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iphreeqc/phreeqc3-examples/ex7.out
Scott Charlton d5345a7aee Add 'phreeqc3-examples/' from commit 'e977363da4c1ae1708ebddca38d5312b6813a337' 
git-subtree-dir: phreeqc3-examples
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2018-07-31 16:55:50 -06:00

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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 (µS/cm, 25°C) = 0
Density (g/cm³) = 0.99704
Volume (L) = 1.00297
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.007e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.217e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60
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- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14
H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
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 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -22.05 -25.15 -3.10 H2
H2O(g) -1.50 0.00 1.50 H2O
O2(g) -39.19 -42.08 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
-----------------------------------------
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 6.070e-03 6.070e-03
Ca 2.502e-03 2.502e-03
----------------------------Description of solution----------------------------
pH = 6.971 Charge balance
pe = -1.249 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 444
Density (g/cm³) = 0.99738
Volume (L) = 1.00304
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.282e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.004e-03
Total CO2 (mol/kg) = 6.070e-03
Temperature (°C) = 25.00
Electrical balance (eq) = -1.216e-09
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+ 1.158e-07 1.069e-07 -6.936 -6.971 -0.035 0.00
OH- 1.037e-07 9.467e-08 -6.984 -7.024 -0.040 -4.05
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 4.446e-25
CH4 4.446e-25 4.453e-25 -24.352 -24.351 0.001 35.46
C(4) 6.070e-03
HCO3- 4.882e-03 4.475e-03 -2.311 -2.349 -0.038 24.75
CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43
CaHCO3+ 1.050e-04 9.634e-05 -3.979 -4.016 -0.037 9.71
CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001 -14.60
CO3-2 2.781e-06 1.963e-06 -5.556 -5.707 -0.151 -5.07
(CO2)2 2.121e-08 2.125e-08 -7.673 -7.673 0.001 68.87
Ca 2.502e-03
Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.151 -17.97
CaHCO3+ 1.050e-04 9.634e-05 -3.979 -4.016 -0.037 9.71
CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001 -14.60
CaOH+ 2.865e-09 2.619e-09 -8.543 -8.582 -0.039 (0)
H(0) 5.092e-15
H2 2.546e-15 2.550e-15 -14.594 -14.593 0.001 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.194 -63.193 0.001 30.40
------------------------------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) -21.55 -24.35 -2.80 CH4
CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
H2(g) -11.49 -14.59 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -60.30 -63.19 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
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"
-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"
-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 7.070e-03 7.070e-03
Ca 2.502e-03 2.502e-03
N 7.000e-05 7.000e-05
----------------------------Description of solution----------------------------
pH = 6.832 Charge balance
pe = -3.723 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 447
Density (g/cm³) = 0.99738
Volume (L) = 1.00306
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.353e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.074e-03
Total CO2 (mol/kg) = 6.570e-03
Temperature (°C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
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 -6.832 -0.035 0.00
OH- 7.526e-08 6.867e-08 -7.123 -7.163 -0.040 -4.05
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 5.001e-04
CH4 5.001e-04 5.009e-04 -3.301 -3.300 0.001 35.46
C(4) 6.570e-03
HCO3- 4.955e-03 4.540e-03 -2.305 -2.343 -0.038 24.75
CO2 1.502e-03 1.505e-03 -2.823 -2.823 0.001 34.43
CaHCO3+ 1.064e-04 9.760e-05 -3.973 -4.011 -0.037 9.71
CaCO3 4.083e-06 4.090e-06 -5.389 -5.388 0.001 -14.60
CO3-2 2.050e-06 1.445e-06 -5.688 -5.840 -0.152 -5.06
(CO2)2 4.148e-08 4.156e-08 -7.382 -7.381 0.001 68.87
Ca 2.502e-03
Ca+2 2.392e-03 1.685e-03 -2.621 -2.773 -0.152 -17.97
CaHCO3+ 1.064e-04 9.760e-05 -3.973 -4.011 -0.037 9.71
CaCO3 4.083e-06 4.090e-06 -5.389 -5.388 0.001 -14.60
CaOH+ 2.076e-09 1.897e-09 -8.683 -8.722 -0.039 (0)
H(0) 8.575e-10
H2 4.288e-10 4.295e-10 -9.368 -9.367 0.001 28.61
N(-3) 6.986e-05
NH4+ 6.962e-05 6.337e-05 -4.157 -4.198 -0.041 (0)
NH3 2.446e-07 2.450e-07 -6.612 -6.611 0.001 (0)
N(0) 1.393e-07
N2 6.967e-08 6.979e-08 -7.157 -7.156 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.351 -62.391 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.704 -84.744 -0.040 29.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.647 -73.646 0.001 30.40
------------------------------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) -0.50 -3.30 -2.80 CH4
CO2(g) -1.35 -2.82 -1.47 CO2
H2(g) -6.27 -9.37 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.98 -7.16 -3.18 N2
NH3(g) -8.38 -6.61 1.77 NH3
O2(g) -70.75 -73.65 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 8.070e-03 8.070e-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 (µS/cm, 25°C) = 449
Density (g/cm³) = 0.99738
Volume (L) = 1.00310
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.422e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.144e-03
Total CO2 (mol/kg) = 7.070e-03
Temperature (°C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
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- 5.939e-08 5.416e-08 -7.226 -7.266 -0.040 -4.05
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.000e-03
CH4 1.000e-03 1.002e-03 -3.000 -2.999 0.001 35.46
C(4) 7.070e-03
HCO3- 5.026e-03 4.604e-03 -2.299 -2.337 -0.038 24.75
CO2 1.931e-03 1.934e-03 -2.714 -2.713 0.001 34.43
CaHCO3+ 1.077e-04 9.880e-05 -3.968 -4.005 -0.038 9.71
CaCO3 3.260e-06 3.265e-06 -5.487 -5.486 0.001 -14.60
CO3-2 1.642e-06 1.156e-06 -5.785 -5.937 -0.152 -5.06
(CO2)2 6.856e-08 6.868e-08 -7.164 -7.163 0.001 68.87
Ca 2.502e-03
Ca+2 2.391e-03 1.682e-03 -2.621 -2.774 -0.153 -17.97
CaHCO3+ 1.077e-04 9.880e-05 -3.968 -4.005 -0.038 9.71
CaCO3 3.260e-06 3.265e-06 -5.487 -5.486 0.001 -14.60
CaOH+ 1.635e-09 1.494e-09 -8.786 -8.826 -0.039 (0)
H(0) 9.577e-10
H2 4.788e-10 4.797e-10 -9.320 -9.319 0.001 28.61
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) 2.492e-07
N2 1.246e-07 1.248e-07 -6.904 -6.904 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.399 -62.440 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.800 -84.841 -0.041 29.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.743 -73.742 0.001 30.40
------------------------------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) -0.20 -3.00 -2.80 CH4
CO2(g) -1.25 -2.71 -1.47 CO2
H2(g) -6.22 -9.32 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.73 -6.90 -3.18 N2
NH3(g) -8.18 -6.41 1.77 NH3
O2(g) -70.85 -73.74 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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
----------------Fixed-pressure gas phase 1 dissolved completely----------------
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.070e-03 9.070e-03
Ca 2.502e-03 2.502e-03
N 2.100e-04 2.100e-04
----------------------------Description of solution----------------------------
pH = 6.647 Charge balance
pe = -3.574 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 452
Density (g/cm³) = 0.99738
Volume (L) = 1.00313
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.491e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.214e-03
Total CO2 (mol/kg) = 7.570e-03
Temperature (°C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110191e+02
Total O = 5.552386e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.443e-07 2.253e-07 -6.612 -6.647 -0.035 0.00
OH- 4.926e-08 4.491e-08 -7.307 -7.348 -0.040 -4.05
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.500e-03
CH4 1.500e-03 1.503e-03 -2.824 -2.823 0.001 35.46
C(4) 7.570e-03
HCO3- 5.096e-03 4.666e-03 -2.293 -2.331 -0.038 24.75
CO2 2.360e-03 2.364e-03 -2.627 -2.626 0.001 34.43
CaHCO3+ 1.090e-04 9.997e-05 -3.962 -4.000 -0.038 9.71
CaCO3 2.735e-06 2.740e-06 -5.563 -5.562 0.001 -14.60
CO3-2 1.382e-06 9.713e-07 -5.860 -6.013 -0.153 -5.06
(CO2)2 1.024e-07 1.026e-07 -6.990 -6.989 0.001 68.87
Ca 2.502e-03
Ca+2 2.390e-03 1.679e-03 -2.622 -2.775 -0.153 -17.97
CaHCO3+ 1.090e-04 9.997e-05 -3.962 -4.000 -0.038 9.71
CaCO3 2.735e-06 2.740e-06 -5.563 -5.562 0.001 -14.60
CaOH+ 1.354e-09 1.236e-09 -8.868 -8.908 -0.039 (0)
H(0) 1.008e-09
H2 5.040e-10 5.048e-10 -9.298 -9.297 0.001 28.61
N(-3) 2.097e-04
NH4+ 2.092e-04 1.903e-04 -3.679 -3.721 -0.041 (0)
NH3 4.803e-07 4.812e-07 -6.318 -6.318 0.001 (0)
N(0) 3.309e-07
N2 1.654e-07 1.657e-07 -6.781 -6.781 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.452 -62.493 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.876 -84.916 -0.041 29.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.787 -73.787 0.001 30.40
------------------------------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) -0.02 -2.82 -2.80 CH4
CO2(g) -1.16 -2.63 -1.47 CO2
H2(g) -6.20 -9.30 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.60 -6.78 -3.18 N2
NH3(g) -8.09 -6.32 1.77 NH3
O2(g) -70.89 -73.79 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 (Peng-Robinson calculation)
Gas volume: 1.11e-02 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99723 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.01 9.865e-01 0.998 0.000e+00 4.503e-04 4.503e-04
CO2(g) -1.09 8.152e-02 0.994 0.000e+00 3.721e-05 3.721e-05
H2O(g) -1.50 3.157e-02 0.995 0.000e+00 1.441e-05 1.441e-05
N2(g) -3.44 3.639e-04 1.000 0.000e+00 1.661e-07 1.661e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.583e-03 9.582e-03
Ca 2.502e-03 2.502e-03
N 2.797e-04 2.797e-04
----------------------------Description of solution----------------------------
pH = 6.586 Charge balance
pe = -3.506 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 455
Density (g/cm³) = 0.99738
Volume (L) = 1.00315
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.558e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.283e-03
Total CO2 (mol/kg) = 8.032e-03
Temperature (°C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.110194e+02
Total O = 5.552477e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.813e-07 2.594e-07 -6.551 -6.586 -0.035 0.00
OH- 4.281e-08 3.902e-08 -7.368 -7.409 -0.040 -4.05
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.550e-03
CH4 1.550e-03 1.553e-03 -2.810 -2.809 0.001 35.46
C(4) 8.032e-03
HCO3- 5.165e-03 4.728e-03 -2.287 -2.325 -0.038 24.75
CO2 2.753e-03 2.758e-03 -2.560 -2.559 0.001 34.43
CaHCO3+ 1.103e-04 1.011e-04 -3.957 -3.995 -0.038 9.72
CaCO3 2.403e-06 2.407e-06 -5.619 -5.618 0.001 -14.60
CO3-2 1.218e-06 8.550e-07 -5.914 -6.068 -0.154 -5.06
(CO2)2 1.393e-07 1.396e-07 -6.856 -6.855 0.001 68.87
Ca 2.502e-03
Ca+2 2.389e-03 1.676e-03 -2.622 -2.776 -0.154 -17.96
CaHCO3+ 1.103e-04 1.011e-04 -3.957 -3.995 -0.038 9.72
CaCO3 2.403e-06 2.407e-06 -5.619 -5.618 0.001 -14.60
CaOH+ 1.175e-09 1.072e-09 -8.930 -8.970 -0.040 (0)
H(0) 9.778e-10
H2 4.889e-10 4.898e-10 -9.311 -9.310 0.001 28.61
N(-3) 2.792e-04
NH4+ 2.786e-04 2.533e-04 -3.555 -3.596 -0.041 (0)
NH3 5.556e-07 5.565e-07 -6.255 -6.254 0.001 (0)
N(0) 4.848e-07
N2 2.424e-07 2.428e-07 -6.616 -6.615 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.411 -62.452 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.821 -84.862 -0.041 29.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.761 -73.760 0.001 30.40
------------------------------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 -2.81 -2.80 CH4 Pressure 1.0 atm, phi 0.998
CO2(g) -1.09 -2.56 -1.47 CO2 Pressure 0.1 atm, phi 0.994
H2(g) -6.21 -9.31 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995
N2(g) -3.44 -6.61 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -8.02 -6.25 1.77 NH3
O2(g) -70.87 -73.76 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 (Peng-Robinson calculation)
Gas volume: 6.51e-02 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99710 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.03 9.436e-01 0.998 0.000e+00 2.520e-03 2.520e-03
CO2(g) -0.91 1.238e-01 0.994 0.000e+00 3.307e-04 3.307e-04
H2O(g) -1.50 3.158e-02 0.995 0.000e+00 8.433e-05 8.433e-05
N2(g) -3.01 9.673e-04 1.000 0.000e+00 2.583e-06 2.583e-06
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.122e-02 1.122e-02
Ca 2.502e-03 2.502e-03
N 5.549e-04 5.548e-04
----------------------------Description of solution----------------------------
pH = 6.426 Charge balance
pe = -3.321 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 465
Density (g/cm³) = 0.99741
Volume (L) = 1.00319
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.825e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.558e-03
Total CO2 (mol/kg) = 9.737e-03
Temperature (°C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.110199e+02
Total O = 5.552811e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 4.070e-07 3.749e-07 -6.390 -6.426 -0.036 0.00
OH- 2.967e-08 2.700e-08 -7.528 -7.569 -0.041 -4.05
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.483e-03
CH4 1.483e-03 1.485e-03 -2.829 -2.828 0.001 35.46
C(4) 9.737e-03
HCO3- 5.437e-03 4.970e-03 -2.265 -2.304 -0.039 24.75
CO2 4.182e-03 4.189e-03 -2.379 -2.378 0.001 34.43
CaHCO3+ 1.153e-04 1.055e-04 -3.938 -3.977 -0.038 9.72
CaCO3 1.735e-06 1.739e-06 -5.761 -5.760 0.001 -14.60
CO3-2 8.906e-07 6.218e-07 -6.050 -6.206 -0.156 -5.05
(CO2)2 3.215e-07 3.221e-07 -6.493 -6.492 0.001 68.87
Ca 2.502e-03
Ca+2 2.385e-03 1.664e-03 -2.623 -2.779 -0.156 -17.96
CaHCO3+ 1.153e-04 1.055e-04 -3.938 -3.977 -0.038 9.72
CaCO3 1.735e-06 1.739e-06 -5.761 -5.760 0.001 -14.60
CaOH+ 8.082e-10 7.366e-10 -9.092 -9.133 -0.040 (0)
H(0) 8.710e-10
H2 4.355e-10 4.363e-10 -9.361 -9.360 0.001 28.61
N(-3) 5.536e-04
NH4+ 5.528e-04 5.018e-04 -3.257 -3.299 -0.042 (0)
NH3 7.615e-07 7.628e-07 -6.118 -6.118 0.001 (0)
N(0) 1.288e-06
N2 6.442e-07 6.454e-07 -6.191 -6.190 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.282 -62.324 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.642 -84.684 -0.041 29.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.661 -73.660 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Aragonite -0.65 -8.99 -8.34 CaCO3
Calcite -0.51 -8.99 -8.48 CaCO3
CH4(g) -0.03 -2.83 -2.80 CH4 Pressure 0.9 atm, phi 0.998
CO2(g) -0.91 -2.38 -1.47 CO2 Pressure 0.1 atm, phi 0.994
H2(g) -6.26 -9.36 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995
N2(g) -3.01 -6.19 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.89 -6.12 1.77 NH3
O2(g) -70.77 -73.66 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 (Peng-Robinson calculation)
Gas volume: 1.86e-01 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99689 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.06 8.730e-01 0.998 0.000e+00 6.645e-03 6.645e-03
CO2(g) -0.72 1.928e-01 0.994 0.000e+00 1.467e-03 1.467e-03
H2O(g) -1.50 3.159e-02 0.994 0.000e+00 2.405e-04 2.405e-04
N2(g) -2.58 2.646e-03 1.000 0.000e+00 2.014e-05 2.014e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.396e-02 1.396e-02
Ca 2.502e-03 2.502e-03
N 1.080e-03 1.080e-03
----------------------------Description of solution----------------------------
pH = 6.272 Charge balance
pe = -3.139 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 484
Density (g/cm³) = 0.99747
Volume (L) = 1.00327
Activity of water = 1.000
Ionic strength (mol/kgw) = 8.330e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.080e-03
Total CO2 (mol/kg) = 1.259e-02
Temperature (°C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.110207e+02
Total O = 5.553368e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 5.813e-07 5.342e-07 -6.236 -6.272 -0.037 0.00
OH- 2.087e-08 1.894e-08 -7.680 -7.723 -0.042 -4.04
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
C(-4) 1.372e-03
CH4 1.372e-03 1.374e-03 -2.863 -2.862 0.001 35.46
C(4) 1.259e-02
CO2 6.507e-03 6.520e-03 -2.187 -2.186 0.001 34.43
HCO3- 5.952e-03 5.427e-03 -2.225 -2.265 -0.040 24.76
CaHCO3+ 1.245e-04 1.137e-04 -3.905 -3.944 -0.039 9.72
CaCO3 1.312e-06 1.314e-06 -5.882 -5.881 0.001 -14.60
(CO2)2 7.787e-07 7.802e-07 -6.109 -6.108 0.001 68.87
CO3-2 6.891e-07 4.765e-07 -6.162 -6.322 -0.160 -5.04
Ca 2.502e-03
Ca+2 2.376e-03 1.642e-03 -2.624 -2.785 -0.161 -17.95
CaHCO3+ 1.245e-04 1.137e-04 -3.905 -3.944 -0.039 9.72
CaCO3 1.312e-06 1.314e-06 -5.882 -5.881 0.001 -14.60
CaOH+ 5.609e-10 5.099e-10 -9.251 -9.293 -0.041 (0)
H(0) 7.647e-10
H2 3.823e-10 3.831e-10 -9.418 -9.417 0.001 28.61
N(-3) 1.076e-03
NH4+ 1.075e-03 9.732e-04 -2.968 -3.012 -0.043 (0)
NH3 1.036e-06 1.038e-06 -5.985 -5.984 0.001 (0)
N(0) 3.524e-06
N2 1.762e-06 1.766e-06 -5.754 -5.753 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.132 -62.174 -0.043 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.435 -84.478 -0.043 29.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.548 -73.547 0.001 30.40
------------------------------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 -2.86 -2.80 CH4 Pressure 0.9 atm, phi 0.998
CO2(g) -0.72 -2.19 -1.47 CO2 Pressure 0.2 atm, phi 0.994
H2(g) -6.32 -9.42 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994
N2(g) -2.58 -5.75 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.75 -5.98 1.77 NH3
O2(g) -70.65 -73.55 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 (Peng-Robinson calculation)
Gas volume: 4.67e-01 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99662 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.11 7.772e-01 0.998 0.000e+00 1.489e-02 1.489e-02
CO2(g) -0.55 2.837e-01 0.994 0.000e+00 5.435e-03 5.435e-03
H2O(g) -1.50 3.161e-02 0.994 0.000e+00 6.055e-04 6.055e-04
N2(g) -2.13 7.472e-03 1.000 0.000e+00 1.432e-04 1.432e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.775e-02 1.774e-02
Ca 2.502e-03 2.502e-03
N 1.954e-03 1.954e-03
----------------------------Description of solution----------------------------
pH = 6.161 Charge balance
pe = -3.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 516
Density (g/cm³) = 0.99755
Volume (L) = 1.00337
Activity of water = 1.000
Ionic strength (mol/kgw) = 9.168e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.948e-03
Total CO2 (mol/kg) = 1.652e-02
Temperature (°C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.110224e+02
Total O = 5.554138e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.535e-07 6.903e-07 -6.123 -6.161 -0.038 0.00
OH- 1.622e-08 1.466e-08 -7.790 -7.834 -0.044 -4.04
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
C(-4) 1.221e-03
CH4 1.221e-03 1.223e-03 -2.913 -2.912 0.001 35.46
C(4) 1.652e-02
CO2 9.575e-03 9.596e-03 -2.019 -2.018 0.001 34.43
HCO3- 6.805e-03 6.181e-03 -2.167 -2.209 -0.042 24.76
CaHCO3+ 1.393e-04 1.267e-04 -3.856 -3.897 -0.041 9.72
(CO2)2 1.687e-06 1.690e-06 -5.773 -5.772 0.001 68.87
CaCO3 1.131e-06 1.134e-06 -5.946 -5.946 0.001 -14.60
CO3-2 6.169e-07 4.200e-07 -6.210 -6.377 -0.167 -5.03
Ca 2.502e-03
Ca+2 2.362e-03 1.607e-03 -2.627 -2.794 -0.167 -17.94
CaHCO3+ 1.393e-04 1.267e-04 -3.856 -3.897 -0.041 9.72
CaCO3 1.131e-06 1.134e-06 -5.946 -5.946 0.001 -14.60
CaOH+ 4.265e-10 3.861e-10 -9.370 -9.413 -0.043 (0)
H(0) 6.742e-10
H2 3.371e-10 3.378e-10 -9.472 -9.471 0.001 28.61
N(-3) 1.944e-03
NH4+ 1.942e-03 1.750e-03 -2.712 -2.757 -0.045 (0)
NH3 1.442e-06 1.445e-06 -5.841 -5.840 0.001 (0)
N(0) 9.952e-06
N2 4.976e-06 4.987e-06 -5.303 -5.302 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.934 -61.979 -0.045 25.03
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.183 -84.227 -0.045 29.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.439 -73.438 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Aragonite -0.83 -9.17 -8.34 CaCO3
Calcite -0.69 -9.17 -8.48 CaCO3
CH4(g) -0.11 -2.91 -2.80 CH4 Pressure 0.8 atm, phi 0.998
CO2(g) -0.55 -2.02 -1.47 CO2 Pressure 0.3 atm, phi 0.994
H2(g) -6.37 -9.47 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994
N2(g) -2.13 -5.30 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.61 -5.84 1.77 NH3
O2(g) -70.55 -73.44 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 (Peng-Robinson calculation)
Gas volume: 1.13e+00 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99636 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.17 6.818e-01 0.998 0.000e+00 3.152e-02 3.152e-02
CO2(g) -0.43 3.697e-01 0.994 0.000e+00 1.709e-02 1.709e-02
H2O(g) -1.50 3.162e-02 0.993 0.000e+00 1.462e-03 1.462e-03
N2(g) -1.77 1.682e-02 1.000 0.000e+00 7.776e-04 7.776e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.146e-02 2.145e-02
Ca 2.502e-03 2.502e-03
N 2.925e-03 2.925e-03
----------------------------Description of solution----------------------------
pH = 6.101 Charge balance
pe = -2.918 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 552
Density (g/cm³) = 0.99763
Volume (L) = 1.00348
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.010e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 7.907e-03
Total CO2 (mol/kg) = 2.039e-02
Temperature (°C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.110249e+02
Total O = 5.554921e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.688e-07 7.932e-07 -6.061 -6.101 -0.040 0.00
OH- 1.418e-08 1.276e-08 -7.848 -7.894 -0.046 -4.03
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07
C(-4) 1.071e-03
CH4 1.071e-03 1.073e-03 -2.970 -2.969 0.001 35.46
C(4) 2.039e-02
CO2 1.248e-02 1.251e-02 -1.904 -1.903 0.001 34.43
HCO3- 7.748e-03 7.009e-03 -2.111 -2.154 -0.043 24.77
CaHCO3+ 1.550e-04 1.405e-04 -3.810 -3.852 -0.043 9.72
(CO2)2 2.864e-06 2.870e-06 -5.543 -5.542 0.001 68.87
CaCO3 1.091e-06 1.093e-06 -5.962 -5.961 0.001 -14.60
CO3-2 6.186e-07 4.144e-07 -6.209 -6.383 -0.174 -5.01
Ca 2.502e-03
Ca+2 2.346e-03 1.571e-03 -2.630 -2.804 -0.174 -17.93
CaHCO3+ 1.550e-04 1.405e-04 -3.810 -3.852 -0.043 9.72
CaCO3 1.091e-06 1.093e-06 -5.962 -5.961 0.001 -14.60
CaOH+ 3.643e-10 3.284e-10 -9.439 -9.484 -0.045 (0)
H(0) 6.106e-10
H2 3.053e-10 3.060e-10 -9.515 -9.514 0.001 28.61
N(-3) 2.903e-03
NH4+ 2.901e-03 2.601e-03 -2.537 -2.585 -0.047 (0)
NH3 1.864e-06 1.869e-06 -5.729 -5.728 0.001 (0)
N(0) 2.240e-05
N2 1.120e-05 1.123e-05 -4.951 -4.950 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.752 -61.798 -0.047 25.03
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.958 -84.004 -0.047 29.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.353 -73.352 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Aragonite -0.85 -9.19 -8.34 CaCO3
Calcite -0.71 -9.19 -8.48 CaCO3
CH4(g) -0.17 -2.97 -2.80 CH4 Pressure 0.7 atm, phi 0.998
CO2(g) -0.43 -1.90 -1.47 CO2 Pressure 0.4 atm, phi 0.994
H2(g) -6.41 -9.51 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993
N2(g) -1.77 -4.95 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.50 -5.73 1.77 NH3
O2(g) -70.46 -73.35 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 (Peng-Robinson calculation)
Gas volume: 2.51e+00 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99620 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.21 6.176e-01 0.998 0.000e+00 6.350e-02 6.350e-02
CO2(g) -0.37 4.254e-01 0.994 0.000e+00 4.374e-02 4.374e-02
H2O(g) -1.50 3.163e-02 0.993 0.000e+00 3.252e-03 3.252e-03
N2(g) -1.60 2.536e-02 1.001 0.000e+00 2.607e-03 2.607e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.383e-02 2.383e-02
Ca 2.502e-03 2.502e-03
N 3.536e-03 3.535e-03
----------------------------Description of solution----------------------------
pH = 6.071 Charge balance
pe = -2.875 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 574
Density (g/cm³) = 0.99768
Volume (L) = 1.00356
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.068e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 8.506e-03
Total CO2 (mol/kg) = 2.286e-02
Temperature (°C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.110282e+02
Total O = 5.555513e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.329e-07 8.501e-07 -6.030 -6.071 -0.040 0.00
OH- 1.326e-08 1.190e-08 -7.877 -7.924 -0.047 -4.03
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07
C(-4) 9.698e-04
CH4 9.698e-04 9.722e-04 -3.013 -3.012 0.001 35.46
C(4) 2.286e-02
CO2 1.435e-02 1.439e-02 -1.843 -1.842 0.001 34.43
HCO3- 8.337e-03 7.525e-03 -2.079 -2.124 -0.045 24.77
CaHCO3+ 1.645e-04 1.487e-04 -3.784 -3.828 -0.044 9.73
(CO2)2 3.790e-06 3.800e-06 -5.421 -5.420 0.001 68.87
CaCO3 1.078e-06 1.080e-06 -5.967 -5.966 0.001 -14.60
CO3-2 6.257e-07 4.151e-07 -6.204 -6.382 -0.178 -5.00
Ca 2.502e-03
Ca+2 2.337e-03 1.549e-03 -2.631 -2.810 -0.178 -17.92
CaHCO3+ 1.645e-04 1.487e-04 -3.784 -3.828 -0.044 9.73
CaCO3 1.078e-06 1.080e-06 -5.967 -5.966 0.001 -14.60
CaOH+ 3.362e-10 3.023e-10 -9.473 -9.520 -0.046 (0)
H(0) 5.750e-10
H2 2.875e-10 2.882e-10 -9.541 -9.540 0.001 28.61
N(-3) 3.502e-03
NH4+ 3.500e-03 3.129e-03 -2.456 -2.505 -0.049 (0)
NH3 2.093e-06 2.098e-06 -5.679 -5.678 0.001 (0)
N(0) 3.377e-05
N2 1.689e-05 1.693e-05 -4.772 -4.771 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.652 -61.700 -0.048 25.03
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.832 -83.880 -0.048 29.56
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.301 -73.300 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Aragonite -0.86 -9.19 -8.34 CaCO3
Calcite -0.71 -9.19 -8.48 CaCO3
CH4(g) -0.21 -3.01 -2.80 CH4 Pressure 0.6 atm, phi 0.998
CO2(g) -0.37 -1.84 -1.47 CO2 Pressure 0.4 atm, phi 0.994
H2(g) -6.44 -9.54 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993
N2(g) -1.60 -4.77 -3.18 N2 Pressure 0.0 atm, phi 1.001
NH3(g) -7.45 -5.68 1.77 NH3
O2(g) -70.41 -73.30 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 (Peng-Robinson calculation)
Gas volume: 5.42e+00 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99611 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.24 5.807e-01 0.998 0.000e+00 1.292e-01 1.292e-01
CO2(g) -0.34 4.570e-01 0.994 0.000e+00 1.017e-01 1.017e-01
H2O(g) -1.50 3.163e-02 0.993 0.000e+00 7.040e-03 7.040e-03
N2(g) -1.51 3.067e-02 1.001 0.000e+00 6.826e-03 6.826e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.515e-02 2.515e-02
Ca 2.502e-03 2.502e-03
N 3.849e-03 3.849e-03
----------------------------Description of solution----------------------------
pH = 6.054 Charge balance
pe = -2.852 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 585
Density (g/cm³) = 0.99771
Volume (L) = 1.00364
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.097e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 8.812e-03
Total CO2 (mol/kg) = 2.424e-02
Temperature (°C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.110340e+02
Total O = 5.556042e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.693e-07 8.824e-07 -6.014 -6.054 -0.041 0.00
OH- 1.280e-08 1.147e-08 -7.893 -7.941 -0.048 -4.03
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07
C(-4) 9.118e-04
CH4 9.118e-04 9.141e-04 -3.040 -3.039 0.001 35.46
C(4) 2.424e-02
CO2 1.542e-02 1.546e-02 -1.812 -1.811 0.001 34.43
HCO3- 8.638e-03 7.787e-03 -2.064 -2.109 -0.045 24.78
CaHCO3+ 1.693e-04 1.529e-04 -3.771 -3.816 -0.044 9.73
(CO2)2 4.374e-06 4.385e-06 -5.359 -5.358 0.001 68.87
CaCO3 1.067e-06 1.070e-06 -5.972 -5.971 0.001 -14.60
CO3-2 6.268e-07 4.139e-07 -6.203 -6.383 -0.180 -4.99
Ca 2.502e-03
Ca+2 2.332e-03 1.539e-03 -2.632 -2.813 -0.181 -17.91
CaHCO3+ 1.693e-04 1.529e-04 -3.771 -3.816 -0.044 9.73
CaCO3 1.067e-06 1.070e-06 -5.972 -5.971 0.001 -14.60
CaOH+ 3.221e-10 2.892e-10 -9.492 -9.539 -0.047 (0)
H(0) 5.561e-10
H2 2.781e-10 2.788e-10 -9.556 -9.555 0.001 28.61
N(-3) 3.808e-03
NH4+ 3.806e-03 3.398e-03 -2.420 -2.469 -0.049 (0)
NH3 2.189e-06 2.195e-06 -5.660 -5.659 0.001 (0)
N(0) 4.085e-05
N2 2.042e-05 2.047e-05 -4.690 -4.689 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.605 -61.653 -0.048 25.04
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.771 -83.819 -0.048 29.56
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.272 -73.271 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Aragonite -0.86 -9.20 -8.34 CaCO3
Calcite -0.72 -9.20 -8.48 CaCO3
CH4(g) -0.24 -3.04 -2.80 CH4 Pressure 0.6 atm, phi 0.998
CO2(g) -0.34 -1.81 -1.47 CO2 Pressure 0.5 atm, phi 0.994
H2(g) -6.45 -9.55 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993
N2(g) -1.51 -4.69 -3.18 N2 Pressure 0.0 atm, phi 1.001
NH3(g) -7.43 -5.66 1.77 NH3
O2(g) -70.38 -73.27 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 (Peng-Robinson calculation)
Gas volume: 1.13e+01 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99606 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.25 5.619e-01 0.998 0.000e+00 2.608e-01 2.608e-01
CO2(g) -0.33 4.730e-01 0.994 0.000e+00 2.195e-01 2.195e-01
H2O(g) -1.50 3.164e-02 0.993 0.000e+00 1.468e-02 1.468e-02
N2(g) -1.48 3.341e-02 1.001 0.000e+00 1.550e-02 1.550e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.580e-02 2.580e-02
Ca 2.502e-03 2.502e-03
N 3.996e-03 3.996e-03
----------------------------Description of solution----------------------------
pH = 6.046 Charge balance
pe = -2.840 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 590
Density (g/cm³) = 0.99772
Volume (L) = 1.00376
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.111e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.955e-03
Total CO2 (mol/kg) = 2.492e-02
Temperature (°C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110450e+02
Total O = 5.556716e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.882e-07 8.992e-07 -6.005 -6.046 -0.041 0.00
OH- 1.256e-08 1.125e-08 -7.901 -7.949 -0.048 -4.03
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07
C(-4) 8.824e-04
CH4 8.824e-04 8.846e-04 -3.054 -3.053 0.001 35.46
C(4) 2.492e-02
CO2 1.596e-02 1.600e-02 -1.797 -1.796 0.001 34.43
HCO3- 8.779e-03 7.910e-03 -2.057 -2.102 -0.045 24.78
CaHCO3+ 1.715e-04 1.548e-04 -3.766 -3.810 -0.045 9.73
(CO2)2 4.686e-06 4.698e-06 -5.329 -5.328 0.001 68.87
CaCO3 1.060e-06 1.063e-06 -5.975 -5.973 0.001 -14.60
CO3-2 6.261e-07 4.126e-07 -6.203 -6.384 -0.181 -4.99
Ca 2.502e-03
Ca+2 2.329e-03 1.534e-03 -2.633 -2.814 -0.181 -17.91
CaHCO3+ 1.715e-04 1.548e-04 -3.766 -3.810 -0.045 9.73
CaCO3 1.060e-06 1.063e-06 -5.975 -5.973 0.001 -14.60
CaOH+ 3.152e-10 2.829e-10 -9.501 -9.548 -0.047 (0)
H(0) 5.469e-10
H2 2.734e-10 2.741e-10 -9.563 -9.562 0.001 28.61
N(-3) 3.951e-03
NH4+ 3.949e-03 3.524e-03 -2.403 -2.453 -0.049 (0)
NH3 2.228e-06 2.233e-06 -5.652 -5.651 0.001 (0)
N(0) 4.449e-05
N2 2.224e-05 2.230e-05 -4.653 -4.652 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.583 -61.632 -0.049 25.04
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.742 -83.790 -0.049 29.56
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.258 -73.256 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Aragonite -0.86 -9.20 -8.34 CaCO3
Calcite -0.72 -9.20 -8.48 CaCO3
CH4(g) -0.25 -3.05 -2.80 CH4 Pressure 0.6 atm, phi 0.998
CO2(g) -0.33 -1.80 -1.47 CO2 Pressure 0.5 atm, phi 0.994
H2(g) -6.46 -9.56 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993
N2(g) -1.48 -4.65 -3.18 N2 Pressure 0.0 atm, phi 1.001
NH3(g) -7.42 -5.65 1.77 NH3
O2(g) -70.36 -73.26 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 (Peng-Robinson calculation)
Gas volume: 2.31e+01 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99604 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.26 5.526e-01 0.998 0.000e+00 5.239e-01 5.239e-01
CO2(g) -0.32 4.810e-01 0.994 0.000e+00 4.561e-01 4.561e-01
H2O(g) -1.50 3.164e-02 0.993 0.000e+00 3.000e-02 3.000e-02
N2(g) -1.46 3.477e-02 1.001 0.000e+00 3.297e-02 3.297e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.612e-02 2.613e-02
Ca 2.501e-03 2.502e-03
N 4.066e-03 4.067e-03
----------------------------Description of solution----------------------------
pH = 6.042 Charge balance
pe = -2.834 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 593
Density (g/cm³) = 0.99773
Volume (L) = 1.00397
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.118e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.023e-03
Total CO2 (mol/kg) = 2.526e-02
Temperature (°C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.110669e+02
Total O = 5.557873e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.978e-07 9.078e-07 -6.001 -6.042 -0.041 0.00
OH- 1.245e-08 1.115e-08 -7.905 -7.953 -0.048 -4.03
H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07
C(-4) 8.676e-04
CH4 8.676e-04 8.699e-04 -3.062 -3.061 0.001 35.46
C(4) 2.526e-02
CO2 1.623e-02 1.627e-02 -1.790 -1.789 0.001 34.43
HCO3- 8.846e-03 7.968e-03 -2.053 -2.099 -0.045 24.78
CaHCO3+ 1.725e-04 1.556e-04 -3.763 -3.808 -0.045 9.73
(CO2)2 4.845e-06 4.858e-06 -5.315 -5.314 0.001 68.87
CaCO3 1.056e-06 1.059e-06 -5.976 -5.975 0.001 -14.60
CO3-2 6.254e-07 4.117e-07 -6.204 -6.385 -0.182 -4.99
Ca 2.501e-03
Ca+2 2.328e-03 1.531e-03 -2.633 -2.815 -0.182 -17.91
CaHCO3+ 1.725e-04 1.556e-04 -3.763 -3.808 -0.045 9.73
CaCO3 1.056e-06 1.059e-06 -5.976 -5.975 0.001 -14.60
CaOH+ 3.118e-10 2.798e-10 -9.506 -9.553 -0.047 (0)
H(0) 5.423e-10
H2 2.711e-10 2.718e-10 -9.567 -9.566 0.001 28.61
N(-3) 4.020e-03
NH4+ 4.018e-03 3.584e-03 -2.396 -2.446 -0.050 (0)
NH3 2.244e-06 2.250e-06 -5.649 -5.648 0.001 (0)
N(0) 4.630e-05
N2 2.315e-05 2.321e-05 -4.635 -4.634 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.573 -61.622 -0.049 25.04
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.728 -83.777 -0.049 29.56
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.250 -73.249 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Aragonite -0.86 -9.20 -8.34 CaCO3
Calcite -0.72 -9.20 -8.48 CaCO3
CH4(g) -0.26 -3.06 -2.80 CH4 Pressure 0.6 atm, phi 0.998
CO2(g) -0.32 -1.79 -1.47 CO2 Pressure 0.5 atm, phi 0.994
H2(g) -6.46 -9.57 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993
N2(g) -1.46 -4.63 -3.18 N2 Pressure 0.0 atm, phi 1.001
NH3(g) -7.42 -5.65 1.77 NH3
O2(g) -70.36 -73.25 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
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: 3.88e+02 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -21.55 2.822e-22 2.675e-22 2.675e-22 0.000e+00
CO2(g) -1.50 3.162e-02 2.997e-02 2.997e-02 0.000e+00
H2O(g) -1.50 3.141e-02 2.977e-02 2.977e-02 0.000e+00
N2(g) -99.99 0.000e+00 0.000e+00 0.000e+00 0.000e+00
WARNING: While initializing gas phase composition by equilibrating:
Found definitions of gas` critical temperature and pressure.
Going to use Peng-Robinson in subsequent calculations.
-----------------------------------------
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 (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 3.81e+02 liters/mole
P * Vm / RT: 0.99943 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -3.26 5.527e-04 1.000 2.675e-22 5.242e-04 5.242e-04
CO2(g) -1.49 3.208e-02 1.000 2.997e-02 3.042e-02 4.563e-04
H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.337e-05
N2(g) -4.45 3.524e-05 1.000 0.000e+00 3.342e-05 3.342e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.089e-03 6.089e-03
Ca 2.502e-03 2.502e-03
N 3.155e-06 3.155e-06
----------------------------Description of solution----------------------------
pH = 6.965 Charge balance
pe = -3.529 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 444
Density (g/cm³) = 0.99734
Volume (L) = 1.00308
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.286e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.007e-03
Total CO2 (mol/kg) = 6.089e-03
Temperature (°C) = 25.00
Pressure (atm) = 0.06
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.110125e+02
Total O = 5.552090e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.174e-07 1.084e-07 -6.930 -6.965 -0.035 0.00
OH- 1.023e-07 9.338e-08 -6.990 -7.030 -0.040 -4.05
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 8.710e-07
CH4 8.710e-07 8.724e-07 -6.060 -6.059 0.001 35.45
C(4) 6.089e-03
HCO3- 4.886e-03 4.478e-03 -2.311 -2.349 -0.038 24.75
CO2 1.090e-03 1.091e-03 -2.963 -2.962 0.001 34.43
CaHCO3+ 1.050e-04 9.640e-05 -3.979 -4.016 -0.037 9.71
CaCO3 5.483e-06 5.493e-06 -5.261 -5.260 0.001 -14.61
CO3-2 2.745e-06 1.938e-06 -5.561 -5.713 -0.151 -5.08
(CO2)2 2.182e-08 2.186e-08 -7.661 -7.660 0.001 68.87
Ca 2.502e-03
Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98
CaHCO3+ 1.050e-04 9.640e-05 -3.979 -4.016 -0.037 9.71
CaCO3 5.483e-06 5.493e-06 -5.261 -5.260 0.001 -14.61
CaOH+ 2.826e-09 2.583e-09 -8.549 -8.588 -0.039 (0)
H(0) 1.898e-10
H2 9.492e-11 9.508e-11 -10.023 -10.022 0.001 28.61
N(-3) 3.108e-06
NH4+ 3.094e-06 2.817e-06 -5.510 -5.550 -0.041 (0)
NH3 1.479e-08 1.481e-08 -7.830 -7.829 0.001 (0)
N(0) 4.697e-08
N2 2.348e-08 2.352e-08 -7.629 -7.629 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.471 -61.511 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.169 -83.210 -0.040 29.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.337 -72.336 0.001 30.40
------------------------------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 -6.06 -2.80 CH4 Pressure 0.0 atm, phi 1.000
CO2(g) -1.49 -2.96 -1.47 CO2 Pressure 0.0 atm, phi 1.000
H2(g) -6.92 -10.02 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999
N2(g) -4.45 -7.63 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -9.60 -7.83 1.77 NH3
O2(g) -69.44 -72.34 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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: 0.07 atmospheres (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 3.75e+02 liters/mole
P * Vm / RT: 0.99943 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -2.96 1.106e-03 1.000 2.675e-22 1.049e-03 1.049e-03
CO2(g) -1.49 3.256e-02 1.000 2.997e-02 3.088e-02 9.119e-04
H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.366e-05
N2(g) -4.15 7.072e-05 1.000 0.000e+00 6.707e-05 6.707e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.109e-03 6.109e-03
Ca 2.502e-03 2.502e-03
N 5.855e-06 5.855e-06
----------------------------Description of solution----------------------------
pH = 6.959 Charge balance
pe = -3.560 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 444
Density (g/cm³) = 0.99734
Volume (L) = 1.00308
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.288e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.010e-03
Total CO2 (mol/kg) = 6.108e-03
Temperature (°C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.110126e+02
Total O = 5.552099e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.191e-07 1.099e-07 -6.924 -6.959 -0.035 0.00
OH- 1.009e-07 9.206e-08 -6.996 -7.036 -0.040 -4.05
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 1.742e-06
CH4 1.742e-06 1.745e-06 -5.759 -5.758 0.001 35.45
C(4) 6.108e-03
HCO3- 4.889e-03 4.481e-03 -2.311 -2.349 -0.038 24.75
CO2 1.106e-03 1.108e-03 -2.956 -2.956 0.001 34.43
CaHCO3+ 1.051e-04 9.645e-05 -3.978 -4.016 -0.037 9.71
CaCO3 5.408e-06 5.417e-06 -5.267 -5.266 0.001 -14.61
CO3-2 2.708e-06 1.912e-06 -5.567 -5.719 -0.151 -5.08
(CO2)2 2.248e-08 2.252e-08 -7.648 -7.647 0.001 68.87
Ca 2.502e-03
Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98
CaHCO3+ 1.051e-04 9.645e-05 -3.978 -4.016 -0.037 9.71
CaCO3 5.408e-06 5.417e-06 -5.267 -5.266 0.001 -14.61
CaOH+ 2.786e-09 2.546e-09 -8.555 -8.594 -0.039 (0)
H(0) 2.249e-10
H2 1.125e-10 1.127e-10 -9.949 -9.948 0.001 28.61
N(-3) 5.761e-06
NH4+ 5.734e-06 5.221e-06 -5.242 -5.282 -0.041 (0)
NH3 2.702e-08 2.706e-08 -7.568 -7.568 0.001 (0)
N(0) 9.425e-08
N2 4.713e-08 4.720e-08 -7.327 -7.326 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.437 -61.477 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.209 -83.249 -0.040 29.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.484 -72.484 0.001 30.40
------------------------------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 -5.76 -2.80 CH4 Pressure 0.0 atm, phi 1.000
CO2(g) -1.49 -2.96 -1.47 CO2 Pressure 0.0 atm, phi 1.000
H2(g) -6.85 -9.95 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999
N2(g) -4.15 -7.33 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -9.34 -7.57 1.77 NH3
O2(g) -69.59 -72.48 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 3.69e+02 liters/mole
P * Vm / RT: 0.99943 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -2.78 1.659e-03 1.000 2.675e-22 1.573e-03 1.573e-03
CO2(g) -1.48 3.304e-02 1.000 2.997e-02 3.134e-02 1.368e-03
H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.396e-05
N2(g) -3.97 1.063e-04 1.000 0.000e+00 1.008e-04 1.008e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.129e-03 6.129e-03
Ca 2.502e-03 2.502e-03
N 8.434e-06 8.433e-06
----------------------------Description of solution----------------------------
pH = 6.953 Charge balance
pe = -3.575 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 444
Density (g/cm³) = 0.99734
Volume (L) = 1.00308
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.291e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.012e-03
Total CO2 (mol/kg) = 6.127e-03
Temperature (°C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.110127e+02
Total O = 5.552108e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.208e-07 1.115e-07 -6.918 -6.953 -0.035 0.00
OH- 9.945e-08 9.077e-08 -7.002 -7.042 -0.040 -4.05
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 2.613e-06
CH4 2.613e-06 2.618e-06 -5.583 -5.582 0.001 35.45
C(4) 6.127e-03
HCO3- 4.891e-03 4.483e-03 -2.311 -2.348 -0.038 24.75
CO2 1.122e-03 1.124e-03 -2.950 -2.949 0.001 34.43
CaHCO3+ 1.051e-04 9.649e-05 -3.978 -4.016 -0.037 9.71
CaCO3 5.335e-06 5.344e-06 -5.273 -5.272 0.001 -14.61
CO3-2 2.672e-06 1.886e-06 -5.573 -5.725 -0.151 -5.08
(CO2)2 2.315e-08 2.319e-08 -7.635 -7.635 0.001 68.87
Ca 2.502e-03
Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98
CaHCO3+ 1.051e-04 9.649e-05 -3.978 -4.016 -0.037 9.71
CaCO3 5.335e-06 5.344e-06 -5.273 -5.272 0.001 -14.61
CaOH+ 2.747e-09 2.511e-09 -8.561 -8.600 -0.039 (0)
H(0) 2.480e-10
H2 1.240e-10 1.242e-10 -9.907 -9.906 0.001 28.61
N(-3) 8.292e-06
NH4+ 8.254e-06 7.515e-06 -5.083 -5.124 -0.041 (0)
NH3 3.835e-08 3.841e-08 -7.416 -7.416 0.001 (0)
N(0) 1.416e-07
N2 7.081e-08 7.093e-08 -7.150 -7.149 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.418 -61.458 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.232 -83.273 -0.040 29.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.569 -72.569 0.001 30.40
------------------------------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 -5.58 -2.80 CH4 Pressure 0.0 atm, phi 1.000
CO2(g) -1.48 -2.95 -1.47 CO2 Pressure 0.0 atm, phi 1.000
H2(g) -6.80 -9.91 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999
N2(g) -3.97 -7.15 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -9.19 -7.42 1.77 NH3
O2(g) -69.68 -72.57 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 3.63e+02 liters/mole
P * Vm / RT: 0.99943 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -2.66 2.212e-03 1.000 2.675e-22 2.097e-03 2.097e-03
CO2(g) -1.47 3.352e-02 1.000 2.997e-02 3.179e-02 1.823e-03
H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.426e-05
N2(g) -3.85 1.418e-04 1.000 0.000e+00 1.345e-04 1.345e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.149e-03 6.149e-03
Ca 2.502e-03 2.502e-03
N 1.095e-05 1.095e-05
----------------------------Description of solution----------------------------
pH = 6.947 Charge balance
pe = -3.584 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 444
Density (g/cm³) = 0.99734
Volume (L) = 1.00308
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.293e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.015e-03
Total CO2 (mol/kg) = 6.145e-03
Temperature (°C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.110128e+02
Total O = 5.552117e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.225e-07 1.131e-07 -6.912 -6.947 -0.035 0.00
OH- 9.808e-08 8.951e-08 -7.008 -7.048 -0.040 -4.05
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 3.485e-06
CH4 3.485e-06 3.491e-06 -5.458 -5.457 0.001 35.45
C(4) 6.145e-03
HCO3- 4.894e-03 4.486e-03 -2.310 -2.348 -0.038 24.75
CO2 1.138e-03 1.140e-03 -2.944 -2.943 0.001 34.43
CaHCO3+ 1.052e-04 9.654e-05 -3.978 -4.015 -0.037 9.71
CaCO3 5.264e-06 5.273e-06 -5.279 -5.278 0.001 -14.61
CO3-2 2.636e-06 1.861e-06 -5.579 -5.730 -0.151 -5.08
(CO2)2 2.383e-08 2.387e-08 -7.623 -7.622 0.001 68.87
Ca 2.502e-03
Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98
CaHCO3+ 1.052e-04 9.654e-05 -3.978 -4.015 -0.037 9.71
CaCO3 5.264e-06 5.273e-06 -5.279 -5.278 0.001 -14.61
CaOH+ 2.709e-09 2.476e-09 -8.567 -8.606 -0.039 (0)
H(0) 2.656e-10
H2 1.328e-10 1.330e-10 -9.877 -9.876 0.001 28.61
N(-3) 1.076e-05
NH4+ 1.071e-05 9.755e-06 -4.970 -5.011 -0.041 (0)
NH3 4.909e-08 4.917e-08 -7.309 -7.308 0.001 (0)
N(0) 1.890e-07
N2 9.452e-08 9.468e-08 -7.024 -7.024 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.406 -61.446 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.250 -83.290 -0.040 29.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.629 -72.628 0.001 30.40
------------------------------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) -2.66 -5.46 -2.80 CH4 Pressure 0.0 atm, phi 1.000
CO2(g) -1.47 -2.94 -1.47 CO2 Pressure 0.0 atm, phi 1.000
H2(g) -6.78 -9.88 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999
N2(g) -3.85 -7.02 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -9.08 -7.31 1.77 NH3
O2(g) -69.74 -72.63 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 3.42e+02 liters/mole
P * Vm / RT: 0.99943 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -2.35 4.424e-03 1.000 2.675e-22 4.195e-03 4.195e-03
CO2(g) -1.45 3.544e-02 1.000 2.997e-02 3.361e-02 3.647e-03
H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.546e-05
N2(g) -3.55 2.843e-04 1.000 0.000e+00 2.696e-04 2.696e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.228e-03 6.227e-03
Ca 2.502e-03 2.502e-03
N 2.079e-05 2.079e-05
----------------------------Description of solution----------------------------
pH = 6.923 Charge balance
pe = -3.595 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 445
Density (g/cm³) = 0.99734
Volume (L) = 1.00309
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.303e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.024e-03
Total CO2 (mol/kg) = 6.221e-03
Temperature (°C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.110132e+02
Total O = 5.552152e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.292e-07 1.193e-07 -6.889 -6.923 -0.035 0.00
OH- 9.295e-08 8.483e-08 -7.032 -7.071 -0.040 -4.05
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 6.970e-06
CH4 6.970e-06 6.982e-06 -5.157 -5.156 0.001 35.45
C(4) 6.221e-03
HCO3- 4.904e-03 4.495e-03 -2.309 -2.347 -0.038 24.75
CO2 1.204e-03 1.206e-03 -2.919 -2.919 0.001 34.43
CaHCO3+ 1.054e-04 9.672e-05 -3.977 -4.014 -0.037 9.71
CaCO3 4.998e-06 5.006e-06 -5.301 -5.300 0.001 -14.61
CO3-2 2.504e-06 1.767e-06 -5.601 -5.753 -0.151 -5.07
(CO2)2 2.664e-08 2.668e-08 -7.574 -7.574 0.001 68.87
Ca 2.502e-03
Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98
CaHCO3+ 1.054e-04 9.672e-05 -3.977 -4.014 -0.037 9.71
CaCO3 4.998e-06 5.006e-06 -5.301 -5.300 0.001 -14.61
CaOH+ 2.567e-09 2.346e-09 -8.591 -8.630 -0.039 (0)
H(0) 3.114e-10
H2 1.557e-10 1.560e-10 -9.808 -9.807 0.001 28.61
N(-3) 2.041e-05
NH4+ 2.033e-05 1.851e-05 -4.692 -4.733 -0.041 (0)
NH3 8.826e-08 8.841e-08 -7.054 -7.054 0.001 (0)
N(0) 3.788e-07
N2 1.894e-07 1.897e-07 -6.723 -6.722 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.382 -61.422 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.295 -83.335 -0.040 29.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.767 -72.766 0.001 30.40
------------------------------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 -5.16 -2.80 CH4 Pressure 0.0 atm, phi 1.000
CO2(g) -1.45 -2.92 -1.47 CO2 Pressure 0.0 atm, phi 1.000
H2(g) -6.71 -9.81 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999
N2(g) -3.55 -6.72 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -8.82 -7.05 1.77 NH3
O2(g) -69.87 -72.77 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Reaction step 6.
WARNING: Numerical method failed, switching to numerical derivatives.
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
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 (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 3.05e+02 liters/mole
P * Vm / RT: 0.99942 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -2.05 8.848e-03 1.000 2.675e-22 8.391e-03 8.391e-03
CO2(g) -1.41 3.929e-02 1.000 2.997e-02 3.726e-02 7.294e-03
H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.982e-02 4.786e-05
N2(g) -3.24 5.691e-04 1.000 0.000e+00 5.397e-04 5.397e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.385e-03 6.385e-03
Ca 2.502e-03 2.502e-03
N 4.053e-05 4.053e-05
----------------------------Description of solution----------------------------
pH = 6.880 Charge balance
pe = -3.584 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 445
Density (g/cm³) = 0.99734
Volume (L) = 1.00310
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.323e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.044e-03
Total CO2 (mol/kg) = 6.371e-03
Temperature (°C) = 25.00
Pressure (atm) = 0.08
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.110141e+02
Total O = 5.552222e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.427e-07 1.317e-07 -6.846 -6.880 -0.035 0.00
OH- 8.421e-08 7.685e-08 -7.075 -7.114 -0.040 -4.05
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 1.394e-05
CH4 1.394e-05 1.396e-05 -4.856 -4.855 0.001 35.45
C(4) 6.371e-03
HCO3- 4.924e-03 4.513e-03 -2.308 -2.346 -0.038 24.75
CO2 1.334e-03 1.336e-03 -2.875 -2.874 0.001 34.43
CaHCO3+ 1.058e-04 9.707e-05 -3.976 -4.013 -0.037 9.71
CaCO3 4.544e-06 4.551e-06 -5.343 -5.342 0.001 -14.61
CO3-2 2.278e-06 1.607e-06 -5.642 -5.794 -0.152 -5.07
(CO2)2 3.273e-08 3.278e-08 -7.485 -7.484 0.001 68.87
Ca 2.502e-03
Ca+2 2.392e-03 1.686e-03 -2.621 -2.773 -0.152 -17.98
CaHCO3+ 1.058e-04 9.707e-05 -3.976 -4.013 -0.037 9.71
CaCO3 4.544e-06 4.551e-06 -5.343 -5.342 0.001 -14.61
CaOH+ 2.324e-09 2.124e-09 -8.634 -8.673 -0.039 (0)
H(0) 3.610e-10
H2 1.805e-10 1.808e-10 -9.744 -9.743 0.001 28.61
N(-3) 3.977e-05
NH4+ 3.962e-05 3.607e-05 -4.402 -4.443 -0.041 (0)
NH3 1.558e-07 1.561e-07 -6.807 -6.807 0.001 (0)
N(0) 7.584e-07
N2 3.792e-07 3.798e-07 -6.421 -6.420 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.370 -61.411 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.348 -83.388 -0.040 29.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.895 -72.894 0.001 30.40
------------------------------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 -4.85 -2.80 CH4 Pressure 0.0 atm, phi 1.000
CO2(g) -1.41 -2.87 -1.47 CO2 Pressure 0.0 atm, phi 1.000
H2(g) -6.64 -9.74 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999
N2(g) -3.24 -6.42 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -8.58 -6.81 1.77 NH3
O2(g) -70.00 -72.89 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 2.51e+02 liters/mole
P * Vm / RT: 0.99938 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -1.75 1.769e-02 1.000 2.675e-22 1.678e-02 1.678e-02
CO2(g) -1.33 4.698e-02 0.999 2.997e-02 4.455e-02 1.459e-02
H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.983e-02 5.266e-05
N2(g) -2.94 1.137e-03 1.000 0.000e+00 1.079e-03 1.079e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.702e-03 6.702e-03
Ca 2.502e-03 2.502e-03
N 8.234e-05 8.234e-05
----------------------------Description of solution----------------------------
pH = 6.806 Charge balance
pe = -3.538 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 447
Density (g/cm³) = 0.99735
Volume (L) = 1.00313
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.364e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.085e-03
Total CO2 (mol/kg) = 6.674e-03
Temperature (°C) = 25.00
Pressure (atm) = 0.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.110159e+02
Total O = 5.552363e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.692e-07 1.561e-07 -6.772 -6.806 -0.035 0.00
OH- 7.104e-08 6.481e-08 -7.148 -7.188 -0.040 -4.05
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 2.788e-05
CH4 2.788e-05 2.792e-05 -4.555 -4.554 0.001 35.45
C(4) 6.674e-03
HCO3- 4.966e-03 4.550e-03 -2.304 -2.342 -0.038 24.75
CO2 1.595e-03 1.598e-03 -2.797 -2.797 0.001 34.43
CaHCO3+ 1.066e-04 9.779e-05 -3.972 -4.010 -0.037 9.71
CaCO3 3.861e-06 3.867e-06 -5.413 -5.413 0.001 -14.61
CO3-2 1.939e-06 1.367e-06 -5.712 -5.864 -0.152 -5.07
(CO2)2 4.678e-08 4.686e-08 -7.330 -7.329 0.001 68.87
Ca 2.502e-03
Ca+2 2.392e-03 1.684e-03 -2.621 -2.774 -0.152 -17.98
CaHCO3+ 1.066e-04 9.779e-05 -3.972 -4.010 -0.037 9.71
CaCO3 3.861e-06 3.867e-06 -5.413 -5.413 0.001 -14.61
CaOH+ 1.959e-09 1.790e-09 -8.708 -8.747 -0.039 (0)
H(0) 4.105e-10
H2 2.052e-10 2.056e-10 -9.688 -9.687 0.001 28.61
N(-3) 8.082e-05
NH4+ 8.056e-05 7.332e-05 -4.094 -4.135 -0.041 (0)
NH3 2.671e-07 2.676e-07 -6.573 -6.573 0.001 (0)
N(0) 1.516e-06
N2 7.579e-07 7.592e-07 -6.120 -6.120 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.378 -61.418 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.411 -83.451 -0.040 29.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.007 -73.006 0.001 30.40
------------------------------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 -4.55 -2.80 CH4 Pressure 0.0 atm, phi 1.000
CO2(g) -1.33 -2.80 -1.47 CO2 Pressure 0.0 atm, phi 0.999
H2(g) -6.59 -9.69 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999
N2(g) -2.94 -6.12 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -8.34 -6.57 1.77 NH3
O2(g) -70.11 -73.01 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 1.86e+02 liters/mole
P * Vm / RT: 0.99930 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -1.45 3.538e-02 1.000 2.675e-22 3.356e-02 3.356e-02
CO2(g) -1.21 6.234e-02 0.999 2.997e-02 5.913e-02 2.917e-02
H2O(g) -1.50 3.146e-02 0.999 2.977e-02 2.984e-02 6.224e-05
N2(g) -2.64 2.269e-03 1.000 0.000e+00 2.152e-03 2.152e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.345e-03 7.345e-03
Ca 2.502e-03 2.502e-03
N 1.764e-04 1.764e-04
----------------------------Description of solution----------------------------
pH = 6.692 Charge balance
pe = -3.445 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 451
Density (g/cm³) = 0.99736
Volume (L) = 1.00317
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.455e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.177e-03
Total CO2 (mol/kg) = 7.289e-03
Temperature (°C) = 25.00
Pressure (atm) = 0.13
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30
Total H = 1.110195e+02
Total O = 5.552646e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.206e-07 2.034e-07 -6.656 -6.692 -0.035 0.00
OH- 5.455e-08 4.974e-08 -7.263 -7.303 -0.040 -4.05
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 5.573e-05
CH4 5.573e-05 5.583e-05 -4.254 -4.253 0.001 35.45
C(4) 7.289e-03
HCO3- 5.060e-03 4.634e-03 -2.296 -2.334 -0.038 24.75
CO2 2.116e-03 2.120e-03 -2.674 -2.674 0.001 34.43
CaHCO3+ 1.083e-04 9.935e-05 -3.965 -4.003 -0.038 9.71
CaCO3 3.010e-06 3.015e-06 -5.521 -5.521 0.001 -14.61
CO3-2 1.518e-06 1.068e-06 -5.819 -5.971 -0.153 -5.07
(CO2)2 8.235e-08 8.249e-08 -7.084 -7.084 0.001 68.87
Ca 2.502e-03
Ca+2 2.391e-03 1.681e-03 -2.622 -2.775 -0.153 -17.97
CaHCO3+ 1.083e-04 9.935e-05 -3.965 -4.003 -0.038 9.71
CaCO3 3.010e-06 3.015e-06 -5.521 -5.521 0.001 -14.61
CaOH+ 1.501e-09 1.371e-09 -8.824 -8.863 -0.039 (0)
H(0) 4.548e-10
H2 2.274e-10 2.278e-10 -9.643 -9.642 0.001 28.61
N(-3) 1.734e-04
NH4+ 1.730e-04 1.573e-04 -3.762 -3.803 -0.041 (0)
NH3 4.400e-07 4.407e-07 -6.357 -6.356 0.001 (0)
N(0) 3.023e-06
N2 1.511e-06 1.514e-06 -5.821 -5.820 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.409 -61.450 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.487 -83.527 -0.041 29.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.096 -73.095 0.001 30.40
------------------------------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 -4.25 -2.80 CH4 Pressure 0.0 atm, phi 1.000
CO2(g) -1.21 -2.67 -1.47 CO2 Pressure 0.1 atm, phi 0.999
H2(g) -6.54 -9.64 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999
N2(g) -2.64 -5.82 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -8.13 -6.36 1.77 NH3
O2(g) -70.20 -73.10 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 1.24e+02 liters/mole
P * Vm / RT: 0.99910 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -1.16 6.907e-02 1.000 2.675e-22 6.553e-02 6.553e-02
CO2(g) -1.04 9.161e-02 0.999 2.997e-02 8.691e-02 5.694e-02
H2O(g) -1.50 3.147e-02 0.998 2.977e-02 2.986e-02 8.047e-05
N2(g) -2.36 4.408e-03 1.000 0.000e+00 4.182e-03 4.182e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.597e-03 8.598e-03
Ca 2.502e-03 2.502e-03
N 3.860e-04 3.860e-04
----------------------------Description of solution----------------------------
pH = 6.541 Charge balance
pe = -3.311 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 458
Density (g/cm³) = 0.99738
Volume (L) = 1.00326
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.655e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.384e-03
Total CO2 (mol/kg) = 8.489e-03
Temperature (°C) = 25.00
Pressure (atm) = 0.20
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
Total H = 1.110264e+02
Total O = 5.553189e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 3.119e-07 2.875e-07 -6.506 -6.541 -0.035 0.00
OH- 3.864e-08 3.520e-08 -7.413 -7.453 -0.041 -4.05
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.088e-04
CH4 1.088e-04 1.090e-04 -3.963 -3.963 0.001 35.45
C(4) 8.489e-03
HCO3- 5.265e-03 4.816e-03 -2.279 -2.317 -0.039 24.75
CO2 3.108e-03 3.114e-03 -2.507 -2.507 0.001 34.43
CaHCO3+ 1.121e-04 1.027e-04 -3.950 -3.988 -0.038 9.71
CaCO3 2.202e-06 2.206e-06 -5.657 -5.656 0.001 -14.60
CO3-2 1.121e-06 7.857e-07 -5.950 -6.105 -0.155 -5.07
(CO2)2 1.777e-07 1.780e-07 -6.750 -6.750 0.001 68.87
Ca 2.502e-03
Ca+2 2.387e-03 1.672e-03 -2.622 -2.777 -0.155 -17.97
CaHCO3+ 1.121e-04 1.027e-04 -3.950 -3.988 -0.038 9.71
CaCO3 2.202e-06 2.206e-06 -5.657 -5.656 0.001 -14.60
CaOH+ 1.058e-09 9.648e-10 -8.976 -9.016 -0.040 (0)
H(0) 4.883e-10
H2 2.441e-10 2.446e-10 -9.612 -9.612 0.001 28.61
N(-3) 3.801e-04
NH4+ 3.795e-04 3.448e-04 -3.421 -3.462 -0.042 (0)
NH3 6.822e-07 6.834e-07 -6.166 -6.165 0.001 (0)
N(0) 5.874e-06
N2 2.937e-06 2.942e-06 -5.532 -5.531 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.461 -61.502 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.569 -83.611 -0.041 29.54
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.158 -73.157 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 0 atm)
Aragonite -0.55 -8.88 -8.34 CaCO3
Calcite -0.40 -8.88 -8.48 CaCO3
CH4(g) -1.16 -3.96 -2.80 CH4 Pressure 0.1 atm, phi 1.000
CO2(g) -1.04 -2.51 -1.47 CO2 Pressure 0.1 atm, phi 0.999
H2(g) -6.51 -9.61 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.998
N2(g) -2.36 -5.53 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.94 -6.17 1.77 NH3
O2(g) -70.26 -73.16 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 7.41e+01 liters/mole
P * Vm / RT: 0.99866 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.86 1.380e-01 0.999 2.675e-22 1.310e-01 1.310e-01
CO2(g) -0.82 1.515e-01 0.998 2.997e-02 1.438e-01 1.138e-01
H2O(g) -1.50 3.150e-02 0.997 2.977e-02 2.989e-02 1.178e-04
N2(g) -2.06 8.752e-03 1.000 0.000e+00 8.307e-03 8.307e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.123e-02 1.123e-02
Ca 2.502e-03 2.502e-03
N 8.856e-04 8.858e-04
----------------------------Description of solution----------------------------
pH = 6.361 Charge balance
pe = -3.140 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 477
Density (g/cm³) = 0.99743
Volume (L) = 1.00344
Activity of water = 1.000
Ionic strength (mol/kgw) = 8.132e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.877e-03
Total CO2 (mol/kg) = 1.101e-02
Temperature (°C) = 25.00
Pressure (atm) = 0.33
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.110406e+02
Total O = 5.554310e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 4.739e-07 4.359e-07 -6.324 -6.361 -0.036 0.00
OH- 2.555e-08 2.321e-08 -7.593 -7.634 -0.042 -4.05
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 2.173e-04
CH4 2.173e-04 2.177e-04 -3.663 -3.662 0.001 35.45
C(4) 1.101e-02
HCO3- 5.751e-03 5.249e-03 -2.240 -2.280 -0.040 24.75
CO2 5.136e-03 5.146e-03 -2.289 -2.289 0.001 34.43
CaHCO3+ 1.209e-04 1.105e-04 -3.918 -3.957 -0.039 9.72
CaCO3 1.562e-06 1.565e-06 -5.806 -5.805 0.001 -14.60
CO3-2 8.136e-07 5.647e-07 -6.090 -6.248 -0.159 -5.05
(CO2)2 4.851e-07 4.860e-07 -6.314 -6.313 0.001 68.87
Ca 2.502e-03
Ca+2 2.379e-03 1.650e-03 -2.624 -2.782 -0.159 -17.96
CaHCO3+ 1.209e-04 1.105e-04 -3.918 -3.957 -0.039 9.72
CaCO3 1.562e-06 1.565e-06 -5.806 -5.805 0.001 -14.60
CaOH+ 6.902e-10 6.281e-10 -9.161 -9.202 -0.041 (0)
H(0) 5.119e-10
H2 2.560e-10 2.564e-10 -9.592 -9.591 0.001 28.61
N(-3) 8.740e-04
NH4+ 8.729e-04 7.910e-04 -3.059 -3.102 -0.043 (0)
NH3 1.032e-06 1.034e-06 -5.986 -5.985 0.001 (0)
N(0) 1.166e-05
N2 5.831e-06 5.842e-06 -5.234 -5.233 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.523 -61.565 -0.042 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.652 -83.694 -0.042 29.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.199 -73.198 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 0 atm)
Aragonite -0.69 -9.03 -8.34 CaCO3
Calcite -0.55 -9.03 -8.48 CaCO3
CH4(g) -0.86 -3.66 -2.80 CH4 Pressure 0.1 atm, phi 0.999
CO2(g) -0.82 -2.29 -1.47 CO2 Pressure 0.2 atm, phi 0.998
H2(g) -6.49 -9.59 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.997
N2(g) -2.06 -5.23 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.76 -5.99 1.77 NH3
O2(g) -70.31 -73.20 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 4.10e+01 liters/mole
P * Vm / RT: 0.99774 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.56 2.757e-01 0.999 2.675e-22 2.620e-01 2.620e-01
CO2(g) -0.57 2.711e-01 0.997 2.997e-02 2.575e-01 2.275e-01
H2O(g) -1.50 3.154e-02 0.996 2.977e-02 2.997e-02 1.923e-04
N2(g) -1.76 1.738e-02 1.000 0.000e+00 1.651e-02 1.651e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.657e-02 1.657e-02
Ca 2.501e-03 2.502e-03
N 1.979e-03 1.979e-03
----------------------------Description of solution----------------------------
pH = 6.180 Charge balance
pe = -2.966 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 517
Density (g/cm³) = 0.99754
Volume (L) = 1.00381
Activity of water = 1.000
Ionic strength (mol/kgw) = 9.176e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 6.957e-03
Total CO2 (mol/kg) = 1.613e-02
Temperature (°C) = 25.00
Pressure (atm) = 0.60
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 32
Total H = 1.110692e+02
Total O = 5.556559e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.210e-07 6.605e-07 -6.142 -6.180 -0.038 0.00
OH- 1.695e-08 1.532e-08 -7.771 -7.815 -0.044 -4.04
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
C(-4) 4.337e-04
CH4 4.337e-04 4.346e-04 -3.363 -3.362 0.001 35.45
C(4) 1.613e-02
CO2 9.174e-03 9.193e-03 -2.037 -2.037 0.001 34.43
HCO3- 6.814e-03 6.189e-03 -2.167 -2.208 -0.042 24.76
CaHCO3+ 1.394e-04 1.268e-04 -3.856 -3.897 -0.041 9.72
(CO2)2 1.548e-06 1.551e-06 -5.810 -5.809 0.001 68.87
CaCO3 1.183e-06 1.185e-06 -5.927 -5.926 0.001 -14.60
CO3-2 6.456e-07 4.395e-07 -6.190 -6.357 -0.167 -5.03
Ca 2.501e-03
Ca+2 2.360e-03 1.606e-03 -2.627 -2.794 -0.167 -17.94
CaHCO3+ 1.394e-04 1.268e-04 -3.856 -3.897 -0.041 9.72
CaCO3 1.183e-06 1.185e-06 -5.927 -5.926 0.001 -14.60
CaOH+ 4.455e-10 4.033e-10 -9.351 -9.394 -0.043 (0)
H(0) 5.262e-10
H2 2.631e-10 2.636e-10 -9.580 -9.579 0.001 28.61
N(-3) 1.955e-03
NH4+ 1.954e-03 1.760e-03 -2.709 -2.754 -0.045 (0)
NH3 1.516e-06 1.519e-06 -5.819 -5.818 0.001 (0)
N(0) 2.315e-05
N2 1.158e-05 1.160e-05 -4.936 -4.936 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.570 -61.614 -0.045 25.03
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.711 -83.756 -0.045 29.55
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.223 -73.222 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Aragonite -0.82 -9.15 -8.34 CaCO3
Calcite -0.67 -9.15 -8.48 CaCO3
CH4(g) -0.56 -3.36 -2.80 CH4 Pressure 0.3 atm, phi 0.999
CO2(g) -0.57 -2.04 -1.47 CO2 Pressure 0.3 atm, phi 0.997
H2(g) -6.48 -9.58 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.996
N2(g) -1.76 -4.94 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.59 -5.82 1.77 NH3
O2(g) -70.33 -73.22 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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 (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 2.16e+01 liters/mole
P * Vm / RT: 0.99589 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.26 5.504e-01 0.998 2.675e-22 5.238e-01 5.238e-01
CO2(g) -0.29 5.096e-01 0.994 2.997e-02 4.850e-01 4.550e-01
H2O(g) -1.50 3.165e-02 0.992 2.977e-02 3.012e-02 3.446e-04
N2(g) -1.46 3.459e-02 1.001 0.000e+00 3.292e-02 3.292e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.717e-02 2.719e-02
Ca 2.500e-03 2.502e-03
N 4.158e-03 4.161e-03
----------------------------Description of solution----------------------------
pH = 6.021 Charge balance
pe = -2.810 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 596
Density (g/cm³) = 0.99775
Volume (L) = 1.00453
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.126e-02
Mass of water (kg) = 1.001e+00
Total alkalinity (eq/kg) = 9.112e-03
Total CO2 (mol/kg) = 2.631e-02
Temperature (°C) = 25.00
Pressure (atm) = 1.13
Electrical balance (eq) = -1.202e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 34
Total H = 1.111264e+02
Total O = 5.561044e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.047e-06 9.523e-07 -5.980 -6.021 -0.041 0.00
OH- 1.187e-08 1.062e-08 -7.925 -7.974 -0.048 -4.03
H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07
C(-4) 8.642e-04
CH4 8.642e-04 8.664e-04 -3.063 -3.062 0.001 35.46
C(4) 2.631e-02
CO2 1.719e-02 1.723e-02 -1.765 -1.764 0.001 34.43
HCO3- 8.934e-03 8.044e-03 -2.049 -2.095 -0.046 24.78
CaHCO3+ 1.738e-04 1.568e-04 -3.760 -3.805 -0.045 9.73
(CO2)2 5.436e-06 5.450e-06 -5.265 -5.264 0.001 68.87
CaCO3 1.014e-06 1.017e-06 -5.994 -5.993 0.001 -14.60
CO3-2 6.027e-07 3.962e-07 -6.220 -6.402 -0.182 -4.99
Ca 2.500e-03
Ca+2 2.325e-03 1.527e-03 -2.634 -2.816 -0.182 -17.91
CaHCO3+ 1.738e-04 1.568e-04 -3.760 -3.805 -0.045 9.73
CaCO3 1.014e-06 1.017e-06 -5.994 -5.993 0.001 -14.60
CaOH+ 2.966e-10 2.660e-10 -9.528 -9.575 -0.047 (0)
H(0) 5.340e-10
H2 2.670e-10 2.677e-10 -9.574 -9.572 0.001 28.61
N(-3) 4.112e-03
NH4+ 4.110e-03 3.665e-03 -2.386 -2.436 -0.050 (0)
NH3 2.187e-06 2.193e-06 -5.660 -5.659 0.001 (0)
N(0) 4.606e-05
N2 2.303e-05 2.309e-05 -4.638 -4.637 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.585 -61.634 -0.049 25.04
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.733 -83.782 -0.049 29.56
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.237 -73.236 0.001 30.40
------------------------------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) -0.26 -3.06 -2.80 CH4 Pressure 0.6 atm, phi 0.998
CO2(g) -0.30 -1.76 -1.47 CO2 Pressure 0.5 atm, phi 0.994
H2(g) -6.47 -9.57 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.992
N2(g) -1.46 -4.64 -3.18 N2 Pressure 0.0 atm, phi 1.001
NH3(g) -7.43 -5.66 1.77 NH3
O2(g) -70.34 -73.24 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 4.
------------------------------------
-------------------------------
End of Run after 0.035 Seconds.
-------------------------------
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