-01 2.196e-01
H2O(g) -1.51 3.089e-02 0.000e+00 1.434e-02 1.434e-02
N2(g) -1.47 3.380e-02 0.000e+00 1.569e-02 1.569e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.543e-02 2.543e-02
Ca 2.502e-03 2.502e-03
N 3.620e-03 3.621e-03
----------------------------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) = 0.99761
Activity of water = 0.999
Ionic strength = 1.075e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.587e-03
Total CO2 (mol/kg) = 2.465e-02
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.113e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.110447e+02
Total O = 5.556725e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.035e-06 9.427e-07 -5.985 -6.026 -0.040 0.00
OH- 1.183e-08 1.061e-08 -7.927 -7.974 -0.047 (0)
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07
C(-4) 7.743e-04
CH4 7.743e-04 7.763e-04 -3.111 -3.110 0.001 (0)
C(4) 2.465e-02
CO2 1.607e-02 1.611e-02 -1.794 -1.793 0.001 (0)
HCO3- 8.417e-03 7.595e-03 -2.075 -2.119 -0.045 24.39
CaHCO3+ 1.661e-04 1.499e-04 -3.780 -3.824 -0.045 (0)
CaCO3 9.797e-07 9.821e-07 -6.009 -6.008 0.001 (0)
CO3-2 5.699e-07 3.779e-07 -6.244 -6.423 -0.178 -3.39
Ca 2.502e-03
Ca+2 2.335e-03 1.547e-03 -2.632 -2.811 -0.179 -17.44
CaHCO3+ 1.661e-04 1.499e-04 -3.780 -3.824 -0.045 (0)
CaCO3 9.797e-07 9.821e-07 -6.009 -6.008 0.001 (0)
CaOH+ 3.028e-10 2.722e-10 -9.519 -9.565 -0.046 (0)
H(0) 5.285e-10
H2 2.642e-10 2.649e-10 -9.578 -9.577 0.001 (0)
N(-3) 3.583e-03
NH4+ 3.581e-03 3.202e-03 -2.446 -2.495 -0.049 (0)
NH3 1.931e-06 1.935e-06 -5.714 -5.713 0.001 (0)
N(0) 3.705e-05
N2 1.853e-05 1.857e-05 -4.732 -4.731 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.622 -61.670 -0.048 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.765 -83.813 -0.048 29.09
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.228 -73.227 0.001 (0)
------------------------------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.
1.000e+00 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+01 liters
Molar volume: 2.22e+01 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.26 5.529e-01 0.000e+00 5.241e-01 5.241e-01
CO2(g) -0.32 4.812e-01 0.000e+00 4.562e-01 4.562e-01
H2O(g) -1.51 3.089e-02 0.000e+00 2.928e-02 2.928e-02
N2(g) -1.46 3.498e-02 0.000e+00 3.316e-02 3.316e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.575e-02 2.575e-02
Ca 2.501e-03 2.502e-03
N 3.678e-03 3.679e-03
----------------------------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) = 0.99762
Activity of water = 0.999
Ionic strength = 1.081e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.642e-03
Total CO2 (mol/kg) = 2.498e-02
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.110674e+02
Total O = 5.557919e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.046e-06 9.529e-07 -5.980 -6.021 -0.041 0.00
OH- 1.171e-08 1.050e-08 -7.932 -7.979 -0.047 (0)
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07
C(-4) 7.615e-04
CH4 7.615e-04 7.634e-04 -3.118 -3.117 0.001 (0)
C(4) 2.498e-02
CO2 1.634e-02 1.639e-02 -1.787 -1.786 0.001 (0)
HCO3- 8.471e-03 7.643e-03 -2.072 -2.117 -0.045 24.39
CaHCO3+ 1.670e-04 1.507e-04 -3.777 -3.822 -0.045 (0)
CaCO3 9.738e-07 9.762e-07 -6.012 -6.010 0.001 (0)
CO3-2 5.678e-07 3.762e-07 -6.246 -6.425 -0.179 -3.39
Ca 2.501e-03
Ca+2 2.333e-03 1.545e-03 -2.632 -2.811 -0.179 -17.44
CaHCO3+ 1.670e-04 1.507e-04 -3.777 -3.822 -0.045 (0)
CaCO3 9.738e-07 9.762e-07 -6.012 -6.010 0.001 (0)
CaOH+ 2.992e-10 2.689e-10 -9.524 -9.570 -0.046 (0)
H(0) 5.240e-10
H2 2.620e-10 2.627e-10 -9.582 -9.581 0.001 (0)
N(-3) 3.640e-03
NH4+ 3.638e-03 3.251e-03 -2.439 -2.488 -0.049 (0)
NH3 1.940e-06 1.944e-06 -5.712 -5.711 0.001 (0)
N(0) 3.835e-05
N2 1.918e-05 1.922e-05 -4.717 -4.716 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.614 -61.662 -0.048 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.753 -83.801 -0.048 29.09
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.220 -73.219 0.001 (0)
------------------------------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 1
-headings Fixed_Volume: CH4 CO2 N2 H2O
-start
10 mM_OM = RXN * 1e3
20 PLOT_XY -10, -10, line_width = 0, symbol_size = 0
30 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = Circle
40 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = Circle
50 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = Circle
60 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = Circle, symbol_size = 5
-end
USER_GRAPH 2
-headings Fixed_V:...Pressure Fixed_V:...Volume
-start
10 mM_OM = RXN * 1e3
20 tot_p = SR("CH4(g)") + SR("CO2(g)") + SR("N2(g)") + SR("H2O(g)")
30 PLOT_XY mM_OM, LOG10(tot_p), color = Magenta, symbol = Circle
40 PLOT_XY mM_OM, 23.19, color = Cyan, line_width = 1 symbol = Circle, y_axis = 2
-end
END
--------------------------------------------------------
Beginning of initial gas_phase-composition calculations.
--------------------------------------------------------
Gas_Phase 1. Fixed volume gas phase
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.06 atmospheres
Gas volume: 2.32e+01 liters
Molar volume: 3.91e+02 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -20.84 1.446e-21 1.371e-21 1.371e-21 0.000e+00
CO2(g) -1.50 3.162e-02 2.997e-02 2.997e-02 0.000e+00
H2O(g) -1.51 3.090e-02 2.929e-02 2.929e-02 0.000e+00
N2(g) -99.99 0.000e+00 0.000e+00 0.000e+00 0.000e+00
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1.
1.000e-03 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+01 liters
Molar volume: 3.85e+02 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -3.26 5.533e-04 1.371e-21 5.245e-04 5.245e-04
CO2(g) -1.49 3.210e-02 2.997e-02 3.043e-02 4.556e-04
H2O(g) -1.51 3.090e-02 2.929e-02 2.929e-02 -1.127e-08
N2(g) -4.45 3.548e-05 0.000e+00 3.363e-05 3.363e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.091e-03 6.090e-03
Ca 2.502e-03 2.502e-03
N 2.734e-06 2.733e-06
----------------------------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-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.007e-03
Total CO2 (mol/kg) = 6.090e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 11
Total H = 1.110125e+02
Total O = 5.552095e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.176e-07 1.085e-07 -6.930 -6.964 -0.035 0.00
OH- 1.010e-07 9.223e-08 -6.996 -7.035 -0.040 (0)
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 7.625e-07
CH4 7.625e-07 7.638e-07 -6.118 -6.117 0.001 (0)
C(4) 6.090e-03
HCO3- 4.885e-03 4.479e-03 -2.311 -2.349 -0.038 24.37
CO2 1.091e-03 1.093e-03 -2.962 -2.961 0.001 (0)
CaHCO3+ 1.052e-04 9.645e-05 -3.978 -4.016 -0.038 (0)
CaCO3 5.478e-06 5.488e-06 -5.261 -5.261 0.001 (0)
CO3-2 2.740e-06 1.935e-06 -5.562 -5.713 -0.151 -3.46
Ca 2.502e-03
Ca+2 2.391e-03 1.688e-03 -2.621 -2.773 -0.151 -17.51
CaHCO3+ 1.052e-04 9.645e-05 -3.978 -4.016 -0.038 (0)
CaCO3 5.478e-06 5.488e-06 -5.261 -5.261 0.001 (0)
CaOH+ 2.823e-09 2.581e-09 -8.549 -8.588 -0.039 (0)
H(0) 1.836e-10
H2 9.178e-11 9.194e-11 -10.037 -10.037 0.001 (0)
N(-3) 2.695e-06
NH4+ 2.682e-06 2.442e-06 -5.572 -5.612 -0.041 (0)
NH3 1.280e-08 1.282e-08 -7.893 -7.892 0.001 (0)
N(0) 3.893e-08
N2 1.947e-08 1.950e-08 -7.711 -7.710 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.491 -61.531 -0.040 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.174 -83.214 -0.040 29.07
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.308 -72.307 0.001 (0)
------------------------------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.
2.000e-03 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+01 liters
Molar volume: 3.78e+02 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -2.96 1.107e-03 1.371e-21 1.049e-03 1.049e-03
CO2(g) -1.49 3.258e-02 2.997e-02 3.088e-02 9.115e-04
H2O(g) -1.51 3.090e-02 2.929e-02 2.929e-02 -2.215e-08
N2(g) -4.15 7.118e-05 0.000e+00 6.746e-05 6.746e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.110e-03 6.110e-03
Ca 2.502e-03 2.502e-03
N 5.071e-06 5.071e-06
----------------------------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-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.009e-03
Total CO2 (mol/kg) = 6.109e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.110127e+02
Total O = 5.552104e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.193e-07 1.101e-07 -6.923 -6.958 -0.035 0.00
OH- 9.959e-08 9.091e-08 -7.002 -7.041 -0.040 (0)
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 1.525e-06
CH4 1.525e-06 1.528e-06 -5.817 -5.816 0.001 (0)
C(4) 6.109e-03
HCO3- 4.888e-03 4.481e-03 -2.311 -2.349 -0.038 24.37
CO2 1.107e-03 1.109e-03 -2.956 -2.955 0.001 (0)
CaHCO3+ 1.053e-04 9.649e-05 -3.978 -4.016 -0.038 (0)
CaCO3 5.403e-06 5.412e-06 -5.267 -5.267 0.001 (0)
CO3-2 2.702e-06 1.909e-06 -5.568 -5.719 -0.151 -3.46
Ca 2.502e-03
Ca+2 2.391e-03 1.688e-03 -2.621 -2.773 -0.151 -17.51
CaHCO3+ 1.053e-04 9.649e-05 -3.978 -4.016 -0.038 (0)
CaCO3 5.403e-06 5.412e-06 -5.267 -5.267 0.001 (0)
CaOH+ 2.782e-09 2.544e-09 -8.556 -8.595 -0.039 (0)
H(0) 2.175e-10
H2 1.087e-10 1.089e-10 -9.964 -9.963 0.001 (0)
N(-3) 4.993e-06
NH4+ 4.970e-06 4.526e-06 -5.304 -5.344 -0.041 (0)
NH3 2.339e-08 2.342e-08 -7.631 -7.630 0.001 (0)
N(0) 7.810e-08
N2 3.905e-08 3.911e-08 -7.408 -7.408 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.456 -61.496 -0.040 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.214 -83.254 -0.040 29.07
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.455 -72.454 0.001 (0)
------------------------------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.
3.000e-03 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+01 liters
Molar volume: 3.72e+02 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -2.78 1.660e-03 1.371e-21 1.574e-03 1.574e-03
CO2(g) -1.48 3.307e-02 2.997e-02 3.134e-02 1.367e-03
H2O(g) -1.51 3.090e-02 2.929e-02 2.929e-02 -3.293e-08
N2(g) -3.97 1.069e-04 0.000e+00 1.013e-04 1.013e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.130e-03 6.129e-03
Ca 2.502e-03 2.502e-03
N 7.304e-06 7.304e-06
----------------------------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-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.011e-03
Total CO2 (mol/kg) = 6.127e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.110128e+02
Total O = 5.552113e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.210e-07 1.117e-07 -6.917 -6.952 -0.035 0.00
OH- 9.819e-08 8.963e-08 -7.008 -7.048 -0.040 (0)
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 2.288e-06
CH4 2.288e-06 2.292e-06 -5.641 -5.640 0.001 (0)
C(4) 6.127e-03
HCO3- 4.890e-03 4.483e-03 -2.311 -2.348 -0.038 24.37
CO2 1.124e-03 1.126e-03 -2.949 -2.949 0.001 (0)
CaHCO3+ 1.053e-04 9.653e-05 -3.978 -4.015 -0.038 (0)
CaCO3 5.329e-06 5.338e-06 -5.273 -5.273 0.001 (0)
CO3-2 2.666e-06 1.883e-06 -5.574 -5.725 -0.151 -3.46
Ca 2.502e-03
Ca+2 2.392e-03 1.688e-03 -2.621 -2.773 -0.151 -17.51
CaHCO3+ 1.053e-04 9.653e-05 -3.978 -4.015 -0.038 (0)
CaCO3 5.329e-06 5.338e-06 -5.273 -5.273 0.001 (0)
CaOH+ 2.743e-09 2.508e-09 -8.562 -8.601 -0.039 (0)
H(0) 2.398e-10
H2 1.199e-10 1.201e-10 -9.921 -9.920 0.001 (0)
N(-3) 7.187e-06
NH4+ 7.153e-06 6.514e-06 -5.145 -5.186 -0.041 (0)
NH3 3.319e-08 3.324e-08 -7.479 -7.478 0.001 (0)
N(0) 1.173e-07
N2 5.866e-08 5.876e-08 -7.232 -7.231 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.438 -61.478 -0.040 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.237 -83.278 -0.040 29.07
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.540 -72.539 0.001 (0)
------------------------------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.
4.000e-03 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+01 liters
Molar volume: 3.66e+02 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -2.65 2.214e-03 1.371e-21 2.098e-03 2.098e-03
CO2(g) -1.47 3.355e-02 2.997e-02 3.180e-02 1.823e-03
H2O(g) -1.51 3.090e-02 2.929e-02 2.929e-02 -4.365e-08
N2(g) -3.85 1.427e-04 0.000e+00 1.353e-04 1.353e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.149e-03 6.149e-03
Ca 2.502e-03 2.502e-03
N 9.484e-06 9.483e-06
----------------------------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-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.014e-03
Total CO2 (mol/kg) = 6.146e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.08
Electrical balance (eq) = -1.078e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.110129e+02
Total O = 5.552121e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.227e-07 1.132e-07 -6.911 -6.946 -0.035 0.00
OH- 9.683e-08 8.839e-08 -7.014 -7.054 -0.040 (0)
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 3.051e-06
CH4 3.051e-06 3.056e-06 -5.516 -5.515 0.001 (0)
C(4) 6.146e-03
HCO3- 4.892e-03 4.485e-03 -2.310 -2.348 -0.038 24.37
CO2 1.140e-03 1.142e-03 -2.943 -2.942 0.001 (0)
CaHCO3+ 1.053e-04 9.657e-05 -3.977 -4.015 -0.038 (0)
CaCO3 5.257e-06 5.266e-06 -5.279 -5.279 0.001 (0)
CO3-2 2.630e-06 1.857e-06 -5.580 -5.731 -0.151 -3.46
Ca 2.502e-03
Ca+2 2.392e-03 1.688e-03 -2.621 -2.773 -0.151 -17.51
CaHCO3+ 1.053e-04 9.657e-05 -3.977 -4.015 -0.038 (0)
CaCO3 5.257e-06 5.266e-06 -5.279 -5.279 0.001 (0)
CaOH+ 2.705e-09 2.473e-09 -8.568 -8.607 -0.039 (0)
H(0) 2.568e-10
H2 1.284e-10 1.286e-10 -9.891 -9.891 0.001 (0)
N(-3) 9.327e-06
NH4+ 9.285e-06 8.455e-06 -5.032 -5.073 -0.041 (0)
NH3 4.248e-08 4.255e-08 -7.372 -7.371 0.001 (0)
N(0) 1.566e-07
N2 7.829e-08 7.842e-08 -7.106 -7.106 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.426 -61.466 -0.040 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.255 -83.295 -0.040 29.07
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.599 -72.599 0.001 (0)
------------------------------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.
8.000e-03 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+01 liters
Molar volume: 3.44e+02 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -2.35 4.428e-03 1.371e-21 4.197e-03 4.197e-03
CO2(g) -1.45 3.547e-02 2.997e-02 3.362e-02 3.647e-03
H2O(g) -1.51 3.090e-02 2.929e-02 2.929e-02 -8.633e-08
N2(g) -3.54 2.859e-04 0.000e+00 2.710e-04 2.710e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.226e-03 6.226e-03
Ca 2.502e-03 2.502e-03
N 1.801e-05 1.801e-05
----------------------------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) = 0.99737
Activity of water = 1.000
Ionic strength = 7.301e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.022e-03
Total CO2 (mol/kg) = 6.220e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.08
Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.110133e+02
Total O = 5.552157e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.295e-07 1.195e-07 -6.888 -6.923 -0.035 0.00
OH- 9.174e-08 8.374e-08 -7.037 -7.077 -0.040 (0)
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 6.102e-06
CH4 6.102e-06 6.113e-06 -5.214 -5.214 0.001 (0)
C(4) 6.220e-03
HCO3- 4.901e-03 4.493e-03 -2.310 -2.347 -0.038 24.37
CO2 1.206e-03 1.208e-03 -2.919 -2.918 0.001 (0)
CaHCO3+ 1.055e-04 9.673e-05 -3.977 -4.014 -0.038 (0)
CaCO3 4.989e-06 4.997e-06 -5.302 -5.301 0.001 (0)
CO3-2 2.497e-06 1.763e-06 -5.603 -5.754 -0.151 -3.46
Ca 2.502e-03
Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.151 -17.51
CaHCO3+ 1.055e-04 9.673e-05 -3.977 -4.014 -0.038 (0)
CaCO3 4.989e-06 4.997e-06 -5.302 -5.301 0.001 (0)
CaOH+ 2.563e-09 2.343e-09 -8.591 -8.630 -0.039 (0)
H(0) 3.011e-10
H2 1.506e-10 1.508e-10 -9.822 -9.822 0.001 (0)
N(-3) 1.769e-05
NH4+ 1.762e-05 1.604e-05 -4.754 -4.795 -0.041 (0)
NH3 7.636e-08 7.649e-08 -7.117 -7.116 0.001 (0)
N(0) 3.137e-07
N2 1.569e-07 1.571e-07 -6.805 -6.804 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.402 -61.442 -0.040 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.301 -83.341 -0.040 29.07
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.738 -72.737 0.001 (0)
------------------------------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.
1.600e-02 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+01 liters
Molar volume: 3.07e+02 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -2.05 8.857e-03 1.371e-21 8.395e-03 8.395e-03
CO2(g) -1.41 3.932e-02 2.997e-02 3.727e-02 7.295e-03
H2O(g) -1.51 3.090e-02 2.929e-02 2.929e-02 -1.717e-07
N2(g) -3.24 5.723e-04 0.000e+00 5.424e-04 5.424e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.380e-03 6.380e-03
Ca 2.502e-03 2.502e-03
N 3.512e-05 3.512e-05
----------------------------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-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.039e-03
Total CO2 (mol/kg) = 6.368e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.10
Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.110142e+02
Total O = 5.552227e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.430e-07 1.320e-07 -6.845 -6.879 -0.035 0.00
OH- 8.306e-08 7.581e-08 -7.081 -7.120 -0.040 (0)
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 1.221e-05
CH4 1.221e-05 1.223e-05 -4.913 -4.913 0.001 (0)
C(4) 6.368e-03
HCO3- 4.919e-03 4.509e-03 -2.308 -2.346 -0.038 24.37
CO2 1.336e-03 1.339e-03 -2.874 -2.873 0.001 (0)
CaHCO3+ 1.059e-04 9.704e-05 -3.975 -4.013 -0.038 (0)
CaCO3 4.531e-06 4.539e-06 -5.344 -5.343 0.001 (0)
CO3-2 2.269e-06 1.602e-06 -5.644 -5.795 -0.151 -3.46
Ca 2.502e-03
Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.51
CaHCO3+ 1.059e-04 9.704e-05 -3.975 -4.013 -0.038 (0)
CaCO3 4.531e-06 4.539e-06 -5.344 -5.343 0.001 (0)
CaOH+ 2.319e-09 2.120e-09 -8.635 -8.674 -0.039 (0)
H(0) 3.490e-10
H2 1.745e-10 1.748e-10 -9.758 -9.757 0.001 (0)
N(-3) 3.449e-05
NH4+ 3.436e-05 3.128e-05 -4.464 -4.505 -0.041 (0)
NH3 1.348e-07 1.350e-07 -6.870 -6.870 0.001 (0)
N(0) 6.279e-07
N2 3.140e-07 3.145e-07 -6.503 -6.502 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.391 -61.431 -0.040 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.353 -83.393 -0.040 29.07
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.866 -72.865 0.001 (0)
------------------------------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.
3.200e-02 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+01 liters
Molar volume: 2.53e+02 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -1.75 1.771e-02 1.371e-21 1.679e-02 1.679e-02
CO2(g) -1.33 4.702e-02 2.997e-02 4.456e-02 1.459e-02
H2O(g) -1.51 3.090e-02 2.929e-02 2.929e-02 -3.441e-07
N2(g) -2.94 1.144e-03 0.000e+00 1.084e-03 1.084e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.691e-03 6.691e-03
Ca 2.502e-03 2.502e-03
N 7.143e-05 7.143e-05
----------------------------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-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.074e-03
Total CO2 (mol/kg) = 6.666e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.13
Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.110160e+02
Total O = 5.552368e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.698e-07 1.567e-07 -6.770 -6.805 -0.035 0.00
OH- 6.999e-08 6.386e-08 -7.155 -7.195 -0.040 (0)
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 2.441e-05
CH4 2.441e-05 2.445e-05 -4.612 -4.612 0.001 (0)
C(4) 6.666e-03
HCO3- 4.956e-03 4.542e-03 -2.305 -2.343 -0.038 24.37
CO2 1.598e-03 1.601e-03 -2.796 -2.796 0.001 (0)
CaHCO3+ 1.066e-04 9.768e-05 -3.972 -4.010 -0.038 (0)
CaCO3 3.842e-06 3.848e-06 -5.415 -5.415 0.001 (0)
CO3-2 1.927e-06 1.359e-06 -5.715 -5.867 -0.152 -3.46
Ca 2.502e-03
Ca+2 2.392e-03 1.686e-03 -2.621 -2.773 -0.152 -17.51
CaHCO3+ 1.066e-04 9.768e-05 -3.972 -4.010 -0.038 (0)
CaCO3 3.842e-06 3.848e-06 -5.415 -5.415 0.001 (0)
CaOH+ 1.953e-09 1.785e-09 -8.709 -8.748 -0.039 (0)
H(0) 3.969e-10
H2 1.985e-10 1.988e-10 -9.702 -9.702 0.001 (0)
N(-3) 7.017e-05
NH4+ 6.994e-05 6.367e-05 -4.155 -4.196 -0.041 (0)
NH3 2.311e-07 2.315e-07 -6.636 -6.635 0.001 (0)
N(0) 1.255e-06
N2 6.276e-07 6.286e-07 -6.202 -6.202 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.398 -61.439 -0.040 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.417 -83.457 -0.040 29.07
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.978 -72.977 0.001 (0)
------------------------------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.
6.400e-02 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+01 liters
Molar volume: 1.87e+02 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -1.45 3.542e-02 1.371e-21 3.357e-02 3.357e-02
CO2(g) -1.20 6.240e-02 2.997e-02 5.915e-02 2.918e-02
H2O(g) -1.51 3.090e-02 2.929e-02 2.929e-02 -6.976e-07
N2(g) -2.64 2.282e-03 0.000e+00 2.163e-03 2.163e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.320e-03 7.320e-03
Ca 2.502e-03 2.502e-03
N 1.535e-04 1.535e-04
----------------------------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) = 0.99739
Activity of water = 1.000
Ionic strength = 7.433e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.155e-03
Total CO2 (mol/kg) = 7.271e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.17
Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.110196e+02
Total O = 5.552651e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.219e-07 2.047e-07 -6.654 -6.689 -0.035 0.00
OH- 5.360e-08 4.889e-08 -7.271 -7.311 -0.040 (0)
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 4.881e-05
CH4 4.881e-05 4.890e-05 -4.311 -4.311 0.001 (0)
C(4) 7.271e-03
HCO3- 5.038e-03 4.615e-03 -2.298 -2.336 -0.038 24.37
CO2 2.121e-03 2.125e-03 -2.673 -2.673 0.001 (0)
CaHCO3+ 1.081e-04 9.905e-05 -3.966 -4.004 -0.038 (0)
CaCO3 2.982e-06 2.987e-06 -5.525 -5.525 0.001 (0)
CO3-2 1.501e-06 1.057e-06 -5.824 -5.976 -0.152 -3.46
Ca 2.502e-03
Ca+2 2.391e-03 1.682e-03 -2.621 -2.774 -0.153 -17.51
CaHCO3+ 1.081e-04 9.905e-05 -3.966 -4.004 -0.038 (0)
CaCO3 2.982e-06 2.987e-06 -5.525 -5.525 0.001 (0)
CaOH+ 1.493e-09 1.364e-09 -8.826 -8.865 -0.039 (0)
H(0) 4.397e-10
H2 2.199e-10 2.202e-10 -9.658 -9.657 0.001 (0)
N(-3) 1.509e-04
NH4+ 1.506e-04 1.370e-04 -3.822 -3.863 -0.041 (0)
NH3 3.807e-07 3.813e-07 -6.419 -6.419 0.001 (0)
N(0) 2.504e-06
N2 1.252e-06 1.254e-06 -5.902 -5.902 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.431 -61.471 -0.040 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.494 -83.534 -0.040 29.07
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.067 -73.066 0.001 (0)
------------------------------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.
1.250e-01 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+01 liters
Molar volume: 1.25e+02 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -1.16 6.917e-02 1.371e-21 6.556e-02 6.556e-02
CO2(g) -1.04 9.172e-02 2.997e-02 8.694e-02 5.696e-02
H2O(g) -1.51 3.090e-02 2.929e-02 2.929e-02 -1.398e-06
N2(g) -2.35 4.438e-03 0.000e+00 4.206e-03 4.206e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.545e-03 8.546e-03
Ca 2.502e-03 2.502e-03
N 3.375e-04 3.375e-04
----------------------------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) = 0.99740
Activity of water = 1.000
Ionic strength = 7.610e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.336e-03
Total CO2 (mol/kg) = 8.450e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.27
Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110264e+02
Total O = 5.553193e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 3.154e-07 2.908e-07 -6.501 -6.536 -0.035 0.00
OH- 3.778e-08 3.442e-08 -7.423 -7.463 -0.040 (0)
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 9.531e-05
CH4 9.531e-05 9.548e-05 -4.021 -4.020 0.001 (0)
C(4) 8.450e-03
HCO3- 5.218e-03 4.776e-03 -2.282 -2.321 -0.038 24.37
CO2 3.117e-03 3.123e-03 -2.506 -2.505 0.001 (0)
CaHCO3+ 1.115e-04 1.020e-04 -3.953 -3.991 -0.038 (0)
CaCO3 2.163e-06 2.167e-06 -5.665 -5.664 0.001 (0)
CO3-2 1.098e-06 7.703e-07 -5.959 -6.113 -0.154 -3.45
Ca 2.502e-03
Ca+2 2.388e-03 1.674e-03 -2.622 -2.776 -0.154 -17.50
CaHCO3+ 1.115e-04 1.020e-04 -3.953 -3.991 -0.038 (0)
CaCO3 2.163e-06 2.167e-06 -5.665 -5.664 0.001 (0)
CaOH+ 1.047e-09 9.555e-10 -8.980 -9.020 -0.040 (0)
H(0) 4.721e-10
H2 2.360e-10 2.364e-10 -9.627 -9.626 0.001 (0)
N(-3) 3.326e-04
NH4+ 3.320e-04 3.018e-04 -3.479 -3.520 -0.041 (0)
NH3 5.905e-07 5.915e-07 -6.229 -6.228 0.001 (0)
N(0) 4.869e-06
N2 2.434e-06 2.439e-06 -5.614 -5.613 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.485 -61.526 -0.041 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.579 -83.620 -0.041 29.07
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.128 -73.128 0.001 (0)
------------------------------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.
2.500e-01 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+01 liters
Molar volume: 7.42e+01 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.86 1.383e-01 1.371e-21 1.311e-01 1.311e-01
CO2(g) -0.82 1.518e-01 2.997e-02 1.438e-01 1.139e-01
H2O(g) -1.51 3.090e-02 2.929e-02 2.928e-02 -2.896e-06
N2(g) -2.05 8.819e-03 0.000e+00 8.359e-03 8.359e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.112e-02 1.112e-02
Ca 2.502e-03 2.502e-03
N 7.817e-04 7.819e-04
----------------------------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) = 0.99743
Activity of water = 1.000
Ionic strength = 8.034e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.775e-03
Total CO2 (mol/kg) = 1.093e-02
Temperature (deg C) = 25.00
Pressure (atm) = 0.42
Electrical balance (eq) = -1.131e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110406e+02
Total O = 5.554313e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 4.837e-07 4.451e-07 -6.315 -6.351 -0.036 0.00
OH- 2.473e-08 2.248e-08 -7.607 -7.648 -0.041 (0)
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.905e-04
CH4 1.905e-04 1.909e-04 -3.720 -3.719 0.001 (0)
C(4) 1.093e-02
HCO3- 5.651e-03 5.161e-03 -2.248 -2.287 -0.039 24.37
CO2 5.157e-03 5.167e-03 -2.288 -2.287 0.001 (0)
CaHCO3+ 1.193e-04 1.090e-04 -3.923 -3.963 -0.039 (0)
CaCO3 1.509e-06 1.512e-06 -5.821 -5.820 0.001 (0)
CO3-2 7.815e-07 5.437e-07 -6.107 -6.265 -0.158 -3.45
Ca 2.502e-03
Ca+2 2.381e-03 1.655e-03 -2.623 -2.781 -0.158 -17.50
CaHCO3+ 1.193e-04 1.090e-04 -3.923 -3.963 -0.039 (0)
CaCO3 1.509e-06 1.512e-06 -5.821 -5.820 0.001 (0)
CaOH+ 6.775e-10 6.170e-10 -9.169 -9.210 -0.041 (0)
H(0) 4.949e-10
H2 2.474e-10 2.479e-10 -9.607 -9.606 0.001 (0)
N(-3) 7.721e-04
NH4+ 7.712e-04 6.992e-04 -3.113 -3.155 -0.043 (0)
NH3 8.935e-07 8.952e-07 -6.049 -6.048 0.001 (0)
N(0) 9.675e-06
N2 4.837e-06 4.846e-06 -5.315 -5.315 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.550 -61.592 -0.042 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.665 -83.707 -0.042 29.07
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.170 -73.169 0.001 (0)
------------------------------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.
5.000e-01 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+01 liters
Molar volume: 4.10e+01 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.56 2.765e-01 1.371e-21 2.621e-01 2.621e-01
CO2(g) -0.57 2.718e-01 2.997e-02 2.576e-01 2.276e-01
H2O(g) -1.51 3.089e-02 2.929e-02 2.928e-02 -5.990e-06
N2(g) -1.76 1.753e-02 0.000e+00 1.661e-02 1.661e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.637e-02 1.637e-02
Ca 2.501e-03 2.502e-03
N 1.771e-03 1.771e-03
----------------------------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) = 0.99749
Activity of water = 1.000
Ionic strength = 8.979e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 6.754e-03
Total CO2 (mol/kg) = 1.598e-02
Temperature (deg C) = 25.00
Pressure (atm) = 0.65
Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.110691e+02
Total O = 5.556564e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.461e-07 6.841e-07 -6.127 -6.165 -0.038 0.00
OH- 1.617e-08 1.463e-08 -7.791 -7.835 -0.044 (0)
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
C(-4) 3.809e-04
CH4 3.809e-04 3.817e-04 -3.419 -3.418 0.001 (0)
C(4) 1.598e-02
CO2 9.233e-03 9.252e-03 -2.035 -2.034 0.001 (0)
HCO3- 6.614e-03 6.013e-03 -2.180 -2.221 -0.041 24.38
CaHCO3+ 1.362e-04 1.239e-04 -3.866 -3.907 -0.041 (0)
CaCO3 1.116e-06 1.118e-06 -5.952 -5.952 0.001 (0)
CO3-2 6.031e-07 4.122e-07 -6.220 -6.385 -0.165 -3.43
Ca 2.501e-03
Ca+2 2.364e-03 1.614e-03 -2.626 -2.792 -0.166 -17.48
CaHCO3+ 1.362e-04 1.239e-04 -3.866 -3.907 -0.041 (0)
CaCO3 1.116e-06 1.118e-06 -5.952 -5.952 0.001 (0)
CaOH+ 4.320e-10 3.915e-10 -9.365 -9.407 -0.043 (0)
H(0) 5.086e-10
H2 2.543e-10 2.548e-10 -9.595 -9.594 0.001 (0)
N(-3) 1.752e-03
NH4+ 1.750e-03 1.579e-03 -2.757 -2.802 -0.045 (0)
NH3 1.312e-06 1.315e-06 -5.882 -5.881 0.001 (0)
N(0) 1.923e-05
N2 9.613e-06 9.633e-06 -5.017 -5.016 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.604 -61.648 -0.044 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.730 -83.774 -0.044 29.08
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.194 -73.193 0.001 (0)
------------------------------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.
1.000e+00 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+01 liters
Molar volume: 2.16e+01 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.26 5.529e-01 1.371e-21 5.241e-01 5.241e-01
CO2(g) -0.29 5.117e-01 2.997e-02 4.851e-01 4.551e-01
H2O(g) -1.51 3.089e-02 2.929e-02 2.928e-02 -9.250e-06
N2(g) -1.46 3.493e-02 0.000e+00 3.311e-02 3.311e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.688e-02 2.690e-02
Ca 2.500e-03 2.502e-03
N 3.778e-03 3.781e-03
----------------------------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) = 0.99762
Activity of water = 0.999
Ionic strength = 1.090e-02
Mass of water (kg) = 1.001e+00
Total alkalinity (eq/kg) = 8.740e-03
Total CO2 (mol/kg) = 2.612e-02
Temperature (deg C) = 25.00
Pressure (atm) = 1.14
Electrical balance (eq) = -1.081e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.111261e+02
Total O = 5.561070e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.101e-06 1.002e-06 -5.958 -5.999 -0.041 0.00
OH- 1.114e-08 9.982e-09 -7.953 -8.001 -0.047 (0)
H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07
C(-4) 7.616e-04
CH4 7.616e-04 7.635e-04 -3.118 -3.117 0.001 (0)
C(4) 2.612e-02
CO2 1.738e-02 1.742e-02 -1.760 -1.759 0.001 (0)
HCO3- 8.568e-03 7.727e-03 -2.067 -2.112 -0.045 24.39
CaHCO3+ 1.684e-04 1.519e-04 -3.774 -3.818 -0.045 (0)
CaCO3 9.336e-07 9.359e-07 -6.030 -6.029 0.001 (0)
CO3-2 5.466e-07 3.616e-07 -6.262 -6.442 -0.179 -3.39
Ca 2.500e-03
Ca+2 2.331e-03 1.541e-03 -2.633 -2.812 -0.180 -17.44
CaHCO3+ 1.684e-04 1.519e-04 -3.774 -3.818 -0.045 (0)
CaCO3 9.336e-07 9.359e-07 -6.030 -6.029 0.001 (0)
CaOH+ 2.838e-10 2.550e-10 -9.547 -9.594 -0.046 (0)
H(0) 5.160e-10
H2 2.580e-10 2.587e-10 -9.588 -9.587 0.001 (0)
N(-3) 3.740e-03
NH4+ 3.738e-03 3.339e-03 -2.427 -2.476 -0.049 (0)
NH3 1.894e-06 1.899e-06 -5.723 -5.722 0.001 (0)
N(0) 3.830e-05
N2 1.915e-05 1.920e-05 -4.718 -4.717 0.001 (0)
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.626 -61.674 -0.048 (0)
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.759 -83.807 -0.048 29.09
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.207 -73.206 0.001 (0)
------------------------------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.
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End of run.
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