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iphreeqc/ex7.out
David L Parkhurst f47adf21f2 added explanation for SI**, many changes. 
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Input file: ../examples/ex7
Output file: ex7.out
Database file: ../database/phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 7.--Organic decomposition with fixed-pressure and
fixed-volume gas phases
SOLUTION_MASTER_SPECIES
N(-3) NH4+ 0.0 N
SOLUTION_SPECIES
NH4+ = NH3 + H+
log_k -9.252
delta_h 12.48 kcal
analytical_expression 0.6322 -0.001225 -2835.76
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
log_k 119.077
delta_h -187.055 kcal
gamma 2.5000 0.0000
PHASES
NH3(g)
NH3 = NH3
log_k 1.770
delta_h -8.170 kcal
SOLUTION 1
EQUILIBRIUM_PHASES 1
Calcite
CO2(g) -1.5
SAVE solution 1
SELECTED_OUTPUT
reset false
file ex7.sel
simulation true
state true
reaction true
si CO2(g) CH4(g) N2(g) NH3(g)
gases CO2(g) CH4(g) N2(g) NH3(g)
END
-----
TITLE
-----
Example 7.--Organic decomposition with fixed-pressure and
fixed-volume gas phases
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 7.000
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 0
Density (g/cm3) = 0.99704
Volume (L) = 1.00297
Activity of water = 1.000
Ionic strength = 1.007e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.217e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg 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). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
-----------------------------------------
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 -2.96 -1.46 1.000e+01 9.996e+00 -3.599e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.516e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.116e-03 6.115e-03
Ca 2.516e-03 2.516e-03
----------------------------Description of solution----------------------------
pH = 6.967 Charge balance
pe = -1.244 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 457
Density (g/cm3) = 0.99739
Volume (L) = 1.00333
Activity of water = 1.000
Ionic strength = 7.324e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.033e-03
Total CO2 (mol/kg) = 6.116e-03
Temperature (deg 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 = 5.552096e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.170e-07 1.080e-07 -6.932 -6.967 -0.035 0.00
OH- 1.027e-07 9.371e-08 -6.988 -7.028 -0.040 -4.05
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 4.477e-25
CH4 4.477e-25 4.484e-25 -24.349 -24.348 0.001 32.22
C(4) 6.116e-03
HCO3- 4.910e-03 4.500e-03 -2.309 -2.347 -0.038 24.78
CO2 1.091e-03 1.093e-03 -2.962 -2.961 0.001 29.09
CaHCO3+ 1.061e-04 9.733e-05 -3.974 -4.012 -0.037 9.71
CaCO3 5.555e-06 5.565e-06 -5.255 -5.255 0.001 -14.60
CO3-2 2.770e-06 1.954e-06 -5.557 -5.709 -0.152 -5.30
Ca 2.516e-03
Ca+2 2.405e-03 1.695e-03 -2.619 -2.771 -0.152 -17.97
CaHCO3+ 1.061e-04 9.733e-05 -3.974 -4.012 -0.037 9.71
CaCO3 5.555e-06 5.565e-06 -5.255 -5.255 0.001 -14.60
CaOH+ 2.850e-09 2.605e-09 -8.545 -8.584 -0.039 (0)
H(0) 5.081e-15
H2 2.541e-15 2.545e-15 -14.595 -14.594 0.001 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.192 -63.191 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) -21.51 -24.35 -2.84 CH4
CO2(g) -1.50 -2.96 -1.46 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). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
USE solution 1
GAS_PHASE 1 Fixed-pressure gas phase
fixed_pressure
pressure 1.1
CO2(g) 0.0
CH4(g) 0.0
N2(g) 0.0
H2O(g) 0.0
REACTION 1
CH2O(NH3)0.07 1.0
1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol
USER_GRAPH 1 Example 7
-headings Fixed_Pressure: CH4 CO2 N2 H2O #Volume
-chart_title "Gas Composition"
-axis_titles "Organic matter reacted, in millimoles" "Log(Partial pressure, in atmospheres)" "Volume, in liters"
-axis_scale x_axis 1 1e3 auto auto log
-axis_scale y_axis -5.0 1.0 1 1
-connect_simulations false
-start
10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100
20 mM_OM = RXN * 1e3
30 PLOT_XY -10, -10, line_width = 0, symbol_size = 0
40 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = XCross
50 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = XCross
60 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = XCross
70 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = XCross
100 REM end of program
-end
USER_GRAPH 2 Example 7
-headings Fixed_P:...Pressure Fixed_P:...Volume
-chart_title "Total Gas Pressure and Volume"
-axis_titles "Organic matter reacted, in millimoles" "Log(Pressure, in atmospheres)" "Volume, in liters"
-axis_scale x_axis 1 1e3 auto auto log
-axis_scale y_axis -5.0 1.0 1 1
-axis_scale y2_axis 1e-3 1e5 auto auto log
-connect_simulations false
-start
10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100
20 mM_OM = RXN * 1e3
30 moles = (GAS("CH4(g)") + GAS("CO2(g)") + GAS("N2(g)") + GAS("H2O(g)"))
40 vol = moles * 0.08207 * TK / 1.1
50 PLOT_XY mM_OM, LOG10(1.1), color = Magenta, symbol = XCross
60 PLOT_XY mM_OM, vol, color = Cyan, symbol = XCross, y_axis = 2
100 REM end of program
-end
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1.
1.000e-03 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
----------------Fixed-pressure gas phase 1 dissolved completely----------------
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.116e-03 7.115e-03
Ca 2.516e-03 2.516e-03
N 7.000e-05 7.000e-05
----------------------------Description of solution----------------------------
pH = 6.829 Charge balance
pe = -3.720 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 460
Density (g/cm3) = 0.99739
Volume (L) = 1.00341
Activity of water = 1.000
Ionic strength = 7.394e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.103e-03
Total CO2 (mol/kg) = 6.616e-03
Temperature (deg 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 = 5.552196e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.607e-07 1.483e-07 -6.794 -6.829 -0.035 0.00
OH- 7.484e-08 6.827e-08 -7.126 -7.166 -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 32.22
C(4) 6.616e-03
HCO3- 4.983e-03 4.565e-03 -2.303 -2.341 -0.038 24.78
CO2 1.519e-03 1.522e-03 -2.818 -2.818 0.001 29.09
CaHCO3+ 1.075e-04 9.859e-05 -3.969 -4.006 -0.038 9.71
CaCO3 4.100e-06 4.107e-06 -5.387 -5.386 0.001 -14.60
CO3-2 2.050e-06 1.444e-06 -5.688 -5.840 -0.152 -5.30
Ca 2.516e-03
Ca+2 2.405e-03 1.693e-03 -2.619 -2.771 -0.152 -17.97
CaHCO3+ 1.075e-04 9.859e-05 -3.969 -4.006 -0.038 9.71
CaCO3 4.100e-06 4.107e-06 -5.387 -5.386 0.001 -14.60
CaOH+ 2.074e-09 1.895e-09 -8.683 -8.722 -0.039 (0)
H(0) 8.551e-10
H2 4.275e-10 4.283e-10 -9.369 -9.368 0.001 28.61
N(-3) 6.986e-05
NH4+ 6.962e-05 6.335e-05 -4.157 -4.198 -0.041 (0)
NH3 2.431e-07 2.435e-07 -6.614 -6.613 0.001 (0)
N(0) 1.388e-07
N2 6.941e-08 6.953e-08 -7.159 -7.158 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.352 -62.393 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.704 -84.744 -0.040 29.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.644 -73.644 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) -0.46 -3.30 -2.84 CH4
CO2(g) -1.36 -2.82 -1.46 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 -73.64 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
Reaction step 2.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1.
2.000e-03 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
----------------Fixed-pressure gas phase 1 dissolved completely----------------
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.116e-03 8.115e-03
Ca 2.516e-03 2.516e-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 (uS/cm, 25 oC) = 463
Density (g/cm3) = 0.99740
Volume (L) = 1.00348
Activity of water = 1.000
Ionic strength = 7.463e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.173e-03
Total CO2 (mol/kg) = 7.116e-03
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.110169e+02
Total O = 5.552296e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.033e-07 1.875e-07 -6.692 -6.727 -0.035 0.00
OH- 5.919e-08 5.397e-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 32.22
C(4) 7.116e-03
HCO3- 5.054e-03 4.628e-03 -2.296 -2.335 -0.038 24.78
CO2 1.948e-03 1.951e-03 -2.710 -2.710 0.001 29.09
CaHCO3+ 1.088e-04 9.979e-05 -3.963 -4.001 -0.038 9.71
CaCO3 3.281e-06 3.287e-06 -5.484 -5.483 0.001 -14.60
CO3-2 1.646e-06 1.158e-06 -5.784 -5.936 -0.153 -5.30
Ca 2.516e-03
Ca+2 2.404e-03 1.690e-03 -2.619 -2.772 -0.153 -17.97
CaHCO3+ 1.088e-04 9.979e-05 -3.963 -4.001 -0.038 9.71
CaCO3 3.281e-06 3.287e-06 -5.484 -5.483 0.001 -14.60
CaOH+ 1.638e-09 1.495e-09 -8.786 -8.825 -0.039 (0)
H(0) 9.556e-10
H2 4.778e-10 4.786e-10 -9.321 -9.320 0.001 28.61
N(-3) 1.398e-04
NH4+ 1.394e-04 1.268e-04 -3.856 -3.897 -0.041 (0)
NH3 3.846e-07 3.853e-07 -6.415 -6.414 0.001 (0)
N(0) 2.490e-07
N2 1.245e-07 1.247e-07 -6.905 -6.904 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.400 -62.440 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.800 -84.840 -0.041 29.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.741 -73.740 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) -0.16 -3.00 -2.84 CH4
CO2(g) -1.25 -2.71 -1.46 CO2
H2(g) -6.22 -9.32 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.73 -6.90 -3.18 N2
NH3(g) -8.18 -6.41 1.77 NH3
O2(g) -70.85 -73.74 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
Reaction step 3.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1.
3.000e-03 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres (Peng-Robinson calculation)
Gas volume: 1.76e-03 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99727 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.00 9.990e-01 0.998 0.000e+00 7.215e-05 7.215e-05
CO2(g) -1.16 6.916e-02 0.994 0.000e+00 4.995e-06 4.995e-06
H2O(g) -1.50 3.157e-02 0.995 0.000e+00 2.280e-06 2.280e-06
N2(g) -3.59 2.585e-04 1.000 0.000e+00 1.867e-08 1.867e-08
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.039e-03 9.038e-03
Ca 2.516e-03 2.516e-03
N 2.100e-04 2.100e-04
----------------------------Description of solution----------------------------
pH = 6.647 Charge balance
pe = -3.571 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 466
Density (g/cm3) = 0.99740
Volume (L) = 1.00356
Activity of water = 1.000
Ionic strength = 7.532e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.243e-03
Total CO2 (mol/kg) = 7.611e-03
Temperature (deg 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 = 1.110188e+02
Total O = 5.552395e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.444e-07 2.253e-07 -6.612 -6.647 -0.035 0.00
OH- 4.928e-08 4.492e-08 -7.307 -7.348 -0.040 -4.05
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.428e-03
CH4 1.428e-03 1.431e-03 -2.845 -2.844 0.001 32.22
C(4) 7.611e-03
HCO3- 5.124e-03 4.691e-03 -2.290 -2.329 -0.038 24.78
CO2 2.372e-03 2.377e-03 -2.625 -2.624 0.001 29.09
CaHCO3+ 1.101e-04 1.010e-04 -3.958 -3.996 -0.038 9.71
CaCO3 2.762e-06 2.767e-06 -5.559 -5.558 0.001 -14.60
CO3-2 1.390e-06 9.764e-07 -5.857 -6.010 -0.153 -5.30
Ca 2.516e-03
Ca+2 2.404e-03 1.687e-03 -2.619 -2.773 -0.154 -17.96
CaHCO3+ 1.101e-04 1.010e-04 -3.958 -3.996 -0.038 9.71
CaCO3 2.762e-06 2.767e-06 -5.559 -5.558 0.001 -14.60
CaOH+ 1.361e-09 1.242e-09 -8.866 -8.906 -0.040 (0)
H(0) 9.943e-10
H2 4.972e-10 4.980e-10 -9.304 -9.303 0.001 28.61
N(-3) 2.096e-04
NH4+ 2.091e-04 1.902e-04 -3.680 -3.721 -0.041 (0)
NH3 4.801e-07 4.810e-07 -6.319 -6.318 0.001 (0)
N(0) 3.444e-07
N2 1.722e-07 1.725e-07 -6.764 -6.763 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.435 -62.475 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.852 -84.893 -0.041 29.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.776 -73.775 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Aragonite -0.45 -8.78 -8.34 CaCO3
Calcite -0.30 -8.78 -8.48 CaCO3
CH4(g) -0.00 -2.84 -2.84 CH4 Pressure 1.0 atm, phi 0.998
CO2(g) -1.16 -2.62 -1.46 CO2 Pressure 0.1 atm, phi 0.994
H2(g) -6.20 -9.30 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995
N2(g) -3.59 -6.76 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -8.09 -6.32 1.77 NH3
O2(g) -70.88 -73.77 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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: 1.45e-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 9.876e-01 0.998 0.000e+00 5.887e-04 5.887e-04
CO2(g) -1.09 8.045e-02 0.994 0.000e+00 4.795e-05 4.795e-05
H2O(g) -1.50 3.157e-02 0.995 0.000e+00 1.882e-05 1.882e-05
N2(g) -3.41 3.925e-04 1.000 0.000e+00 2.340e-07 2.340e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.479e-03 9.479e-03
Ca 2.516e-03 2.516e-03
N 2.795e-04 2.795e-04
----------------------------Description of solution----------------------------
pH = 6.587 Charge balance
pe = -3.502 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 468
Density (g/cm3) = 0.99741
Volume (L) = 1.00359
Activity of water = 1.000
Ionic strength = 7.599e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.312e-03
Total CO2 (mol/kg) = 8.067e-03
Temperature (deg 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 = 1.110189e+02
Total O = 5.552485e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.806e-07 2.587e-07 -6.552 -6.587 -0.035 0.00
OH- 4.294e-08 3.912e-08 -7.367 -7.408 -0.040 -4.05
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.412e-03
CH4 1.412e-03 1.414e-03 -2.850 -2.849 0.001 32.22
C(4) 8.067e-03
HCO3- 5.193e-03 4.752e-03 -2.285 -2.323 -0.039 24.78
CO2 2.759e-03 2.764e-03 -2.559 -2.558 0.001 29.09
CaHCO3+ 1.114e-04 1.021e-04 -3.953 -3.991 -0.038 9.72
CaCO3 2.434e-06 2.438e-06 -5.614 -5.613 0.001 -14.60
CO3-2 1.229e-06 8.617e-07 -5.911 -6.065 -0.154 -5.30
Ca 2.516e-03
Ca+2 2.403e-03 1.684e-03 -2.619 -2.774 -0.154 -17.96
CaHCO3+ 1.114e-04 1.021e-04 -3.953 -3.991 -0.038 9.72
CaCO3 2.434e-06 2.438e-06 -5.614 -5.613 0.001 -14.60
CaOH+ 1.184e-09 1.080e-09 -8.927 -8.966 -0.040 (0)
H(0) 9.547e-10
H2 4.773e-10 4.782e-10 -9.321 -9.320 0.001 28.61
N(-3) 2.790e-04
NH4+ 2.785e-04 2.531e-04 -3.555 -3.597 -0.041 (0)
NH3 5.566e-07 5.576e-07 -6.254 -6.254 0.001 (0)
N(0) 5.228e-07
N2 2.614e-07 2.619e-07 -6.583 -6.582 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.377 -62.418 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.777 -84.818 -0.041 29.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.740 -73.739 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Aragonite -0.50 -8.84 -8.34 CaCO3
Calcite -0.36 -8.84 -8.48 CaCO3
CH4(g) -0.01 -2.85 -2.84 CH4 Pressure 1.0 atm, phi 0.998
CO2(g) -1.10 -2.56 -1.46 CO2 Pressure 0.1 atm, phi 0.994
H2(g) -6.22 -9.32 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995
N2(g) -3.41 -6.58 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -8.02 -6.25 1.77 NH3
O2(g) -70.85 -73.74 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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: 6.84e-02 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99711 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.02 9.453e-01 0.998 0.000e+00 2.652e-03 2.652e-03
CO2(g) -0.91 1.221e-01 0.994 0.000e+00 3.425e-04 3.425e-04
H2O(g) -1.50 3.158e-02 0.995 0.000e+00 8.858e-05 8.858e-05
N2(g) -2.98 1.042e-03 1.000 0.000e+00 2.922e-06 2.922e-06
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.112e-02 1.112e-02
Ca 2.517e-03 2.516e-03
N 5.542e-04 5.542e-04
----------------------------Description of solution----------------------------
pH = 6.428 Charge balance
pe = -3.317 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 479
Density (g/cm3) = 0.99745
Volume (L) = 1.00371
Activity of water = 1.000
Ionic strength = 7.865e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.586e-03
Total CO2 (mol/kg) = 9.771e-03
Temperature (deg 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 = 1.110193e+02
Total O = 5.552819e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 4.058e-07 3.736e-07 -6.392 -6.428 -0.036 0.00
OH- 2.977e-08 2.709e-08 -7.526 -7.567 -0.041 -4.05
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.351e-03
CH4 1.351e-03 1.354e-03 -2.869 -2.869 0.001 32.22
C(4) 9.771e-03
HCO3- 5.464e-03 4.993e-03 -2.263 -2.302 -0.039 24.78
CO2 4.188e-03 4.195e-03 -2.378 -2.377 0.001 29.09
CaHCO3+ 1.164e-04 1.065e-04 -3.934 -3.973 -0.039 9.72
CaCO3 1.758e-06 1.761e-06 -5.755 -5.754 0.001 -14.60
CO3-2 8.984e-07 6.268e-07 -6.047 -6.203 -0.156 -5.29
Ca 2.517e-03
Ca+2 2.398e-03 1.672e-03 -2.620 -2.777 -0.157 -17.96
CaHCO3+ 1.164e-04 1.065e-04 -3.934 -3.973 -0.039 9.72
CaCO3 1.758e-06 1.761e-06 -5.755 -5.754 0.001 -14.60
CaOH+ 8.149e-10 7.426e-10 -9.089 -9.129 -0.040 (0)
H(0) 8.507e-10
H2 4.253e-10 4.261e-10 -9.371 -9.370 0.001 28.61
N(-3) 5.528e-04
NH4+ 5.520e-04 5.010e-04 -3.258 -3.300 -0.042 (0)
NH3 7.627e-07 7.641e-07 -6.118 -6.117 0.001 (0)
N(0) 1.387e-06
N2 6.937e-07 6.949e-07 -6.159 -6.158 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.249 -62.291 -0.042 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.599 -84.641 -0.042 29.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.640 -73.639 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Aragonite -0.64 -8.98 -8.34 CaCO3
Calcite -0.50 -8.98 -8.48 CaCO3
CH4(g) -0.03 -2.87 -2.84 CH4 Pressure 0.9 atm, phi 0.998
CO2(g) -0.92 -2.38 -1.46 CO2 Pressure 0.1 atm, phi 0.994
H2(g) -6.27 -9.37 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995
N2(g) -2.98 -6.16 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.89 -6.12 1.77 NH3
O2(g) -70.75 -73.64 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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: 1.89e-01 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99690 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.06 8.753e-01 0.998 0.000e+00 6.767e-03 6.767e-03
CO2(g) -0.72 1.903e-01 0.994 0.000e+00 1.471e-03 1.471e-03
H2O(g) -1.50 3.159e-02 0.994 0.000e+00 2.442e-04 2.442e-04
N2(g) -2.55 2.827e-03 1.000 0.000e+00 2.185e-05 2.185e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.388e-02 1.388e-02
Ca 2.517e-03 2.516e-03
N 1.076e-03 1.076e-03
----------------------------Description of solution----------------------------
pH = 6.273 Charge balance
pe = -3.134 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 498
Density (g/cm3) = 0.99751
Volume (L) = 1.00391
Activity of water = 1.000
Ionic strength = 8.367e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.106e-03
Total CO2 (mol/kg) = 1.263e-02
Temperature (deg 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 = 1.110202e+02
Total O = 5.553378e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.806e-07 5.336e-07 -6.236 -6.273 -0.037 0.00
OH- 2.090e-08 1.897e-08 -7.680 -7.722 -0.042 -4.04
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
C(-4) 1.251e-03
CH4 1.251e-03 1.253e-03 -2.903 -2.902 0.001 32.22
C(4) 1.263e-02
CO2 6.524e-03 6.537e-03 -2.185 -2.185 0.001 29.09
HCO3- 5.976e-03 5.448e-03 -2.224 -2.264 -0.040 24.79
CaHCO3+ 1.256e-04 1.147e-04 -3.901 -3.941 -0.040 9.72
CaCO3 1.325e-06 1.327e-06 -5.878 -5.877 0.001 -14.60
CO3-2 6.931e-07 4.789e-07 -6.159 -6.320 -0.161 -5.28
Ca 2.517e-03
Ca+2 2.390e-03 1.650e-03 -2.622 -2.783 -0.161 -17.95
CaHCO3+ 1.256e-04 1.147e-04 -3.901 -3.941 -0.040 9.72
CaCO3 1.325e-06 1.327e-06 -5.878 -5.877 0.001 -14.60
CaOH+ 5.644e-10 5.130e-10 -9.248 -9.290 -0.041 (0)
H(0) 7.468e-10
H2 3.734e-10 3.741e-10 -9.428 -9.427 0.001 28.61
N(-3) 1.073e-03
NH4+ 1.072e-03 9.697e-04 -2.970 -3.013 -0.043 (0)
NH3 1.034e-06 1.036e-06 -5.986 -5.985 0.001 (0)
N(0) 3.765e-06
N2 1.883e-06 1.886e-06 -5.725 -5.724 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.101 -62.144 -0.043 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.395 -84.437 -0.043 29.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.527 -73.526 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 -2.90 -2.84 CH4 Pressure 0.9 atm, phi 0.998
CO2(g) -0.72 -2.18 -1.46 CO2 Pressure 0.2 atm, phi 0.994
H2(g) -6.33 -9.43 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994
N2(g) -2.55 -5.72 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.75 -5.98 1.77 NH3
O2(g) -70.63 -73.53 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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: 4.69e-01 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99663 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.11 7.796e-01 0.998 0.000e+00 1.500e-02 1.500e-02
CO2(g) -0.55 2.810e-01 0.994 0.000e+00 5.408e-03 5.408e-03
H2O(g) -1.50 3.161e-02 0.994 0.000e+00 6.083e-04 6.083e-04
N2(g) -2.11 7.838e-03 1.000 0.000e+00 1.508e-04 1.508e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.771e-02 1.770e-02
Ca 2.517e-03 2.516e-03
N 1.938e-03 1.938e-03
----------------------------Description of solution----------------------------
pH = 6.159 Charge balance
pe = -2.993 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 530
Density (g/cm3) = 0.99761
Volume (L) = 1.00419
Activity of water = 1.000
Ionic strength = 9.194e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.961e-03
Total CO2 (mol/kg) = 1.659e-02
Temperature (deg 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 = 1.110219e+02
Total O = 5.554154e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.569e-07 6.933e-07 -6.121 -6.159 -0.038 0.00
OH- 1.615e-08 1.459e-08 -7.792 -7.836 -0.044 -4.04
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
C(-4) 1.114e-03
CH4 1.114e-03 1.116e-03 -2.953 -2.952 0.001 32.22
C(4) 1.659e-02
CO2 9.633e-03 9.654e-03 -2.016 -2.015 0.001 29.09
HCO3- 6.817e-03 6.191e-03 -2.166 -2.208 -0.042 24.79
CaHCO3+ 1.403e-04 1.276e-04 -3.853 -3.894 -0.041 9.72
CaCO3 1.134e-06 1.136e-06 -5.945 -5.944 0.001 -14.60
CO3-2 6.155e-07 4.188e-07 -6.211 -6.378 -0.167 -5.26
Ca 2.517e-03
Ca+2 2.375e-03 1.615e-03 -2.624 -2.792 -0.167 -17.94
CaHCO3+ 1.403e-04 1.276e-04 -3.853 -3.894 -0.041 9.72
CaCO3 1.134e-06 1.136e-06 -5.945 -5.944 0.001 -14.60
CaOH+ 4.269e-10 3.865e-10 -9.370 -9.413 -0.043 (0)
H(0) 6.580e-10
H2 3.290e-10 3.297e-10 -9.483 -9.482 0.001 28.61
N(-3) 1.928e-03
NH4+ 1.927e-03 1.736e-03 -2.715 -2.761 -0.045 (0)
NH3 1.424e-06 1.427e-06 -5.847 -5.846 0.001 (0)
N(0) 1.044e-05
N2 5.220e-06 5.231e-06 -5.282 -5.281 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.909 -61.954 -0.045 25.03
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.148 -84.192 -0.045 29.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.418 -73.417 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Aragonite -0.83 -9.17 -8.34 CaCO3
Calcite -0.69 -9.17 -8.48 CaCO3
CH4(g) -0.11 -2.95 -2.84 CH4 Pressure 0.8 atm, phi 0.998
CO2(g) -0.55 -2.02 -1.46 CO2 Pressure 0.3 atm, phi 0.994
H2(g) -6.38 -9.48 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994
N2(g) -2.11 -5.28 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.62 -5.85 1.77 NH3
O2(g) -70.52 -73.42 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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: 0.99637 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.17 6.835e-01 0.998 0.000e+00 3.163e-02 3.163e-02
CO2(g) -0.43 3.677e-01 0.994 0.000e+00 1.702e-02 1.702e-02
H2O(g) -1.50 3.162e-02 0.993 0.000e+00 1.463e-03 1.463e-03
N2(g) -1.76 1.724e-02 1.000 0.000e+00 7.979e-04 7.979e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.147e-02 2.147e-02
Ca 2.517e-03 2.516e-03
N 2.884e-03 2.884e-03
----------------------------Description of solution----------------------------
pH = 6.096 Charge balance
pe = -2.908 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 565
Density (g/cm3) = 0.99770
Volume (L) = 1.00446
Activity of water = 1.000
Ionic strength = 1.010e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 7.895e-03
Total CO2 (mol/kg) = 2.049e-02
Temperature (deg 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 = 1.110244e+02
Total O = 5.554947e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.790e-07 8.026e-07 -6.056 -6.096 -0.040 0.00
OH- 1.401e-08 1.261e-08 -7.853 -7.899 -0.046 -4.03
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07
C(-4) 9.765e-04
CH4 9.765e-04 9.788e-04 -3.010 -3.009 0.001 32.22
C(4) 2.049e-02
CO2 1.260e-02 1.263e-02 -1.900 -1.899 0.001 29.09
HCO3- 7.735e-03 6.998e-03 -2.112 -2.155 -0.043 24.80
CaHCO3+ 1.556e-04 1.410e-04 -3.808 -3.851 -0.043 9.72
CaCO3 1.083e-06 1.085e-06 -5.965 -5.964 0.001 -14.60
CO3-2 6.105e-07 4.090e-07 -6.214 -6.388 -0.174 -5.24
Ca 2.517e-03
Ca+2 2.360e-03 1.580e-03 -2.627 -2.801 -0.174 -17.93
CaHCO3+ 1.556e-04 1.410e-04 -3.808 -3.851 -0.043 9.72
CaCO3 1.083e-06 1.085e-06 -5.965 -5.964 0.001 -14.60
CaOH+ 3.622e-10 3.265e-10 -9.441 -9.486 -0.045 (0)
H(0) 5.952e-10
H2 2.976e-10 2.983e-10 -9.526 -9.525 0.001 28.61
N(-3) 2.862e-03
NH4+ 2.860e-03 2.564e-03 -2.544 -2.591 -0.047 (0)
NH3 1.817e-06 1.821e-06 -5.741 -5.740 0.001 (0)
N(0) 2.296e-05
N2 1.148e-05 1.151e-05 -4.940 -4.939 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.735 -61.781 -0.047 25.03
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.930 -83.976 -0.047 29.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.331 -73.330 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Aragonite -0.85 -9.19 -8.34 CaCO3
Calcite -0.71 -9.19 -8.48 CaCO3
CH4(g) -0.17 -3.01 -2.84 CH4 Pressure 0.7 atm, phi 0.998
CO2(g) -0.44 -1.90 -1.46 CO2 Pressure 0.4 atm, phi 0.994
H2(g) -6.42 -9.53 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993
N2(g) -1.76 -4.94 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.51 -5.74 1.77 NH3
O2(g) -70.44 -73.33 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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: 0.99621 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.21 6.186e-01 0.998 0.000e+00 6.361e-02 6.361e-02
CO2(g) -0.37 4.242e-01 0.994 0.000e+00 4.362e-02 4.362e-02
H2O(g) -1.50 3.163e-02 0.993 0.000e+00 3.252e-03 3.252e-03
N2(g) -1.59 2.565e-02 1.001 0.000e+00 2.638e-03 2.638e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.389e-02 2.389e-02
Ca 2.517e-03 2.516e-03
N 3.475e-03 3.475e-03
----------------------------Description of solution----------------------------
pH = 6.063 Charge balance
pe = -2.863 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 587
Density (g/cm3) = 0.99776
Volume (L) = 1.00466
Activity of water = 0.999
Ionic strength = 1.066e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 8.474e-03
Total CO2 (mol/kg) = 2.301e-02
Temperature (deg 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 = 1.110277e+02
Total O = 5.555547e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.484e-07 8.643e-07 -6.023 -6.063 -0.040 0.00
OH- 1.305e-08 1.171e-08 -7.885 -7.932 -0.047 -4.03
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07
C(-4) 8.837e-04
CH4 8.837e-04 8.859e-04 -3.054 -3.053 0.001 32.22
C(4) 2.301e-02
CO2 1.454e-02 1.457e-02 -1.838 -1.836 0.001 29.09
HCO3- 8.305e-03 7.496e-03 -2.081 -2.125 -0.045 24.80
CaHCO3+ 1.649e-04 1.491e-04 -3.783 -3.827 -0.044 9.73
CaCO3 1.063e-06 1.065e-06 -5.974 -5.972 0.001 -14.60
CO3-2 6.129e-07 4.068e-07 -6.213 -6.391 -0.178 -5.23
Ca 2.517e-03
Ca+2 2.351e-03 1.559e-03 -2.629 -2.807 -0.178 -17.92
CaHCO3+ 1.649e-04 1.491e-04 -3.783 -3.827 -0.044 9.73
CaCO3 1.063e-06 1.065e-06 -5.974 -5.972 0.001 -14.60
CaOH+ 3.327e-10 2.992e-10 -9.478 -9.524 -0.046 (0)
H(0) 5.600e-10
H2 2.800e-10 2.807e-10 -9.553 -9.552 0.001 28.61
N(-3) 3.441e-03
NH4+ 3.439e-03 3.075e-03 -2.464 -2.512 -0.049 (0)
NH3 2.023e-06 2.028e-06 -5.694 -5.693 0.001 (0)
N(0) 3.416e-05
N2 1.708e-05 1.712e-05 -4.768 -4.766 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.640 -61.688 -0.048 25.03
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.808 -83.856 -0.048 29.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.278 -73.277 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Aragonite -0.86 -9.20 -8.34 CaCO3
Calcite -0.72 -9.20 -8.48 CaCO3
CH4(g) -0.21 -3.05 -2.84 CH4 Pressure 0.6 atm, phi 0.998
CO2(g) -0.38 -1.84 -1.46 CO2 Pressure 0.4 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) -1.59 -4.77 -3.18 N2 Pressure 0.0 atm, phi 1.001
NH3(g) -7.46 -5.69 1.77 NH3
O2(g) -70.38 -73.28 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 5.812e-01 0.998 0.000e+00 1.293e-01 1.293e-01
CO2(g) -0.34 4.563e-01 0.994 0.000e+00 1.016e-01 1.016e-01
H2O(g) -1.50 3.163e-02 0.993 0.000e+00 7.039e-03 7.039e-03
N2(g) -1.51 3.083e-02 1.001 0.000e+00 6.861e-03 6.861e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.523e-02 2.523e-02
Ca 2.516e-03 2.516e-03
N 3.778e-03 3.777e-03
----------------------------Description of solution----------------------------
pH = 6.046 Charge balance
pe = -2.838 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 598
Density (g/cm3) = 0.99780
Volume (L) = 1.00480
Activity of water = 0.999
Ionic strength = 1.094e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 8.770e-03
Total CO2 (mol/kg) = 2.440e-02
Temperature (deg 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 = 1.110335e+02
Total O = 5.556082e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.878e-07 8.994e-07 -6.005 -6.046 -0.041 0.00
OH- 1.255e-08 1.125e-08 -7.901 -7.949 -0.048 -4.03
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07
C(-4) 8.303e-04
CH4 8.303e-04 8.324e-04 -3.081 -3.080 0.001 32.22
C(4) 2.440e-02
CO2 1.564e-02 1.568e-02 -1.806 -1.805 0.001 29.09
HCO3- 8.596e-03 7.749e-03 -2.066 -2.111 -0.045 24.80
CaHCO3+ 1.695e-04 1.531e-04 -3.771 -3.815 -0.044 9.73
CaCO3 1.049e-06 1.051e-06 -5.979 -5.978 0.001 -14.60
CO3-2 6.117e-07 4.041e-07 -6.213 -6.393 -0.180 -5.23
Ca 2.516e-03
Ca+2 2.346e-03 1.549e-03 -2.630 -2.810 -0.180 -17.91
CaHCO3+ 1.695e-04 1.531e-04 -3.771 -3.815 -0.044 9.73
CaCO3 1.049e-06 1.051e-06 -5.979 -5.978 0.001 -14.60
CaOH+ 3.180e-10 2.856e-10 -9.498 -9.544 -0.047 (0)
H(0) 5.414e-10
H2 2.707e-10 2.714e-10 -9.568 -9.566 0.001 28.61
N(-3) 3.737e-03
NH4+ 3.734e-03 3.335e-03 -2.428 -2.477 -0.049 (0)
NH3 2.108e-06 2.113e-06 -5.676 -5.675 0.001 (0)
N(0) 4.106e-05
N2 2.053e-05 2.058e-05 -4.688 -4.687 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.595 -61.643 -0.048 25.04
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.748 -83.797 -0.048 29.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.249 -73.248 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) -0.24 -3.08 -2.84 CH4 Pressure 0.6 atm, phi 0.998
CO2(g) -0.34 -1.80 -1.46 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 0.993
N2(g) -1.51 -4.69 -3.18 N2 Pressure 0.0 atm, phi 1.001
NH3(g) -7.45 -5.68 1.77 NH3
O2(g) -70.36 -73.25 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 5.622e-01 0.998 0.000e+00 2.609e-01 2.609e-01
CO2(g) -0.33 4.727e-01 0.994 0.000e+00 2.193e-01 2.193e-01
H2O(g) -1.50 3.164e-02 0.993 0.000e+00 1.468e-02 1.468e-02
N2(g) -1.48 3.349e-02 1.001 0.000e+00 1.554e-02 1.554e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.590e-02 2.591e-02
Ca 2.516e-03 2.516e-03
N 3.919e-03 3.920e-03
----------------------------Description of solution----------------------------
pH = 6.037 Charge balance
pe = -2.825 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 603
Density (g/cm3) = 0.99781
Volume (L) = 1.00495
Activity of water = 0.999
Ionic strength = 1.108e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.907e-03
Total CO2 (mol/kg) = 2.510e-02
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.110446e+02
Total O = 5.556760e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.008e-06 9.176e-07 -5.996 -6.037 -0.041 0.00
OH- 1.231e-08 1.103e-08 -7.910 -7.958 -0.048 -4.03
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07
C(-4) 8.031e-04
CH4 8.031e-04 8.052e-04 -3.095 -3.094 0.001 32.22
C(4) 2.510e-02
CO2 1.620e-02 1.624e-02 -1.791 -1.789 0.001 29.09
HCO3- 8.731e-03 7.868e-03 -2.059 -2.104 -0.045 24.81
CaHCO3+ 1.717e-04 1.550e-04 -3.765 -3.810 -0.044 9.73
CaCO3 1.040e-06 1.043e-06 -5.983 -5.982 0.001 -14.60
CO3-2 6.100e-07 4.022e-07 -6.215 -6.396 -0.181 -5.23
Ca 2.516e-03
Ca+2 2.344e-03 1.544e-03 -2.630 -2.811 -0.181 -17.91
CaHCO3+ 1.717e-04 1.550e-04 -3.765 -3.810 -0.044 9.73
CaCO3 1.040e-06 1.043e-06 -5.983 -5.982 0.001 -14.60
CaOH+ 3.109e-10 2.791e-10 -9.507 -9.554 -0.047 (0)
H(0) 5.322e-10
H2 2.661e-10 2.668e-10 -9.575 -9.574 0.001 28.61
N(-3) 3.875e-03
NH4+ 3.873e-03 3.456e-03 -2.412 -2.461 -0.049 (0)
NH3 2.141e-06 2.147e-06 -5.669 -5.668 0.001 (0)
N(0) 4.460e-05
N2 2.230e-05 2.236e-05 -4.652 -4.651 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.574 -61.623 -0.049 25.04
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.720 -83.769 -0.049 29.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.234 -73.233 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Aragonite -0.87 -9.21 -8.34 CaCO3
Calcite -0.73 -9.21 -8.48 CaCO3
CH4(g) -0.25 -3.09 -2.84 CH4 Pressure 0.6 atm, phi 0.998
CO2(g) -0.33 -1.79 -1.46 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 0.993
N2(g) -1.47 -4.65 -3.18 N2 Pressure 0.0 atm, phi 1.001
NH3(g) -7.44 -5.67 1.77 NH3
O2(g) -70.34 -73.23 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 5.527e-01 0.998 0.000e+00 5.240e-01 5.240e-01
CO2(g) -0.32 4.809e-01 0.994 0.000e+00 4.559e-01 4.559e-01
H2O(g) -1.50 3.164e-02 0.993 0.000e+00 2.999e-02 2.999e-02
N2(g) -1.46 3.481e-02 1.001 0.000e+00 3.301e-02 3.301e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.624e-02 2.624e-02
Ca 2.516e-03 2.516e-03
N 3.987e-03 3.988e-03
----------------------------Description of solution----------------------------
pH = 6.033 Charge balance
pe = -2.819 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 606
Density (g/cm3) = 0.99782
Volume (L) = 1.00517
Activity of water = 0.999
Ionic strength = 1.114e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.973e-03
Total CO2 (mol/kg) = 2.545e-02
Temperature (deg 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 = 1.110665e+02
Total O = 5.557919e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.019e-06 9.269e-07 -5.992 -6.033 -0.041 0.00
OH- 1.219e-08 1.092e-08 -7.914 -7.962 -0.048 -4.03
H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07
C(-4) 7.895e-04
CH4 7.895e-04 7.916e-04 -3.103 -3.102 0.001 32.22
C(4) 2.545e-02
CO2 1.648e-02 1.652e-02 -1.783 -1.782 0.001 29.09
HCO3- 8.795e-03 7.923e-03 -2.056 -2.101 -0.045 24.81
CaHCO3+ 1.727e-04 1.558e-04 -3.763 -3.807 -0.045 9.73
CaCO3 1.036e-06 1.038e-06 -5.985 -5.984 0.001 -14.60
CO3-2 6.088e-07 4.010e-07 -6.216 -6.397 -0.181 -5.22
Ca 2.516e-03
Ca+2 2.342e-03 1.541e-03 -2.630 -2.812 -0.182 -17.91
CaHCO3+ 1.727e-04 1.558e-04 -3.763 -3.807 -0.045 9.73
CaCO3 1.036e-06 1.038e-06 -5.985 -5.984 0.001 -14.60
CaOH+ 3.074e-10 2.759e-10 -9.512 -9.559 -0.047 (0)
H(0) 5.276e-10
H2 2.638e-10 2.645e-10 -9.579 -9.578 0.001 28.61
N(-3) 3.941e-03
NH4+ 3.939e-03 3.514e-03 -2.405 -2.454 -0.050 (0)
NH3 2.155e-06 2.161e-06 -5.667 -5.665 0.001 (0)
N(0) 4.636e-05
N2 2.318e-05 2.324e-05 -4.635 -4.634 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.564 -61.613 -0.049 25.04
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.707 -83.756 -0.049 29.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.226 -73.225 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Aragonite -0.87 -9.21 -8.34 CaCO3
Calcite -0.73 -9.21 -8.48 CaCO3
CH4(g) -0.26 -3.10 -2.84 CH4 Pressure 0.6 atm, phi 0.998
CO2(g) -0.32 -1.78 -1.46 CO2 Pressure 0.5 atm, phi 0.994
H2(g) -6.48 -9.58 -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) -7.44 -5.67 1.77 NH3
O2(g) -70.33 -73.23 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
------------------
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) -21.50 3.123e-22 2.960e-22 2.960e-22 0.000e+00
CO2(g) -1.50 3.162e-02 2.997e-02 2.997e-02 0.000e+00
H2O(g) -1.50 3.141e-02 2.977e-02 2.977e-02 0.000e+00
N2(g) -99.99 0.000e+00 0.000e+00 0.000e+00 0.000e+00
WARNING: While initializing gas phase composition by equilibrating:
Found definitions of gas` critical temperature and pressure.
Going to use Peng-Robinson in subsequent calculations.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1.
1.000e-03 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.06 atmospheres (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 3.81e+02 liters/mole
P * Vm / RT: 0.99943 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -3.26 5.529e-04 1.000 2.960e-22 5.243e-04 5.243e-04
CO2(g) -1.49 3.208e-02 1.000 2.997e-02 3.042e-02 4.561e-04
H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.336e-05
N2(g) -4.45 3.529e-05 1.000 0.000e+00 3.347e-05 3.347e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.135e-03 6.135e-03
Ca 2.516e-03 2.516e-03
N 3.063e-06 3.063e-06
----------------------------Description of solution----------------------------
pH = 6.961 Charge balance
pe = -3.519 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 457
Density (g/cm3) = 0.99734
Volume (L) = 1.00338
Activity of water = 1.000
Ionic strength = 7.327e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.036e-03
Total CO2 (mol/kg) = 6.134e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.06
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110125e+02
Total O = 5.552101e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.186e-07 1.095e-07 -6.926 -6.961 -0.035 0.00
OH- 1.013e-07 9.244e-08 -6.994 -7.034 -0.040 -4.05
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 7.925e-07
CH4 7.925e-07 7.939e-07 -6.101 -6.100 0.001 32.22
C(4) 6.134e-03
HCO3- 4.913e-03 4.503e-03 -2.309 -2.347 -0.038 24.78
CO2 1.107e-03 1.109e-03 -2.956 -2.955 0.001 29.09
CaHCO3+ 1.061e-04 9.738e-05 -3.974 -4.012 -0.037 9.71
CaCO3 5.483e-06 5.492e-06 -5.261 -5.260 0.001 -14.61
CO3-2 2.735e-06 1.929e-06 -5.563 -5.715 -0.152 -5.31
Ca 2.516e-03
Ca+2 2.405e-03 1.695e-03 -2.619 -2.771 -0.152 -17.98
CaHCO3+ 1.061e-04 9.738e-05 -3.974 -4.012 -0.037 9.71
CaCO3 5.483e-06 5.492e-06 -5.261 -5.260 0.001 -14.61
CaOH+ 2.811e-09 2.569e-09 -8.551 -8.590 -0.039 (0)
H(0) 1.847e-10
H2 9.235e-11 9.250e-11 -10.035 -10.034 0.001 28.61
N(-3) 3.016e-06
NH4+ 3.002e-06 2.733e-06 -5.523 -5.563 -0.041 (0)
NH3 1.420e-08 1.422e-08 -7.848 -7.847 0.001 (0)
N(0) 4.703e-08
N2 2.352e-08 2.355e-08 -7.629 -7.628 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.457 -61.498 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.144 -83.184 -0.040 29.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.313 -72.312 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 -6.10 -2.84 CH4 Pressure 0.0 atm, phi 1.000
CO2(g) -1.49 -2.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000
H2(g) -6.93 -10.03 -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) -9.62 -7.85 1.77 NH3
O2(g) -69.42 -72.31 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 2.960e-22 1.049e-03 1.049e-03
CO2(g) -1.49 3.256e-02 1.000 2.997e-02 3.088e-02 9.116e-04
H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.366e-05
N2(g) -4.15 7.081e-05 1.000 0.000e+00 6.716e-05 6.716e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.155e-03 6.155e-03
Ca 2.516e-03 2.516e-03
N 5.684e-06 5.683e-06
----------------------------Description of solution----------------------------
pH = 6.954 Charge balance
pe = -3.549 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 457
Density (g/cm3) = 0.99735
Volume (L) = 1.00338
Activity of water = 1.000
Ionic strength = 7.329e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.039e-03
Total CO2 (mol/kg) = 6.154e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110126e+02
Total O = 5.552110e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.203e-07 1.111e-07 -6.920 -6.954 -0.035 0.00
OH- 9.986e-08 9.112e-08 -7.001 -7.040 -0.040 -4.05
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 1.585e-06
CH4 1.585e-06 1.588e-06 -5.800 -5.799 0.001 32.22
C(4) 6.154e-03
HCO3- 4.916e-03 4.505e-03 -2.308 -2.346 -0.038 24.78
CO2 1.123e-03 1.125e-03 -2.950 -2.949 0.001 29.09
CaHCO3+ 1.062e-04 9.743e-05 -3.974 -4.011 -0.037 9.71
CaCO3 5.408e-06 5.417e-06 -5.267 -5.266 0.001 -14.61
CO3-2 2.697e-06 1.902e-06 -5.569 -5.721 -0.152 -5.31
Ca 2.516e-03
Ca+2 2.405e-03 1.695e-03 -2.619 -2.771 -0.152 -17.98
CaHCO3+ 1.062e-04 9.743e-05 -3.974 -4.011 -0.037 9.71
CaCO3 5.408e-06 5.417e-06 -5.267 -5.266 0.001 -14.61
CaOH+ 2.771e-09 2.533e-09 -8.557 -8.596 -0.039 (0)
H(0) 2.188e-10
H2 1.094e-10 1.096e-10 -9.961 -9.960 0.001 28.61
N(-3) 5.589e-06
NH4+ 5.563e-06 5.064e-06 -5.255 -5.295 -0.041 (0)
NH3 2.594e-08 2.599e-08 -7.586 -7.585 0.001 (0)
N(0) 9.437e-08
N2 4.719e-08 4.727e-08 -7.326 -7.325 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.423 -61.463 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.183 -83.223 -0.040 29.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.460 -72.460 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 -5.80 -2.84 CH4 Pressure 0.0 atm, phi 1.000
CO2(g) -1.49 -2.95 -1.46 CO2 Pressure 0.0 atm, phi 1.000
H2(g) -6.86 -9.96 -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) -9.36 -7.59 1.77 NH3
O2(g) -69.57 -72.46 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 2.960e-22 1.573e-03 1.573e-03
CO2(g) -1.48 3.304e-02 1.000 2.997e-02 3.134e-02 1.367e-03
H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.396e-05
N2(g) -3.97 1.064e-04 1.000 0.000e+00 1.009e-04 1.009e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.175e-03 6.175e-03
Ca 2.516e-03 2.516e-03
N 8.187e-06 8.187e-06
----------------------------Description of solution----------------------------
pH = 6.948 Charge balance
pe = -3.564 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 458
Density (g/cm3) = 0.99735
Volume (L) = 1.00338
Activity of water = 1.000
Ionic strength = 7.332e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.041e-03
Total CO2 (mol/kg) = 6.173e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110127e+02
Total O = 5.552119e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.220e-07 1.126e-07 -6.913 -6.948 -0.035 0.00
OH- 9.846e-08 8.985e-08 -7.007 -7.046 -0.040 -4.05
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 2.378e-06
CH4 2.378e-06 2.382e-06 -5.624 -5.623 0.001 32.22
C(4) 6.173e-03
HCO3- 4.919e-03 4.508e-03 -2.308 -2.346 -0.038 24.78
CO2 1.140e-03 1.142e-03 -2.943 -2.942 0.001 29.09
CaHCO3+ 1.062e-04 9.747e-05 -3.974 -4.011 -0.037 9.71
CaCO3 5.335e-06 5.344e-06 -5.273 -5.272 0.001 -14.61
CO3-2 2.661e-06 1.877e-06 -5.575 -5.727 -0.152 -5.31
Ca 2.516e-03
Ca+2 2.405e-03 1.695e-03 -2.619 -2.771 -0.152 -17.98
CaHCO3+ 1.062e-04 9.747e-05 -3.974 -4.011 -0.037 9.71
CaCO3 5.335e-06 5.344e-06 -5.273 -5.272 0.001 -14.61
CaOH+ 2.732e-09 2.497e-09 -8.563 -8.603 -0.039 (0)
H(0) 2.413e-10
H2 1.206e-10 1.209e-10 -9.918 -9.918 0.001 28.61
N(-3) 8.045e-06
NH4+ 8.008e-06 7.290e-06 -5.096 -5.137 -0.041 (0)
NH3 3.682e-08 3.688e-08 -7.434 -7.433 0.001 (0)
N(0) 1.418e-07
N2 7.090e-08 7.102e-08 -7.149 -7.149 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.404 -61.445 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.207 -83.247 -0.040 29.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.545 -72.545 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 -5.62 -2.84 CH4 Pressure 0.0 atm, phi 1.000
CO2(g) -1.48 -2.94 -1.46 CO2 Pressure 0.0 atm, phi 1.000
H2(g) -6.82 -9.92 -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) -9.20 -7.43 1.77 NH3
O2(g) -69.65 -72.54 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 2.960e-22 2.098e-03 2.098e-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 1.420e-04 1.000 0.000e+00 1.347e-04 1.347e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.195e-03 6.195e-03
Ca 2.516e-03 2.516e-03
N 1.063e-05 1.063e-05
----------------------------Description of solution----------------------------
pH = 6.942 Charge balance
pe = -3.573 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 458
Density (g/cm3) = 0.99735
Volume (L) = 1.00338
Activity of water = 1.000
Ionic strength = 7.334e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.043e-03
Total CO2 (mol/kg) = 6.192e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110128e+02
Total O = 5.552127e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.238e-07 1.142e-07 -6.907 -6.942 -0.035 0.00
OH- 9.710e-08 8.860e-08 -7.013 -7.053 -0.040 -4.05
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 3.171e-06
CH4 3.171e-06 3.176e-06 -5.499 -5.498 0.001 32.22
C(4) 6.192e-03
HCO3- 4.921e-03 4.510e-03 -2.308 -2.346 -0.038 24.78
CO2 1.156e-03 1.158e-03 -2.937 -2.936 0.001 29.09
CaHCO3+ 1.063e-04 9.752e-05 -3.974 -4.011 -0.037 9.71
CaCO3 5.263e-06 5.272e-06 -5.279 -5.278 0.001 -14.61
CO3-2 2.626e-06 1.852e-06 -5.581 -5.732 -0.152 -5.31
Ca 2.516e-03
Ca+2 2.405e-03 1.695e-03 -2.619 -2.771 -0.152 -17.98
CaHCO3+ 1.063e-04 9.752e-05 -3.974 -4.011 -0.037 9.71
CaCO3 5.263e-06 5.272e-06 -5.279 -5.278 0.001 -14.61
CaOH+ 2.694e-09 2.462e-09 -8.570 -8.609 -0.039 (0)
H(0) 2.584e-10
H2 1.292e-10 1.294e-10 -9.889 -9.888 0.001 28.61
N(-3) 1.044e-05
NH4+ 1.039e-05 9.462e-06 -4.983 -5.024 -0.041 (0)
NH3 4.713e-08 4.721e-08 -7.327 -7.326 0.001 (0)
N(0) 1.893e-07
N2 9.463e-08 9.479e-08 -7.024 -7.023 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.392 -61.432 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.224 -83.264 -0.040 29.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.605 -72.604 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 -5.50 -2.84 CH4 Pressure 0.0 atm, phi 1.000
CO2(g) -1.47 -2.94 -1.46 CO2 Pressure 0.0 atm, phi 1.000
H2(g) -6.79 -9.89 -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) -9.10 -7.33 1.77 NH3
O2(g) -69.71 -72.60 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 4.425e-03 1.000 2.960e-22 4.196e-03 4.196e-03
CO2(g) -1.45 3.544e-02 1.000 2.997e-02 3.361e-02 3.645e-03
H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.546e-05
N2(g) -3.55 2.846e-04 1.000 0.000e+00 2.699e-04 2.699e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.274e-03 6.274e-03
Ca 2.516e-03 2.516e-03
N 2.019e-05 2.018e-05
----------------------------Description of solution----------------------------
pH = 6.919 Charge balance
pe = -3.585 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 458
Density (g/cm3) = 0.99735
Volume (L) = 1.00339
Activity of water = 1.000
Ionic strength = 7.344e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.053e-03
Total CO2 (mol/kg) = 6.268e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.110132e+02
Total O = 5.552163e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.306e-07 1.205e-07 -6.884 -6.919 -0.035 0.00
OH- 9.202e-08 8.397e-08 -7.036 -7.076 -0.040 -4.05
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 6.342e-06
CH4 6.342e-06 6.353e-06 -5.198 -5.197 0.001 32.22
C(4) 6.268e-03
HCO3- 4.931e-03 4.519e-03 -2.307 -2.345 -0.038 24.78
CO2 1.223e-03 1.225e-03 -2.913 -2.912 0.001 29.09
CaHCO3+ 1.065e-04 9.769e-05 -3.973 -4.010 -0.037 9.71
CaCO3 4.997e-06 5.005e-06 -5.301 -5.301 0.001 -14.61
CO3-2 2.494e-06 1.758e-06 -5.603 -5.755 -0.152 -5.31
Ca 2.516e-03
Ca+2 2.405e-03 1.695e-03 -2.619 -2.771 -0.152 -17.98
CaHCO3+ 1.065e-04 9.769e-05 -3.973 -4.010 -0.037 9.71
CaCO3 4.997e-06 5.005e-06 -5.301 -5.301 0.001 -14.61
CaOH+ 2.553e-09 2.333e-09 -8.593 -8.632 -0.039 (0)
H(0) 3.030e-10
H2 1.515e-10 1.518e-10 -9.820 -9.819 0.001 28.61
N(-3) 1.981e-05
NH4+ 1.972e-05 1.795e-05 -4.705 -4.746 -0.041 (0)
NH3 8.474e-08 8.488e-08 -7.072 -7.071 0.001 (0)
N(0) 3.793e-07
N2 1.896e-07 1.900e-07 -6.722 -6.721 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.368 -61.409 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.269 -83.310 -0.040 29.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.743 -72.742 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 -5.20 -2.84 CH4 Pressure 0.0 atm, phi 1.000
CO2(g) -1.45 -2.91 -1.46 CO2 Pressure 0.0 atm, phi 1.000
H2(g) -6.72 -9.82 -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) -8.84 -7.07 1.77 NH3
O2(g) -69.85 -72.74 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 8.850e-03 1.000 2.960e-22 8.393e-03 8.393e-03
CO2(g) -1.41 3.929e-02 1.000 2.997e-02 3.726e-02 7.290e-03
H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.982e-02 4.786e-05
N2(g) -3.24 5.697e-04 1.000 0.000e+00 5.403e-04 5.403e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.432e-03 6.432e-03
Ca 2.516e-03 2.516e-03
N 3.935e-05 3.935e-05
----------------------------Description of solution----------------------------
pH = 6.876 Charge balance
pe = -3.574 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 459
Density (g/cm3) = 0.99735
Volume (L) = 1.00341
Activity of water = 1.000
Ionic strength = 7.363e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.071e-03
Total CO2 (mol/kg) = 6.420e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.08
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110141e+02
Total O = 5.552234e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.442e-07 1.331e-07 -6.841 -6.876 -0.035 0.00
OH- 8.336e-08 7.605e-08 -7.079 -7.119 -0.040 -4.05
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.268e-05
CH4 1.268e-05 1.271e-05 -4.897 -4.896 0.001 32.22
C(4) 6.420e-03
HCO3- 4.951e-03 4.536e-03 -2.305 -2.343 -0.038 24.78
CO2 1.355e-03 1.357e-03 -2.868 -2.867 0.001 29.09
CaHCO3+ 1.069e-04 9.804e-05 -3.971 -4.009 -0.037 9.71
CaCO3 4.542e-06 4.550e-06 -5.343 -5.342 0.001 -14.61
CO3-2 2.268e-06 1.599e-06 -5.644 -5.796 -0.152 -5.31
Ca 2.516e-03
Ca+2 2.405e-03 1.694e-03 -2.619 -2.771 -0.152 -17.98
CaHCO3+ 1.069e-04 9.804e-05 -3.971 -4.009 -0.037 9.71
CaCO3 4.542e-06 4.550e-06 -5.343 -5.342 0.001 -14.61
CaOH+ 2.312e-09 2.112e-09 -8.636 -8.675 -0.039 (0)
H(0) 3.512e-10
H2 1.756e-10 1.759e-10 -9.756 -9.755 0.001 28.61
N(-3) 3.859e-05
NH4+ 3.844e-05 3.499e-05 -4.415 -4.456 -0.041 (0)
NH3 1.496e-07 1.499e-07 -6.825 -6.824 0.001 (0)
N(0) 7.592e-07
N2 3.796e-07 3.803e-07 -6.421 -6.420 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.357 -61.397 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.322 -83.362 -0.040 29.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.871 -72.871 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 -4.90 -2.84 CH4 Pressure 0.0 atm, phi 1.000
CO2(g) -1.41 -2.87 -1.46 CO2 Pressure 0.0 atm, phi 1.000
H2(g) -6.65 -9.75 -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) -8.59 -6.82 1.77 NH3
O2(g) -69.98 -72.87 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 1.770e-02 1.000 2.960e-22 1.679e-02 1.679e-02
CO2(g) -1.33 4.697e-02 0.999 2.997e-02 4.455e-02 1.458e-02
H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.983e-02 5.266e-05
N2(g) -2.94 1.139e-03 1.000 0.000e+00 1.080e-03 1.080e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.751e-03 6.750e-03
Ca 2.516e-03 2.516e-03
N 7.996e-05 7.996e-05
----------------------------Description of solution----------------------------
pH = 6.802 Charge balance
pe = -3.527 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 460
Density (g/cm3) = 0.99736
Volume (L) = 1.00345
Activity of water = 1.000
Ionic strength = 7.403e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.111e-03
Total CO2 (mol/kg) = 6.725e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.110159e+02
Total O = 5.552375e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.710e-07 1.578e-07 -6.767 -6.802 -0.035 0.00
OH- 7.031e-08 6.413e-08 -7.153 -7.193 -0.040 -4.05
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 2.537e-05
CH4 2.537e-05 2.541e-05 -4.596 -4.595 0.001 32.22
C(4) 6.725e-03
HCO3- 4.992e-03 4.573e-03 -2.302 -2.340 -0.038 24.78
CO2 1.620e-03 1.623e-03 -2.791 -2.790 0.001 29.09
CaHCO3+ 1.077e-04 9.874e-05 -3.968 -4.005 -0.038 9.71
CaCO3 3.857e-06 3.864e-06 -5.414 -5.413 0.001 -14.61
CO3-2 1.930e-06 1.359e-06 -5.714 -5.867 -0.152 -5.31
Ca 2.516e-03
Ca+2 2.405e-03 1.692e-03 -2.619 -2.771 -0.153 -17.97
CaHCO3+ 1.077e-04 9.874e-05 -3.968 -4.005 -0.038 9.71
CaCO3 3.857e-06 3.864e-06 -5.414 -5.413 0.001 -14.61
CaOH+ 1.948e-09 1.780e-09 -8.710 -8.750 -0.039 (0)
H(0) 3.994e-10
H2 1.997e-10 2.000e-10 -9.700 -9.699 0.001 28.61
N(-3) 7.844e-05
NH4+ 7.819e-05 7.115e-05 -4.107 -4.148 -0.041 (0)
NH3 2.565e-07 2.569e-07 -6.591 -6.590 0.001 (0)
N(0) 1.517e-06
N2 7.587e-07 7.600e-07 -6.120 -6.119 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.364 -61.404 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.385 -83.426 -0.040 29.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.983 -72.982 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 -4.60 -2.84 CH4 Pressure 0.0 atm, phi 1.000
CO2(g) -1.33 -2.79 -1.46 CO2 Pressure 0.0 atm, phi 0.999
H2(g) -6.60 -9.70 -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) -8.36 -6.59 1.77 NH3
O2(g) -70.09 -72.98 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 3.539e-02 1.000 2.960e-22 3.357e-02 3.357e-02
CO2(g) -1.21 6.233e-02 0.999 2.997e-02 5.912e-02 2.915e-02
H2O(g) -1.50 3.146e-02 0.999 2.977e-02 2.984e-02 6.224e-05
N2(g) -2.64 2.271e-03 1.000 0.000e+00 2.154e-03 2.154e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.396e-03 7.396e-03
Ca 2.516e-03 2.516e-03
N 1.714e-04 1.714e-04
----------------------------Description of solution----------------------------
pH = 6.687 Charge balance
pe = -3.435 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 464
Density (g/cm3) = 0.99737
Volume (L) = 1.00353
Activity of water = 1.000
Ionic strength = 7.491e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.201e-03
Total CO2 (mol/kg) = 7.345e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.13
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.110195e+02
Total O = 5.552660e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.231e-07 2.057e-07 -6.652 -6.687 -0.035 0.00
OH- 5.396e-08 4.919e-08 -7.268 -7.308 -0.040 -4.05
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 5.071e-05
CH4 5.071e-05 5.080e-05 -4.295 -4.294 0.001 32.22
C(4) 7.345e-03
HCO3- 5.082e-03 4.654e-03 -2.294 -2.332 -0.038 24.78
CO2 2.149e-03 2.153e-03 -2.668 -2.667 0.001 29.09
CaHCO3+ 1.094e-04 1.003e-04 -3.961 -3.999 -0.038 9.71
CaCO3 3.005e-06 3.010e-06 -5.522 -5.521 0.001 -14.61
CO3-2 1.509e-06 1.061e-06 -5.821 -5.974 -0.153 -5.31
Ca 2.516e-03
Ca+2 2.404e-03 1.689e-03 -2.619 -2.772 -0.153 -17.97
CaHCO3+ 1.094e-04 1.003e-04 -3.961 -3.999 -0.038 9.71
CaCO3 3.005e-06 3.010e-06 -5.522 -5.521 0.001 -14.61
CaOH+ 1.492e-09 1.362e-09 -8.826 -8.866 -0.039 (0)
H(0) 4.425e-10
H2 2.212e-10 2.216e-10 -9.655 -9.654 0.001 28.61
N(-3) 1.684e-04
NH4+ 1.680e-04 1.528e-04 -3.775 -3.816 -0.041 (0)
NH3 4.224e-07 4.232e-07 -6.374 -6.373 0.001 (0)
N(0) 3.026e-06
N2 1.513e-06 1.516e-06 -5.820 -5.819 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.396 -61.437 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.462 -83.502 -0.041 29.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.072 -73.071 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 -4.29 -2.84 CH4 Pressure 0.0 atm, phi 1.000
CO2(g) -1.21 -2.67 -1.46 CO2 Pressure 0.1 atm, phi 0.999
H2(g) -6.55 -9.65 -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) -8.14 -6.37 1.77 NH3
O2(g) -70.18 -73.07 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 6.909e-02 1.000 2.960e-22 6.554e-02 6.554e-02
CO2(g) -1.04 9.158e-02 0.999 2.997e-02 8.689e-02 5.692e-02
H2O(g) -1.50 3.147e-02 0.998 2.977e-02 2.986e-02 8.047e-05
N2(g) -2.36 4.414e-03 1.000 0.000e+00 4.187e-03 4.187e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.654e-03 8.654e-03
Ca 2.516e-03 2.516e-03
N 3.755e-04 3.755e-04
----------------------------Description of solution----------------------------
pH = 6.536 Charge balance
pe = -3.299 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 472
Density (g/cm3) = 0.99740
Volume (L) = 1.00367
Activity of water = 1.000
Ionic strength = 7.686e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.402e-03
Total CO2 (mol/kg) = 8.555e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.20
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.110263e+02
Total O = 5.553205e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 3.158e-07 2.910e-07 -6.501 -6.536 -0.036 0.00
OH- 3.818e-08 3.477e-08 -7.418 -7.459 -0.041 -4.05
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 9.899e-05
CH4 9.899e-05 9.916e-05 -4.004 -4.004 0.001 32.22
C(4) 8.555e-03
HCO3- 5.282e-03 4.832e-03 -2.277 -2.316 -0.039 24.78
CO2 3.156e-03 3.162e-03 -2.501 -2.500 0.001 29.09
CaHCO3+ 1.131e-04 1.036e-04 -3.947 -3.985 -0.038 9.71
CaCO3 2.194e-06 2.197e-06 -5.659 -5.658 0.001 -14.60
CO3-2 1.112e-06 7.786e-07 -5.954 -6.109 -0.155 -5.30
Ca 2.516e-03
Ca+2 2.401e-03 1.680e-03 -2.620 -2.775 -0.155 -17.97
CaHCO3+ 1.131e-04 1.036e-04 -3.947 -3.985 -0.038 9.71
CaCO3 2.194e-06 2.197e-06 -5.659 -5.658 0.001 -14.60
CaOH+ 1.050e-09 9.579e-10 -8.979 -9.019 -0.040 (0)
H(0) 4.751e-10
H2 2.375e-10 2.379e-10 -9.624 -9.624 0.001 28.61
N(-3) 3.696e-04
NH4+ 3.689e-04 3.352e-04 -3.433 -3.475 -0.042 (0)
NH3 6.551e-07 6.563e-07 -6.184 -6.183 0.001 (0)
N(0) 5.881e-06
N2 2.941e-06 2.946e-06 -5.532 -5.531 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.448 -61.489 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.545 -83.586 -0.041 29.58
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.134 -73.133 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 0 atm)
Aragonite -0.55 -8.88 -8.34 CaCO3
Calcite -0.40 -8.88 -8.48 CaCO3
CH4(g) -1.16 -4.00 -2.84 CH4 Pressure 0.1 atm, phi 1.000
CO2(g) -1.04 -2.50 -1.46 CO2 Pressure 0.1 atm, phi 0.999
H2(g) -6.52 -9.62 -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) -7.95 -6.18 1.77 NH3
O2(g) -70.24 -73.13 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 1.381e-01 0.999 2.960e-22 1.310e-01 1.310e-01
CO2(g) -0.82 1.514e-01 0.998 2.997e-02 1.437e-01 1.138e-01
H2O(g) -1.50 3.150e-02 0.997 2.977e-02 2.989e-02 1.177e-04
N2(g) -2.06 8.764e-03 1.000 0.000e+00 8.318e-03 8.318e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.129e-02 1.130e-02
Ca 2.516e-03 2.516e-03
N 8.632e-04 8.634e-04
----------------------------Description of solution----------------------------
pH = 6.354 Charge balance
pe = -3.128 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 490
Density (g/cm3) = 0.99746
Volume (L) = 1.00397
Activity of water = 1.000
Ionic strength = 8.152e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.883e-03
Total CO2 (mol/kg) = 1.110e-02
Temperature (deg C) = 25.00
Pressure (atm) = 0.33
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.110405e+02
Total O = 5.554330e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 4.808e-07 4.422e-07 -6.318 -6.354 -0.036 0.00
OH- 2.519e-08 2.288e-08 -7.599 -7.641 -0.042 -4.05
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.977e-04
CH4 1.977e-04 1.981e-04 -3.704 -3.703 0.001 32.22
C(4) 1.110e-02
HCO3- 5.757e-03 5.254e-03 -2.240 -2.280 -0.040 24.78
CO2 5.215e-03 5.225e-03 -2.283 -2.282 0.001 29.09
CaHCO3+ 1.217e-04 1.112e-04 -3.915 -3.954 -0.039 9.72
CaCO3 1.550e-06 1.553e-06 -5.810 -5.809 0.001 -14.60
CO3-2 8.030e-07 5.571e-07 -6.095 -6.254 -0.159 -5.29
Ca 2.516e-03
Ca+2 2.393e-03 1.659e-03 -2.621 -2.780 -0.159 -17.96
CaHCO3+ 1.217e-04 1.112e-04 -3.915 -3.954 -0.039 9.72
CaCO3 1.550e-06 1.553e-06 -5.810 -5.809 0.001 -14.60
CaOH+ 6.840e-10 6.224e-10 -9.165 -9.206 -0.041 (0)
H(0) 4.981e-10
H2 2.490e-10 2.495e-10 -9.604 -9.603 0.001 28.61
N(-3) 8.515e-04
NH4+ 8.506e-04 7.706e-04 -3.070 -3.113 -0.043 (0)
NH3 9.912e-07 9.930e-07 -6.004 -6.003 0.001 (0)
N(0) 1.168e-05
N2 5.839e-06 5.850e-06 -5.234 -5.233 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.511 -61.553 -0.042 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.628 -83.670 -0.042 29.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.175 -73.174 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 0 atm)
Aragonite -0.70 -9.03 -8.34 CaCO3
Calcite -0.55 -9.03 -8.48 CaCO3
CH4(g) -0.86 -3.70 -2.84 CH4 Pressure 0.1 atm, phi 0.999
CO2(g) -0.82 -2.28 -1.46 CO2 Pressure 0.2 atm, phi 0.998
H2(g) -6.50 -9.60 -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) -7.77 -6.00 1.77 NH3
O2(g) -70.28 -73.17 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 2.758e-01 0.999 2.960e-22 2.620e-01 2.620e-01
CO2(g) -0.57 2.710e-01 0.997 2.997e-02 2.574e-01 2.274e-01
H2O(g) -1.50 3.154e-02 0.996 2.977e-02 2.997e-02 1.923e-04
N2(g) -1.76 1.740e-02 1.000 0.000e+00 1.653e-02 1.653e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.665e-02 1.666e-02
Ca 2.515e-03 2.516e-03
N 1.934e-03 1.935e-03
----------------------------Description of solution----------------------------
pH = 6.173 Charge balance
pe = -2.952 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 529
Density (g/cm3) = 0.99759
Volume (L) = 1.00458
Activity of water = 1.000
Ionic strength = 9.174e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 6.942e-03
Total CO2 (mol/kg) = 1.625e-02
Temperature (deg C) = 25.00
Pressure (atm) = 0.60
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.110690e+02
Total O = 5.556588e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.338e-07 6.722e-07 -6.134 -6.173 -0.038 0.00
OH- 1.666e-08 1.505e-08 -7.778 -7.822 -0.044 -4.04
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
C(-4) 3.947e-04
CH4 3.947e-04 3.955e-04 -3.404 -3.403 0.001 32.22
C(4) 1.625e-02
CO2 9.315e-03 9.335e-03 -2.031 -2.030 0.001 29.09
HCO3- 6.798e-03 6.175e-03 -2.168 -2.209 -0.042 24.79
CaHCO3+ 1.399e-04 1.272e-04 -3.854 -3.895 -0.041 9.72
CaCO3 1.166e-06 1.169e-06 -5.933 -5.932 0.001 -14.60
CO3-2 6.329e-07 4.308e-07 -6.199 -6.366 -0.167 -5.27
Ca 2.515e-03
Ca+2 2.374e-03 1.615e-03 -2.624 -2.792 -0.167 -17.94
CaHCO3+ 1.399e-04 1.272e-04 -3.854 -3.895 -0.041 9.72
CaCO3 1.166e-06 1.169e-06 -5.933 -5.932 0.001 -14.60
CaOH+ 4.403e-10 3.986e-10 -9.356 -9.399 -0.043 (0)
H(0) 5.119e-10
H2 2.560e-10 2.565e-10 -9.592 -9.591 0.001 28.61
N(-3) 1.911e-03
NH4+ 1.910e-03 1.721e-03 -2.719 -2.764 -0.045 (0)
NH3 1.456e-06 1.459e-06 -5.837 -5.836 0.001 (0)
N(0) 2.318e-05
N2 1.159e-05 1.162e-05 -4.936 -4.935 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.559 -61.604 -0.045 25.03
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.689 -83.733 -0.045 29.59
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.199 -73.199 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Aragonite -0.82 -9.16 -8.34 CaCO3
Calcite -0.68 -9.16 -8.48 CaCO3
CH4(g) -0.56 -3.40 -2.84 CH4 Pressure 0.3 atm, phi 0.999
CO2(g) -0.57 -2.03 -1.46 CO2 Pressure 0.3 atm, phi 0.997
H2(g) -6.49 -9.59 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.996
N2(g) -1.76 -4.93 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.61 -5.84 1.77 NH3
O2(g) -70.31 -73.20 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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 5.505e-01 0.998 2.960e-22 5.240e-01 5.240e-01
CO2(g) -0.29 5.094e-01 0.994 2.997e-02 4.848e-01 4.548e-01
H2O(g) -1.50 3.165e-02 0.992 2.977e-02 3.012e-02 3.445e-04
N2(g) -1.46 3.463e-02 1.001 0.000e+00 3.296e-02 3.296e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.729e-02 2.732e-02
Ca 2.514e-03 2.516e-03
N 4.077e-03 4.081e-03
----------------------------Description of solution----------------------------
pH = 6.012 Charge balance
pe = -2.795 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 609
Density (g/cm3) = 0.99784
Volume (L) = 1.00579
Activity of water = 0.999
Ionic strength = 1.122e-02
Mass of water (kg) = 1.001e+00
Total alkalinity (eq/kg) = 9.060e-03
Total CO2 (mol/kg) = 2.651e-02
Temperature (deg C) = 25.00
Pressure (atm) = 1.13
Electrical balance (eq) = -1.227e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
Total H = 1.111259e+02
Total O = 5.561092e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.069e-06 9.724e-07 -5.971 -6.012 -0.041 0.00
OH- 1.162e-08 1.040e-08 -7.935 -7.983 -0.048 -4.03
H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07
C(-4) 7.864e-04
CH4 7.864e-04 7.884e-04 -3.104 -3.103 0.001 32.22
C(4) 2.651e-02
CO2 1.745e-02 1.750e-02 -1.758 -1.757 0.001 29.09
HCO3- 8.882e-03 7.999e-03 -2.051 -2.097 -0.045 24.81
CaHCO3+ 1.739e-04 1.569e-04 -3.760 -3.804 -0.045 9.73
CaCO3 9.941e-07 9.966e-07 -6.003 -6.001 0.001 -14.60
CO3-2 5.866e-07 3.858e-07 -6.232 -6.414 -0.182 -5.22
Ca 2.514e-03
Ca+2 2.340e-03 1.538e-03 -2.631 -2.813 -0.182 -17.91
CaHCO3+ 1.739e-04 1.569e-04 -3.760 -3.804 -0.045 9.73
CaCO3 9.941e-07 9.966e-07 -6.003 -6.001 0.001 -14.60
CaOH+ 2.924e-10 2.623e-10 -9.534 -9.581 -0.047 (0)
H(0) 5.195e-10
H2 2.598e-10 2.604e-10 -9.585 -9.584 0.001 28.61
N(-3) 4.031e-03
NH4+ 4.029e-03 3.594e-03 -2.395 -2.444 -0.050 (0)
NH3 2.101e-06 2.106e-06 -5.678 -5.677 0.001 (0)
N(0) 4.612e-05
N2 2.306e-05 2.312e-05 -4.637 -4.636 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.576 -61.625 -0.049 25.04
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.712 -83.761 -0.049 29.60
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.213 -73.212 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Aragonite -0.89 -9.23 -8.34 CaCO3
Calcite -0.75 -9.23 -8.48 CaCO3
CH4(g) -0.26 -3.10 -2.84 CH4 Pressure 0.6 atm, phi 0.998
CO2(g) -0.30 -1.76 -1.46 CO2 Pressure 0.5 atm, phi 0.994
H2(g) -6.48 -9.58 -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) -7.45 -5.68 1.77 NH3
O2(g) -70.32 -73.21 -2.89 O2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 4.
------------------------------------
------------------------------
End of Run after 0.04 Seconds.
------------------------------
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