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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
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
MEAN_GAMMAS
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
Viscosity (mPa s) = 0.89002
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
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 -3.519e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -2.453e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 5.972e-03 5.972e-03
Ca 2.453e-03 2.453e-03
----------------------------Description of solution----------------------------
pH = 6.969 Charge balance
pe = -1.247 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 457
Density (g/cm³) = 0.99737
Volume (L) = 1.00304
Viscosity (mPa s) = 0.89454
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.281e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.906e-03
Total CO2 (mol/kg) = 5.972e-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 = 5.552061e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.164e-07 1.075e-07 -6.934 -6.969 -0.035 0.00
OH- 1.032e-07 9.418e-08 -6.986 -7.026 -0.040 -4.05
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 4.428e-25
CH4 4.428e-25 4.435e-25 -24.354 -24.353 0.001 35.46
C(4) 5.972e-03
HCO3- 4.857e-03 4.452e-03 -2.314 -2.351 -0.038 24.63
CO2 1.075e-03 1.076e-03 -2.969 -2.968 0.000 34.43
CaHCO3+ 3.189e-05 2.927e-05 -4.496 -4.534 -0.037 122.68
CaCO3 5.554e-06 5.563e-06 -5.255 -5.255 0.001 -14.60
CO3-2 2.752e-06 1.943e-06 -5.560 -5.711 -0.151 -3.73
(CO2)2 2.121e-08 2.125e-08 -7.673 -7.673 0.001 68.87
Ca 2.453e-03
Ca+2 2.415e-03 1.704e-03 -2.617 -2.768 -0.151 -17.97
CaHCO3+ 3.189e-05 2.927e-05 -4.496 -4.534 -0.037 122.68
CaCO3 5.554e-06 5.563e-06 -5.255 -5.255 0.001 -14.60
CaOH+ 2.879e-09 2.632e-09 -8.541 -8.580 -0.039 (0)
H(0) 5.087e-15
H2 2.544e-15 2.548e-15 -14.595 -14.594 0.001 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.193 -63.192 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 6.972e-03 6.972e-03
Ca 2.453e-03 2.453e-03
N 7.000e-05 7.000e-05
----------------------------Description of solution----------------------------
pH = 6.829 Charge balance
pe = -3.721 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 459
Density (g/cm³) = 0.99737
Volume (L) = 1.00307
Viscosity (mPa s) = 0.89504
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.354e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.976e-03
Total CO2 (mol/kg) = 6.472e-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 = 5.552161e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.605e-07 1.481e-07 -6.795 -6.829 -0.035 0.00
OH- 7.491e-08 6.835e-08 -7.125 -7.165 -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) 6.472e-03
HCO3- 4.931e-03 4.518e-03 -2.307 -2.345 -0.038 24.63
CO2 1.503e-03 1.504e-03 -2.823 -2.823 0.000 34.43
CaHCO3+ 3.232e-05 2.966e-05 -4.490 -4.528 -0.037 122.68
CaCO3 4.086e-06 4.093e-06 -5.389 -5.388 0.001 -14.60
CO3-2 2.030e-06 1.431e-06 -5.692 -5.844 -0.152 -3.72
(CO2)2 4.147e-08 4.154e-08 -7.382 -7.382 0.001 68.87
Ca 2.453e-03
Ca+2 2.417e-03 1.702e-03 -2.617 -2.769 -0.152 -17.97
CaHCO3+ 3.232e-05 2.966e-05 -4.490 -4.528 -0.037 122.68
CaCO3 4.086e-06 4.093e-06 -5.389 -5.388 0.001 -14.60
CaOH+ 2.088e-09 1.908e-09 -8.680 -8.720 -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) 6.987e-05
NH4+ 6.962e-05 6.337e-05 -4.157 -4.198 -0.041 (0)
NH3 2.435e-07 2.439e-07 -6.614 -6.613 0.001 (0)
N(0) 1.380e-07
N2 6.901e-08 6.913e-08 -7.161 -7.160 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.355 -62.395 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.708 -84.748 -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 7.972e-03 7.972e-03
Ca 2.453e-03 2.453e-03
N 1.400e-04 1.400e-04
----------------------------Description of solution----------------------------
pH = 6.727 Charge balance
pe = -3.642 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 462
Density (g/cm³) = 0.99737
Volume (L) = 1.00310
Viscosity (mPa s) = 0.89549
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.425e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.046e-03
Total CO2 (mol/kg) = 6.972e-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 = 5.552261e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.034e-07 1.877e-07 -6.692 -6.727 -0.035 0.00
OH- 5.913e-08 5.392e-08 -7.228 -7.268 -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) 6.972e-03
HCO3- 5.003e-03 4.582e-03 -2.301 -2.339 -0.038 24.63
CO2 1.932e-03 1.934e-03 -2.714 -2.714 0.000 34.43
CaHCO3+ 3.275e-05 3.004e-05 -4.485 -4.522 -0.038 122.68
CaCO3 3.265e-06 3.271e-06 -5.486 -5.485 0.001 -14.60
CO3-2 1.627e-06 1.145e-06 -5.789 -5.941 -0.152 -3.72
(CO2)2 6.852e-08 6.864e-08 -7.164 -7.163 0.001 68.87
Ca 2.453e-03
Ca+2 2.417e-03 1.700e-03 -2.617 -2.770 -0.153 -17.97
CaHCO3+ 3.275e-05 3.004e-05 -4.485 -4.522 -0.038 122.68
CaCO3 3.265e-06 3.271e-06 -5.486 -5.485 0.001 -14.60
CaOH+ 1.646e-09 1.503e-09 -8.784 -8.823 -0.039 (0)
H(0) 9.577e-10
H2 4.789e-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 3.844e-07 3.850e-07 -6.415 -6.414 0.001 (0)
N(0) 2.470e-07
N2 1.235e-07 1.237e-07 -6.908 -6.908 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.403 -62.444 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.804 -84.845 -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 -0.37 -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 -6.91 -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 8.972e-03 8.972e-03
Ca 2.453e-03 2.453e-03
N 2.100e-04 2.100e-04
----------------------------Description of solution----------------------------
pH = 6.645 Charge balance
pe = -3.572 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 465
Density (g/cm³) = 0.99737
Volume (L) = 1.00313
Viscosity (mPa s) = 0.89590
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.495e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.116e-03
Total CO2 (mol/kg) = 7.472e-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 = 5.552361e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.453e-07 2.263e-07 -6.610 -6.645 -0.035 0.00
OH- 4.906e-08 4.473e-08 -7.309 -7.349 -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) 7.472e-03
HCO3- 5.074e-03 4.646e-03 -2.295 -2.333 -0.038 24.63
CO2 2.361e-03 2.364e-03 -2.627 -2.626 0.000 34.43
CaHCO3+ 3.317e-05 3.041e-05 -4.479 -4.517 -0.038 122.68
CaCO3 2.742e-06 2.747e-06 -5.562 -5.561 0.001 -14.60
CO3-2 1.370e-06 9.631e-07 -5.863 -6.016 -0.153 -3.72
(CO2)2 1.024e-07 1.025e-07 -6.990 -6.989 0.001 68.87
Ca 2.453e-03
Ca+2 2.417e-03 1.698e-03 -2.617 -2.770 -0.153 -17.97
CaHCO3+ 3.317e-05 3.041e-05 -4.479 -4.517 -0.038 122.68
CaCO3 2.742e-06 2.747e-06 -5.562 -5.561 0.001 -14.60
CaOH+ 1.364e-09 1.245e-09 -8.865 -8.905 -0.039 (0)
H(0) 1.008e-09
H2 5.040e-10 5.049e-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 4.784e-07 4.792e-07 -6.320 -6.319 0.001 (0)
N(0) 3.281e-07
N2 1.640e-07 1.643e-07 -6.785 -6.784 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.456 -62.497 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.879 -84.920 -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) -3.61 -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 9.866e-01 0.998 0.000e+00 4.502e-04 4.502e-04
CO2(g) -1.09 8.149e-02 0.994 0.000e+00 3.719e-05 3.719e-05
H2O(g) -1.50 3.157e-02 0.995 0.000e+00 1.441e-05 1.441e-05
N2(g) -3.44 3.610e-04 1.000 0.000e+00 1.647e-07 1.647e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.485e-03 9.485e-03
Ca 2.453e-03 2.453e-03
N 2.797e-04 2.797e-04
----------------------------Description of solution----------------------------
pH = 6.584 Charge balance
pe = -3.504 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 467
Density (g/cm³) = 0.99738
Volume (L) = 1.00315
Viscosity (mPa s) = 0.89624
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.565e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.185e-03
Total CO2 (mol/kg) = 7.935e-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 = 5.552452e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.824e-07 2.604e-07 -6.549 -6.584 -0.035 0.00
OH- 4.265e-08 3.887e-08 -7.370 -7.410 -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) 7.935e-03
HCO3- 5.144e-03 4.708e-03 -2.289 -2.327 -0.038 24.63
CO2 2.753e-03 2.757e-03 -2.560 -2.560 0.000 34.43
CaHCO3+ 3.358e-05 3.077e-05 -4.474 -4.512 -0.038 122.68
CaCO3 2.411e-06 2.415e-06 -5.618 -5.617 0.001 -14.60
CO3-2 1.208e-06 8.481e-07 -5.918 -6.072 -0.154 -3.72
(CO2)2 1.392e-07 1.395e-07 -6.856 -6.855 0.001 68.87
Ca 2.453e-03
Ca+2 2.417e-03 1.695e-03 -2.617 -2.771 -0.154 -17.96
CaHCO3+ 3.358e-05 3.077e-05 -4.474 -4.512 -0.038 122.68
CaCO3 2.411e-06 2.415e-06 -5.618 -5.617 0.001 -14.60
CaOH+ 1.184e-09 1.080e-09 -8.927 -8.966 -0.040 (0)
H(0) 9.779e-10
H2 4.890e-10 4.898e-10 -9.311 -9.310 0.001 28.61
N(-3) 2.792e-04
NH4+ 2.787e-04 2.533e-04 -3.555 -3.596 -0.041 (0)
NH3 5.534e-07 5.544e-07 -6.257 -6.256 0.001 (0)
N(0) 4.809e-07
N2 2.404e-07 2.409e-07 -6.619 -6.618 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.414 -62.455 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.824 -84.865 -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 -6.62 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -8.03 -6.26 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 9.437e-01 0.998 0.000e+00 2.520e-03 2.520e-03
CO2(g) -0.91 1.238e-01 0.994 0.000e+00 3.305e-04 3.305e-04
H2O(g) -1.50 3.158e-02 0.995 0.000e+00 8.432e-05 8.432e-05
N2(g) -3.02 9.612e-04 1.000 0.000e+00 2.567e-06 2.567e-06
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.112e-02 1.112e-02
Ca 2.453e-03 2.453e-03
N 5.549e-04 5.549e-04
----------------------------Description of solution----------------------------
pH = 6.425 Charge balance
pe = -3.320 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 477
Density (g/cm³) = 0.99741
Volume (L) = 1.00320
Viscosity (mPa s) = 0.89735
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.837e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.460e-03
Total CO2 (mol/kg) = 9.640e-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 = 5.552787e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 4.083e-07 3.760e-07 -6.389 -6.425 -0.036 0.00
OH- 2.958e-08 2.692e-08 -7.529 -7.570 -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) 9.640e-03
HCO3- 5.419e-03 4.953e-03 -2.266 -2.305 -0.039 24.64
CO2 4.182e-03 4.187e-03 -2.379 -2.378 0.001 34.43
CaHCO3+ 3.516e-05 3.219e-05 -4.454 -4.492 -0.038 122.68
CaCO3 1.746e-06 1.749e-06 -5.758 -5.757 0.001 -14.60
CO3-2 8.851e-07 6.179e-07 -6.053 -6.209 -0.156 -3.71
(CO2)2 3.213e-07 3.218e-07 -6.493 -6.492 0.001 68.87
Ca 2.453e-03
Ca+2 2.416e-03 1.685e-03 -2.617 -2.773 -0.156 -17.96
CaHCO3+ 3.516e-05 3.219e-05 -4.454 -4.492 -0.038 122.68
CaCO3 1.746e-06 1.749e-06 -5.758 -5.757 0.001 -14.60
CaOH+ 8.161e-10 7.438e-10 -9.088 -9.129 -0.040 (0)
H(0) 8.711e-10
H2 4.355e-10 4.363e-10 -9.361 -9.360 0.001 28.61
N(-3) 5.536e-04
NH4+ 5.529e-04 5.018e-04 -3.257 -3.299 -0.042 (0)
NH3 7.592e-07 7.606e-07 -6.120 -6.119 0.001 (0)
N(0) 1.280e-06
N2 6.402e-07 6.413e-07 -6.194 -6.193 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.285 -62.327 -0.042 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.645 -84.687 -0.042 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 -8.98 -8.34 CaCO3
Calcite -0.50 -8.98 -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) -3.02 -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 8.731e-01 0.998 0.000e+00 6.645e-03 6.645e-03
CO2(g) -0.72 1.927e-01 0.994 0.000e+00 1.466e-03 1.466e-03
H2O(g) -1.50 3.159e-02 0.994 0.000e+00 2.404e-04 2.404e-04
N2(g) -2.58 2.636e-03 1.000 0.000e+00 2.006e-05 2.006e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.386e-02 1.386e-02
Ca 2.453e-03 2.453e-03
N 1.080e-03 1.080e-03
----------------------------Description of solution----------------------------
pH = 6.272 Charge balance
pe = -3.138 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 497
Density (g/cm³) = 0.99746
Volume (L) = 1.00327
Viscosity (mPa s) = 0.89888
Activity of water = 1.000
Ionic strength (mol/kgw) = 8.355e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.982e-03
Total CO2 (mol/kg) = 1.249e-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 = 5.553344e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 5.823e-07 5.351e-07 -6.235 -6.272 -0.037 0.00
OH- 2.084e-08 1.891e-08 -7.681 -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) 1.249e-02
CO2 6.509e-03 6.517e-03 -2.187 -2.186 0.001 34.43
HCO3- 5.940e-03 5.416e-03 -2.226 -2.266 -0.040 24.64
CaHCO3+ 3.812e-05 3.480e-05 -4.419 -4.458 -0.040 122.68
CaCO3 1.327e-06 1.329e-06 -5.877 -5.876 0.001 -14.60
(CO2)2 7.781e-07 7.796e-07 -6.109 -6.108 0.001 68.87
CO3-2 6.869e-07 4.747e-07 -6.163 -6.324 -0.160 -3.70
Ca 2.453e-03
Ca+2 2.414e-03 1.667e-03 -2.617 -2.778 -0.161 -17.95
CaHCO3+ 3.812e-05 3.480e-05 -4.419 -4.458 -0.040 122.68
CaCO3 1.327e-06 1.329e-06 -5.877 -5.876 0.001 -14.60
CaOH+ 5.685e-10 5.168e-10 -9.245 -9.287 -0.041 (0)
H(0) 7.648e-10
H2 3.824e-10 3.831e-10 -9.417 -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 1.034e-06 1.036e-06 -5.985 -5.984 0.001 (0)
N(0) 3.511e-06
N2 1.756e-06 1.759e-06 -5.756 -5.755 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.133 -62.176 -0.043 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.437 -84.480 -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 -9.10 -8.34 CaCO3
Calcite -0.62 -9.10 -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 7.773e-01 0.998 0.000e+00 1.489e-02 1.489e-02
CO2(g) -0.55 2.836e-01 0.994 0.000e+00 5.433e-03 5.433e-03
H2O(g) -1.50 3.161e-02 0.994 0.000e+00 6.054e-04 6.054e-04
N2(g) -2.13 7.467e-03 1.000 0.000e+00 1.430e-04 1.430e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.765e-02 1.765e-02
Ca 2.453e-03 2.453e-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) = 530
Density (g/cm³) = 0.99754
Volume (L) = 1.00338
Viscosity (mPa s) = 0.90075
Activity of water = 1.000
Ionic strength (mol/kgw) = 9.214e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.850e-03
Total CO2 (mol/kg) = 1.643e-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 = 5.554114e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.537e-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 1.224e-03 -2.913 -2.912 0.001 35.46
C(4) 1.643e-02
CO2 9.579e-03 9.592e-03 -2.019 -2.018 0.001 34.43
HCO3- 6.803e-03 6.178e-03 -2.167 -2.209 -0.042 24.64
CaHCO3+ 4.289e-05 3.901e-05 -4.368 -4.409 -0.041 122.69
(CO2)2 1.685e-06 1.689e-06 -5.773 -5.772 0.001 68.87
CaCO3 1.152e-06 1.155e-06 -5.938 -5.938 0.001 -14.60
CO3-2 6.171e-07 4.198e-07 -6.210 -6.377 -0.167 -3.68
Ca 2.453e-03
Ca+2 2.409e-03 1.638e-03 -2.618 -2.786 -0.168 -17.94
CaHCO3+ 4.289e-05 3.901e-05 -4.368 -4.409 -0.041 122.69
CaCO3 1.152e-06 1.155e-06 -5.938 -5.938 0.001 -14.60
CaOH+ 4.347e-10 3.935e-10 -9.362 -9.405 -0.043 (0)
H(0) 6.743e-10
H2 3.372e-10 3.379e-10 -9.472 -9.471 0.001 28.61
N(-3) 1.944e-03
NH4+ 1.943e-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) 9.945e-06
N2 4.972e-06 4.983e-06 -5.303 -5.303 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 -84.228 -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 -9.16 -8.34 CaCO3
Calcite -0.68 -9.16 -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 6.819e-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 1.683e-02 1.000 0.000e+00 7.780e-04 7.780e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.137e-02 2.136e-02
Ca 2.453e-03 2.453e-03
N 2.924e-03 2.924e-03
----------------------------Description of solution----------------------------
pH = 6.101 Charge balance
pe = -2.919 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 566
Density (g/cm³) = 0.99762
Volume (L) = 1.00348
Viscosity (mPa s) = 0.90252
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.016e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 7.808e-03
Total CO2 (mol/kg) = 2.029e-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 = 5.554898e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 8.681e-07 7.925e-07 -6.061 -6.101 -0.040 0.00
OH- 1.420e-08 1.277e-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) 2.029e-02
CO2 1.248e-02 1.250e-02 -1.904 -1.903 0.001 34.43
HCO3- 7.756e-03 7.015e-03 -2.110 -2.154 -0.044 24.65
CaHCO3+ 4.799e-05 4.348e-05 -4.319 -4.362 -0.043 122.69
(CO2)2 2.862e-06 2.869e-06 -5.543 -5.542 0.001 68.87
CaCO3 1.119e-06 1.121e-06 -5.951 -5.950 0.001 -14.60
CO3-2 6.204e-07 4.152e-07 -6.207 -6.382 -0.174 -3.66
Ca 2.453e-03
Ca+2 2.404e-03 1.608e-03 -2.619 -2.794 -0.175 -17.92
CaHCO3+ 4.799e-05 4.348e-05 -4.319 -4.362 -0.043 122.69
CaCO3 1.119e-06 1.121e-06 -5.951 -5.950 0.001 -14.60
CaOH+ 3.734e-10 3.365e-10 -9.428 -9.473 -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) 2.902e-03
NH4+ 2.900e-03 2.600e-03 -2.538 -2.585 -0.047 (0)
NH3 1.865e-06 1.870e-06 -5.729 -5.728 0.001 (0)
N(0) 2.241e-05
N2 1.121e-05 1.123e-05 -4.951 -4.950 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.751 -61.798 -0.047 25.03
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.957 -84.004 -0.047 29.56
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 -0.84 -9.18 -8.34 CaCO3
Calcite -0.70 -9.18 -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 4.373e-02 4.373e-02
H2O(g) -1.50 3.163e-02 0.993 0.000e+00 3.252e-03 3.252e-03
N2(g) -1.60 2.537e-02 1.001 0.000e+00 2.608e-03 2.608e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.374e-02 2.374e-02
Ca 2.453e-03 2.453e-03
N 3.533e-03 3.533e-03
----------------------------Description of solution----------------------------
pH = 6.071 Charge balance
pe = -2.876 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 588
Density (g/cm³) = 0.99767
Volume (L) = 1.00356
Viscosity (mPa s) = 0.90362
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.075e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 8.406e-03
Total CO2 (mol/kg) = 2.277e-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 = 5.555490e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.319e-07 8.490e-07 -6.031 -6.071 -0.040 0.00
OH- 1.329e-08 1.192e-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) 9.699e-04
CH4 9.699e-04 9.723e-04 -3.013 -3.012 0.001 35.46
C(4) 2.277e-02
CO2 1.436e-02 1.439e-02 -1.843 -1.842 0.001 34.43
HCO3- 8.350e-03 7.534e-03 -2.078 -2.123 -0.045 24.65
CaHCO3+ 5.109e-05 4.618e-05 -4.292 -4.336 -0.044 122.69
(CO2)2 3.789e-06 3.799e-06 -5.421 -5.420 0.001 68.87
CaCO3 1.109e-06 1.112e-06 -5.955 -5.954 0.001 -14.60
CO3-2 6.280e-07 4.162e-07 -6.202 -6.381 -0.179 -3.65
Ca 2.453e-03
Ca+2 2.401e-03 1.590e-03 -2.620 -2.799 -0.179 -17.92
CaHCO3+ 5.109e-05 4.618e-05 -4.292 -4.336 -0.044 122.69
CaCO3 1.109e-06 1.112e-06 -5.955 -5.954 0.001 -14.60
CaOH+ 3.456e-10 3.106e-10 -9.461 -9.508 -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) 3.500e-03
NH4+ 3.498e-03 3.126e-03 -2.456 -2.505 -0.049 (0)
NH3 2.093e-06 2.098e-06 -5.679 -5.678 0.001 (0)
N(0) 3.379e-05
N2 1.689e-05 1.694e-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 -0.84 -9.18 -8.34 CaCO3
Calcite -0.70 -9.18 -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 7.039e-03 7.039e-03
N2(g) -1.51 3.068e-02 1.001 0.000e+00 6.827e-03 6.827e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.506e-02 2.506e-02
Ca 2.453e-03 2.453e-03
N 3.846e-03 3.845e-03
----------------------------Description of solution----------------------------
pH = 6.055 Charge balance
pe = -2.853 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 600
Density (g/cm³) = 0.99770
Volume (L) = 1.00365
Viscosity (mPa s) = 0.90420
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.105e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 8.711e-03
Total CO2 (mol/kg) = 2.415e-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 = 5.556019e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.682e-07 8.811e-07 -6.014 -6.055 -0.041 0.00
OH- 1.282e-08 1.148e-08 -7.892 -7.940 -0.048 -4.03
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07
C(-4) 9.119e-04
CH4 9.119e-04 9.142e-04 -3.040 -3.039 0.001 35.46
C(4) 2.415e-02
CO2 1.543e-02 1.546e-02 -1.812 -1.811 0.001 34.43
HCO3- 8.653e-03 7.798e-03 -2.063 -2.108 -0.045 24.65
CaHCO3+ 5.266e-05 4.754e-05 -4.279 -4.323 -0.044 122.69
(CO2)2 4.373e-06 4.384e-06 -5.359 -5.358 0.001 68.87
CaCO3 1.100e-06 1.103e-06 -5.959 -5.958 0.001 -14.60
CO3-2 6.294e-07 4.151e-07 -6.201 -6.382 -0.181 -3.65
Ca 2.453e-03
Ca+2 2.399e-03 1.581e-03 -2.620 -2.801 -0.181 -17.91
CaHCO3+ 5.266e-05 4.754e-05 -4.279 -4.323 -0.044 122.69
CaCO3 1.100e-06 1.103e-06 -5.959 -5.958 0.001 -14.60
CaOH+ 3.315e-10 2.977e-10 -9.479 -9.526 -0.047 (0)
H(0) 5.562e-10
H2 2.781e-10 2.788e-10 -9.556 -9.555 0.001 28.61
N(-3) 3.805e-03
NH4+ 3.803e-03 3.394e-03 -2.420 -2.469 -0.049 (0)
NH3 2.190e-06 2.195e-06 -5.660 -5.659 0.001 (0)
N(0) 4.086e-05
N2 2.043e-05 2.048e-05 -4.690 -4.689 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.604 -61.653 -0.049 25.04
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.770 -83.818 -0.049 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 -0.85 -9.18 -8.34 CaCO3
Calcite -0.70 -9.18 -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 2.571e-02 2.571e-02
Ca 2.453e-03 2.453e-03
N 3.992e-03 3.992e-03
----------------------------Description of solution----------------------------
pH = 6.047 Charge balance
pe = -2.841 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 605
Density (g/cm³) = 0.99771
Volume (L) = 1.00376
Viscosity (mPa s) = 0.90448
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.119e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.853e-03
Total CO2 (mol/kg) = 2.483e-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 = 26
Total H = 1.110450e+02
Total O = 5.556694e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.870e-07 8.978e-07 -6.006 -6.047 -0.041 0.00
OH- 1.259e-08 1.127e-08 -7.900 -7.948 -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) 2.483e-02
CO2 1.597e-02 1.600e-02 -1.797 -1.796 0.001 34.43
HCO3- 8.795e-03 7.921e-03 -2.056 -2.101 -0.045 24.65
CaHCO3+ 5.338e-05 4.816e-05 -4.273 -4.317 -0.045 122.69
(CO2)2 4.685e-06 4.697e-06 -5.329 -5.328 0.001 68.87
CaCO3 1.093e-06 1.096e-06 -5.961 -5.960 0.001 -14.60
CO3-2 6.288e-07 4.138e-07 -6.201 -6.383 -0.182 -3.64
Ca 2.453e-03
Ca+2 2.398e-03 1.577e-03 -2.620 -2.802 -0.182 -17.91
CaHCO3+ 5.338e-05 4.816e-05 -4.273 -4.317 -0.045 122.69
CaCO3 1.093e-06 1.096e-06 -5.961 -5.960 0.001 -14.60
CaOH+ 3.247e-10 2.913e-10 -9.489 -9.536 -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) 3.947e-03
NH4+ 3.945e-03 3.519e-03 -2.404 -2.454 -0.050 (0)
NH3 2.228e-06 2.234e-06 -5.652 -5.651 0.001 (0)
N(0) 4.449e-05
N2 2.225e-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 -61.631 -0.049 25.04
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.741 -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 -0.85 -9.19 -8.34 CaCO3
Calcite -0.71 -9.19 -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 2.603e-02 2.604e-02
Ca 2.452e-03 2.453e-03
N 4.062e-03 4.063e-03
----------------------------Description of solution----------------------------
pH = 6.043 Charge balance
pe = -2.835 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 607
Density (g/cm³) = 0.99772
Volume (L) = 1.00397
Viscosity (mPa s) = 0.90461
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.126e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.920e-03
Total CO2 (mol/kg) = 2.517e-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 = 1.110669e+02
Total O = 5.557851e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 9.966e-07 9.064e-07 -6.001 -6.043 -0.041 0.00
OH- 1.247e-08 1.116e-08 -7.904 -7.952 -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) 2.517e-02
CO2 1.624e-02 1.627e-02 -1.789 -1.789 0.001 34.43
HCO3- 8.862e-03 7.979e-03 -2.052 -2.098 -0.046 24.65
CaHCO3+ 5.371e-05 4.845e-05 -4.270 -4.315 -0.045 122.69
(CO2)2 4.845e-06 4.858e-06 -5.315 -5.314 0.001 68.87
CaCO3 1.090e-06 1.092e-06 -5.963 -5.962 0.001 -14.60
CO3-2 6.281e-07 4.129e-07 -6.202 -6.384 -0.182 -3.64
Ca 2.452e-03
Ca+2 2.397e-03 1.575e-03 -2.620 -2.803 -0.183 -17.91
CaHCO3+ 5.371e-05 4.845e-05 -4.270 -4.315 -0.045 122.69
CaCO3 1.090e-06 1.092e-06 -5.963 -5.962 0.001 -14.60
CaOH+ 3.213e-10 2.882e-10 -9.493 -9.540 -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) 4.016e-03
NH4+ 4.014e-03 3.579e-03 -2.396 -2.446 -0.050 (0)
NH3 2.244e-06 2.250e-06 -5.649 -5.648 0.001 (0)
N(0) 4.631e-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 -61.572 -61.621 -0.049 25.04
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.727 -83.776 -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 -0.85 -9.19 -8.34 CaCO3
Calcite -0.71 -9.19 -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 2.810e-22 2.664e-22 2.664e-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
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 2.664e-22 5.242e-04 5.242e-04
CO2(g) -1.49 3.208e-02 1.000 2.997e-02 3.042e-02 4.562e-04
H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.337e-05
N2(g) -4.45 3.523e-05 1.000 0.000e+00 3.341e-05 3.341e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 5.992e-03 5.992e-03
Ca 2.453e-03 2.453e-03
N 3.171e-06 3.171e-06
----------------------------Description of solution----------------------------
pH = 6.963 Charge balance
pe = -3.527 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 457
Density (g/cm³) = 0.99733
Volume (L) = 1.00308
Viscosity (mPa s) = 0.89457
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.284e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.909e-03
Total CO2 (mol/kg) = 5.991e-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 = 25
Total H = 1.110125e+02
Total O = 5.552066e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.180e-07 1.089e-07 -6.928 -6.963 -0.035 0.00
OH- 1.018e-07 9.291e-08 -6.992 -7.032 -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) 5.991e-03
HCO3- 4.861e-03 4.455e-03 -2.313 -2.351 -0.038 24.63
CO2 1.090e-03 1.091e-03 -2.963 -2.962 0.000 34.43
CaHCO3+ 3.191e-05 2.929e-05 -4.496 -4.533 -0.037 122.68
CaCO3 5.482e-06 5.491e-06 -5.261 -5.260 0.001 -14.61
CO3-2 2.717e-06 1.918e-06 -5.566 -5.717 -0.151 -3.73
(CO2)2 2.182e-08 2.186e-08 -7.661 -7.660 0.001 68.87
Ca 2.453e-03
Ca+2 2.416e-03 1.704e-03 -2.617 -2.769 -0.152 -17.98
CaHCO3+ 3.191e-05 2.929e-05 -4.496 -4.533 -0.037 122.68
CaCO3 5.482e-06 5.491e-06 -5.261 -5.260 0.001 -14.61
CaOH+ 2.840e-09 2.596e-09 -8.547 -8.586 -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) 3.124e-06
NH4+ 3.109e-06 2.831e-06 -5.507 -5.548 -0.041 (0)
NH3 1.479e-08 1.481e-08 -7.830 -7.829 0.001 (0)
N(0) 4.695e-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 -61.474 -61.514 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.172 -83.212 -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 2.664e-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 7.071e-05 1.000 0.000e+00 6.706e-05 6.706e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.012e-03 6.012e-03
Ca 2.453e-03 2.453e-03
N 5.884e-06 5.883e-06
----------------------------Description of solution----------------------------
pH = 6.957 Charge balance
pe = -3.558 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 457
Density (g/cm³) = 0.99733
Volume (L) = 1.00308
Viscosity (mPa s) = 0.89459
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.287e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.912e-03
Total CO2 (mol/kg) = 6.010e-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 = 25
Total H = 1.110126e+02
Total O = 5.552075e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.197e-07 1.105e-07 -6.922 -6.957 -0.035 0.00
OH- 1.003e-07 9.159e-08 -6.999 -7.038 -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) 6.010e-03
HCO3- 4.864e-03 4.458e-03 -2.313 -2.351 -0.038 24.63
CO2 1.106e-03 1.108e-03 -2.956 -2.956 0.000 34.43
CaHCO3+ 3.193e-05 2.930e-05 -4.496 -4.533 -0.037 122.68
CaCO3 5.407e-06 5.416e-06 -5.267 -5.266 0.001 -14.61
CO3-2 2.680e-06 1.892e-06 -5.572 -5.723 -0.151 -3.73
(CO2)2 2.248e-08 2.252e-08 -7.648 -7.647 0.001 68.87
Ca 2.453e-03
Ca+2 2.416e-03 1.704e-03 -2.617 -2.769 -0.152 -17.98
CaHCO3+ 3.193e-05 2.930e-05 -4.496 -4.533 -0.037 122.68
CaCO3 5.407e-06 5.416e-06 -5.267 -5.266 0.001 -14.61
CaOH+ 2.799e-09 2.559e-09 -8.553 -8.592 -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) 5.790e-06
NH4+ 5.762e-06 5.247e-06 -5.239 -5.280 -0.041 (0)
NH3 2.702e-08 2.706e-08 -7.568 -7.568 0.001 (0)
N(0) 9.423e-08
N2 4.712e-08 4.719e-08 -7.327 -7.326 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.439 -61.479 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.211 -83.251 -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 2.664e-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 1.062e-04 1.000 0.000e+00 1.008e-04 1.008e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.032e-03 6.031e-03
Ca 2.453e-03 2.453e-03
N 8.475e-06 8.475e-06
----------------------------Description of solution----------------------------
pH = 6.951 Charge balance
pe = -3.573 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 457
Density (g/cm³) = 0.99733
Volume (L) = 1.00308
Viscosity (mPa s) = 0.89461
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.290e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.914e-03
Total CO2 (mol/kg) = 6.029e-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 = 1.110127e+02
Total O = 5.552083e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.214e-07 1.121e-07 -6.916 -6.951 -0.035 0.00
OH- 9.894e-08 9.031e-08 -7.005 -7.044 -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) 6.029e-03
HCO3- 4.866e-03 4.460e-03 -2.313 -2.351 -0.038 24.63
CO2 1.123e-03 1.124e-03 -2.950 -2.949 0.000 34.43
CaHCO3+ 3.194e-05 2.932e-05 -4.496 -4.533 -0.037 122.68
CaCO3 5.334e-06 5.343e-06 -5.273 -5.272 0.001 -14.61
CO3-2 2.644e-06 1.867e-06 -5.578 -5.729 -0.151 -3.73
(CO2)2 2.315e-08 2.319e-08 -7.635 -7.635 0.001 68.87
Ca 2.453e-03
Ca+2 2.416e-03 1.704e-03 -2.617 -2.769 -0.152 -17.98
CaHCO3+ 3.194e-05 2.932e-05 -4.496 -4.533 -0.037 122.68
CaCO3 5.334e-06 5.343e-06 -5.273 -5.272 0.001 -14.61
CaOH+ 2.760e-09 2.523e-09 -8.559 -8.598 -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) 8.333e-06
NH4+ 8.295e-06 7.553e-06 -5.081 -5.122 -0.041 (0)
NH3 3.835e-08 3.841e-08 -7.416 -7.416 0.001 (0)
N(0) 1.416e-07
N2 7.080e-08 7.092e-08 -7.150 -7.149 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.420 -61.461 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.235 -83.275 -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 2.664e-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 6.051e-03 6.051e-03
Ca 2.453e-03 2.453e-03
N 1.100e-05 1.100e-05
----------------------------Description of solution----------------------------
pH = 6.944 Charge balance
pe = -3.581 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 457
Density (g/cm³) = 0.99733
Volume (L) = 1.00309
Viscosity (mPa s) = 0.89463
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.293e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.917e-03
Total CO2 (mol/kg) = 6.048e-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 = 1.110128e+02
Total O = 5.552092e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.231e-07 1.136e-07 -6.910 -6.944 -0.035 0.00
OH- 9.758e-08 8.906e-08 -7.011 -7.050 -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) 6.048e-03
HCO3- 4.869e-03 4.463e-03 -2.313 -2.350 -0.038 24.63
CO2 1.139e-03 1.140e-03 -2.943 -2.943 0.000 34.43
CaHCO3+ 3.196e-05 2.933e-05 -4.495 -4.533 -0.037 122.68
CaCO3 5.263e-06 5.272e-06 -5.279 -5.278 0.001 -14.61
CO3-2 2.609e-06 1.842e-06 -5.583 -5.735 -0.151 -3.73
(CO2)2 2.383e-08 2.387e-08 -7.623 -7.622 0.001 68.87
Ca 2.453e-03
Ca+2 2.416e-03 1.704e-03 -2.617 -2.769 -0.152 -17.98
CaHCO3+ 3.196e-05 2.933e-05 -4.495 -4.533 -0.037 122.68
CaCO3 5.263e-06 5.272e-06 -5.279 -5.278 0.001 -14.61
CaOH+ 2.722e-09 2.488e-09 -8.565 -8.604 -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) 1.082e-05
NH4+ 1.077e-05 9.803e-06 -4.968 -5.009 -0.041 (0)
NH3 4.908e-08 4.916e-08 -7.309 -7.308 0.001 (0)
N(0) 1.890e-07
N2 9.450e-08 9.466e-08 -7.025 -7.024 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.408 -61.448 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.252 -83.292 -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 2.664e-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 2.842e-04 1.000 0.000e+00 2.696e-04 2.696e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.130e-03 6.130e-03
Ca 2.453e-03 2.453e-03
N 2.089e-05 2.089e-05
----------------------------Description of solution----------------------------
pH = 6.921 Charge balance
pe = -3.593 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 457
Density (g/cm³) = 0.99733
Volume (L) = 1.00309
Viscosity (mPa s) = 0.89471
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.303e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.926e-03
Total CO2 (mol/kg) = 6.123e-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 = 5.552127e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.299e-07 1.199e-07 -6.886 -6.921 -0.035 0.00
OH- 9.248e-08 8.441e-08 -7.034 -7.074 -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) 6.123e-03
HCO3- 4.879e-03 4.472e-03 -2.312 -2.349 -0.038 24.63
CO2 1.204e-03 1.206e-03 -2.919 -2.919 0.000 34.43
CaHCO3+ 3.202e-05 2.939e-05 -4.495 -4.532 -0.037 122.68
CaCO3 4.998e-06 5.006e-06 -5.301 -5.300 0.001 -14.61
CO3-2 2.479e-06 1.749e-06 -5.606 -5.757 -0.151 -3.73
(CO2)2 2.664e-08 2.668e-08 -7.574 -7.574 0.001 68.87
Ca 2.453e-03
Ca+2 2.416e-03 1.704e-03 -2.617 -2.769 -0.152 -17.98
CaHCO3+ 3.202e-05 2.939e-05 -4.495 -4.532 -0.037 122.68
CaCO3 4.998e-06 5.006e-06 -5.301 -5.300 0.001 -14.61
CaOH+ 2.580e-09 2.358e-09 -8.588 -8.627 -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) 2.051e-05
NH4+ 2.043e-05 1.860e-05 -4.690 -4.731 -0.041 (0)
NH3 8.825e-08 8.840e-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 -61.384 -61.425 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.297 -83.338 -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.
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 2.664e-22 8.391e-03 8.391e-03
CO2(g) -1.41 3.929e-02 1.000 2.997e-02 3.726e-02 7.293e-03
H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.982e-02 4.786e-05
N2(g) -3.24 5.690e-04 1.000 0.000e+00 5.396e-04 5.396e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.288e-03 6.288e-03
Ca 2.453e-03 2.453e-03
N 4.072e-05 4.072e-05
----------------------------Description of solution----------------------------
pH = 6.878 Charge balance
pe = -3.582 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 458
Density (g/cm³) = 0.99733
Volume (L) = 1.00310
Viscosity (mPa s) = 0.89486
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.323e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.946e-03
Total CO2 (mol/kg) = 6.274e-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 = 26
Total H = 1.110141e+02
Total O = 5.552198e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.434e-07 1.323e-07 -6.843 -6.878 -0.035 0.00
OH- 8.379e-08 7.647e-08 -7.077 -7.117 -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) 6.274e-03
HCO3- 4.900e-03 4.490e-03 -2.310 -2.348 -0.038 24.63
CO2 1.335e-03 1.336e-03 -2.875 -2.874 0.000 34.43
CaHCO3+ 3.215e-05 2.950e-05 -4.493 -4.530 -0.037 122.68
CaCO3 4.545e-06 4.553e-06 -5.342 -5.342 0.001 -14.61
CO3-2 2.256e-06 1.591e-06 -5.647 -5.798 -0.152 -3.73
(CO2)2 3.273e-08 3.278e-08 -7.485 -7.484 0.001 68.87
Ca 2.453e-03
Ca+2 2.416e-03 1.703e-03 -2.617 -2.769 -0.152 -17.98
CaHCO3+ 3.215e-05 2.950e-05 -4.493 -4.530 -0.037 122.68
CaCO3 4.545e-06 4.553e-06 -5.342 -5.342 0.001 -14.61
CaOH+ 2.337e-09 2.135e-09 -8.631 -8.671 -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) 3.997e-05
NH4+ 3.981e-05 3.624e-05 -4.400 -4.441 -0.041 (0)
NH3 1.558e-07 1.561e-07 -6.807 -6.807 0.001 (0)
N(0) 7.583e-07
N2 3.791e-07 3.798e-07 -6.421 -6.420 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.373 -61.413 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.350 -83.390 -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 -4.86 -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 2.664e-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 6.605e-03 6.605e-03
Ca 2.453e-03 2.453e-03
N 8.272e-05 8.272e-05
----------------------------Description of solution----------------------------
pH = 6.804 Charge balance
pe = -3.536 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 460
Density (g/cm³) = 0.99734
Volume (L) = 1.00313
Viscosity (mPa s) = 0.89515
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.365e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.987e-03
Total CO2 (mol/kg) = 6.577e-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 = 5.552339e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.700e-07 1.569e-07 -6.770 -6.804 -0.035 0.00
OH- 7.070e-08 6.451e-08 -7.151 -7.190 -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) 6.577e-03
HCO3- 4.943e-03 4.529e-03 -2.306 -2.344 -0.038 24.63
CO2 1.596e-03 1.598e-03 -2.797 -2.797 0.000 34.43
CaHCO3+ 3.241e-05 2.973e-05 -4.489 -4.527 -0.037 122.68
CaCO3 3.864e-06 3.871e-06 -5.413 -5.412 0.001 -14.61
CO3-2 1.921e-06 1.354e-06 -5.716 -5.868 -0.152 -3.73
(CO2)2 4.677e-08 4.685e-08 -7.330 -7.329 0.001 68.87
Ca 2.453e-03
Ca+2 2.417e-03 1.702e-03 -2.617 -2.769 -0.152 -17.98
CaHCO3+ 3.241e-05 2.973e-05 -4.489 -4.527 -0.037 122.68
CaCO3 3.864e-06 3.871e-06 -5.413 -5.412 0.001 -14.61
CaOH+ 1.970e-09 1.800e-09 -8.706 -8.745 -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) 8.120e-05
NH4+ 8.093e-05 7.366e-05 -4.092 -4.133 -0.041 (0)
NH3 2.671e-07 2.676e-07 -6.573 -6.573 0.001 (0)
N(0) 1.516e-06
N2 7.578e-07 7.591e-07 -6.120 -6.120 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.380 -61.420 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.413 -83.453 -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 2.664e-22 3.356e-02 3.356e-02
CO2(g) -1.21 6.234e-02 0.999 2.997e-02 5.913e-02 2.916e-02
H2O(g) -1.50 3.146e-02 0.999 2.977e-02 2.984e-02 6.224e-05
N2(g) -2.64 2.268e-03 1.000 0.000e+00 2.151e-03 2.151e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.248e-03 7.248e-03
Ca 2.453e-03 2.453e-03
N 1.772e-04 1.772e-04
----------------------------Description of solution----------------------------
pH = 6.690 Charge balance
pe = -3.443 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 463
Density (g/cm³) = 0.99735
Volume (L) = 1.00317
Viscosity (mPa s) = 0.89568
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.459e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.080e-03
Total CO2 (mol/kg) = 7.193e-03
Temperature (°C) = 25.00
Pressure (atm) = 0.13
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110195e+02
Total O = 5.552622e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.215e-07 2.043e-07 -6.655 -6.690 -0.035 0.00
OH- 5.431e-08 4.952e-08 -7.265 -7.305 -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) 7.193e-03
HCO3- 5.037e-03 4.613e-03 -2.298 -2.336 -0.038 24.63
CO2 2.117e-03 2.120e-03 -2.674 -2.674 0.000 34.43
CaHCO3+ 3.297e-05 3.023e-05 -4.482 -4.520 -0.038 122.68
CaCO3 3.016e-06 3.022e-06 -5.521 -5.520 0.001 -14.61
CO3-2 1.505e-06 1.059e-06 -5.822 -5.975 -0.153 -3.73
(CO2)2 8.234e-08 8.248e-08 -7.084 -7.084 0.001 68.87
Ca 2.453e-03
Ca+2 2.417e-03 1.699e-03 -2.617 -2.770 -0.153 -17.97
CaHCO3+ 3.297e-05 3.023e-05 -4.482 -4.520 -0.038 122.68
CaCO3 3.016e-06 3.022e-06 -5.521 -5.520 0.001 -14.61
CaOH+ 1.511e-09 1.380e-09 -8.821 -8.860 -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) 1.742e-04
NH4+ 1.737e-04 1.580e-04 -3.760 -3.801 -0.041 (0)
NH3 4.399e-07 4.407e-07 -6.357 -6.356 0.001 (0)
N(0) 3.022e-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 -61.411 -61.452 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.489 -83.529 -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 2.664e-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 4.407e-03 1.000 0.000e+00 4.181e-03 4.181e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.502e-03 8.503e-03
Ca 2.453e-03 2.453e-03
N 3.874e-04 3.874e-04
----------------------------Description of solution----------------------------
pH = 6.540 Charge balance
pe = -3.309 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 471
Density (g/cm³) = 0.99737
Volume (L) = 1.00326
Viscosity (mPa s) = 0.89657
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.665e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.287e-03
Total CO2 (mol/kg) = 8.394e-03
Temperature (°C) = 25.00
Pressure (atm) = 0.20
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30
Total H = 1.110264e+02
Total O = 5.553165e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 3.131e-07 2.885e-07 -6.504 -6.540 -0.035 0.00
OH- 3.851e-08 3.507e-08 -7.414 -7.455 -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) 8.394e-03
HCO3- 5.246e-03 4.799e-03 -2.280 -2.319 -0.039 24.63
CO2 3.110e-03 3.114e-03 -2.507 -2.507 0.001 34.43
CaHCO3+ 3.418e-05 3.131e-05 -4.466 -4.504 -0.038 122.68
CaCO3 2.212e-06 2.216e-06 -5.655 -5.654 0.001 -14.60
CO3-2 1.114e-06 7.800e-07 -5.953 -6.108 -0.155 -3.72
(CO2)2 1.777e-07 1.780e-07 -6.750 -6.750 0.001 68.87
Ca 2.453e-03
Ca+2 2.416e-03 1.691e-03 -2.617 -2.772 -0.155 -17.97
CaHCO3+ 3.418e-05 3.131e-05 -4.466 -4.504 -0.038 122.68
CaCO3 2.212e-06 2.216e-06 -5.655 -5.654 0.001 -14.60
CaOH+ 1.066e-09 9.727e-10 -8.972 -9.012 -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) 3.815e-04
NH4+ 3.808e-04 3.460e-04 -3.419 -3.461 -0.042 (0)
NH3 6.822e-07 6.834e-07 -6.166 -6.165 0.001 (0)
N(0) 5.873e-06
N2 2.936e-06 2.942e-06 -5.532 -5.531 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.463 -61.504 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.571 -83.612 -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 -0.54 -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 2.664e-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 8.751e-03 1.000 0.000e+00 8.306e-03 8.306e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.114e-02 1.114e-02
Ca 2.452e-03 2.453e-03
N 8.876e-04 8.878e-04
----------------------------Description of solution----------------------------
pH = 6.360 Charge balance
pe = -3.139 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 490
Density (g/cm³) = 0.99742
Volume (L) = 1.00345
Viscosity (mPa s) = 0.89810
Activity of water = 1.000
Ionic strength (mol/kgw) = 8.155e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.781e-03
Total CO2 (mol/kg) = 1.092e-02
Temperature (°C) = 25.00
Pressure (atm) = 0.33
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 32
Total H = 1.110406e+02
Total O = 5.554286e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 4.750e-07 4.369e-07 -6.323 -6.360 -0.036 0.00
OH- 2.550e-08 2.316e-08 -7.593 -7.635 -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) 1.092e-02
HCO3- 5.738e-03 5.237e-03 -2.241 -2.281 -0.040 24.64
CO2 5.139e-03 5.146e-03 -2.289 -2.289 0.001 34.43
CaHCO3+ 3.699e-05 3.381e-05 -4.432 -4.471 -0.039 122.68
CaCO3 1.577e-06 1.580e-06 -5.802 -5.801 0.001 -14.60
CO3-2 8.103e-07 5.622e-07 -6.091 -6.250 -0.159 -3.71
(CO2)2 4.851e-07 4.860e-07 -6.314 -6.313 0.001 68.87
Ca 2.452e-03
Ca+2 2.414e-03 1.673e-03 -2.617 -2.776 -0.159 -17.96
CaHCO3+ 3.699e-05 3.381e-05 -4.432 -4.471 -0.039 122.68
CaCO3 1.577e-06 1.580e-06 -5.802 -5.801 0.001 -14.60
CaOH+ 6.985e-10 6.355e-10 -9.156 -9.197 -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) 8.760e-04
NH4+ 8.749e-04 7.927e-04 -3.058 -3.101 -0.043 (0)
NH3 1.032e-06 1.034e-06 -5.986 -5.985 0.001 (0)
N(0) 1.166e-05
N2 5.830e-06 5.841e-06 -5.234 -5.234 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.524 -61.566 -0.042 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.653 -83.695 -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 2.664e-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 1.647e-02 1.648e-02
Ca 2.452e-03 2.453e-03
N 1.980e-03 1.980e-03
----------------------------Description of solution----------------------------
pH = 6.180 Charge balance
pe = -2.966 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 530
Density (g/cm³) = 0.99753
Volume (L) = 1.00381
Viscosity (mPa s) = 0.90063
Activity of water = 1.000
Ionic strength (mol/kgw) = 9.223e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 6.860e-03
Total CO2 (mol/kg) = 1.604e-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 = 33
Total H = 1.110692e+02
Total O = 5.556535e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.213e-07 6.607e-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) 1.604e-02
CO2 9.180e-03 9.193e-03 -2.037 -2.037 0.001 34.43
HCO3- 6.813e-03 6.187e-03 -2.167 -2.209 -0.042 24.64
CaHCO3+ 4.294e-05 3.905e-05 -4.367 -4.408 -0.041 122.69
(CO2)2 1.548e-06 1.551e-06 -5.810 -5.809 0.001 68.87
CaCO3 1.205e-06 1.207e-06 -5.919 -5.918 0.001 -14.60
CO3-2 6.457e-07 4.392e-07 -6.190 -6.357 -0.167 -3.69
Ca 2.452e-03
Ca+2 2.408e-03 1.636e-03 -2.618 -2.786 -0.168 -17.94
CaHCO3+ 4.294e-05 3.905e-05 -4.367 -4.408 -0.041 122.69
CaCO3 1.205e-06 1.207e-06 -5.919 -5.918 0.001 -14.60
CaOH+ 4.540e-10 4.109e-10 -9.343 -9.386 -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) 1.956e-03
NH4+ 1.955e-03 1.761e-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 -61.615 -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 -0.81 -9.14 -8.34 CaCO3
Calcite -0.66 -9.14 -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 2.664e-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 2.708e-02 2.710e-02
Ca 2.451e-03 2.453e-03
N 4.153e-03 4.157e-03
----------------------------Description of solution----------------------------
pH = 6.022 Charge balance
pe = -2.811 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 611
Density (g/cm³) = 0.99773
Volume (L) = 1.00454
Viscosity (mPa s) = 0.90495
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.135e-02
Mass of water (kg) = 1.001e+00
Total alkalinity (eq/kg) = 9.009e-03
Total CO2 (mol/kg) = 2.622e-02
Temperature (°C) = 25.00
Pressure (atm) = 1.13
Electrical balance (eq) = -1.204e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 35
Total H = 1.111264e+02
Total O = 5.561022e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.046e-06 9.508e-07 -5.981 -6.022 -0.041 0.00
OH- 1.189e-08 1.064e-08 -7.925 -7.973 -0.048 -4.02
H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07
C(-4) 8.641e-04
CH4 8.641e-04 8.664e-04 -3.063 -3.062 0.001 35.46
C(4) 2.622e-02
CO2 1.720e-02 1.723e-02 -1.764 -1.764 0.001 34.43
HCO3- 8.951e-03 8.057e-03 -2.048 -2.094 -0.046 24.66
CaHCO3+ 5.413e-05 4.881e-05 -4.267 -4.311 -0.045 122.69
(CO2)2 5.435e-06 5.450e-06 -5.265 -5.264 0.001 68.87
CaCO3 1.047e-06 1.049e-06 -5.980 -5.979 0.001 -14.60
CO3-2 6.054e-07 3.974e-07 -6.218 -6.401 -0.183 -3.64
Ca 2.451e-03
Ca+2 2.396e-03 1.572e-03 -2.621 -2.804 -0.183 -17.91
CaHCO3+ 5.413e-05 4.881e-05 -4.267 -4.311 -0.045 122.69
CaCO3 1.047e-06 1.049e-06 -5.980 -5.979 0.001 -14.60
CaOH+ 3.058e-10 2.742e-10 -9.515 -9.562 -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) 4.107e-03
NH4+ 4.105e-03 3.659e-03 -2.387 -2.437 -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 -61.584 -61.633 -0.049 25.04
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.732 -83.781 -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 -0.87 -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) -0.30 -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.
------------------------------------
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