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iphreeqc/ex7.out
David L Parkhurst c4ba8b0946 output for version 4267. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@4269 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2010-04-19 23:39:34 +00:00

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Input file: ../examples/ex7
Output file: ex7.out
Database file: ../database/phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 7.--Organic decomposition with fixed-pressure and
fixed-volume gas phases
SOLUTION 1
EQUILIBRIUM_PHASES 1
Calcite
CO2(g) -1.5
SAVE solution 1
SELECTED_OUTPUT
reset false
file ex7.sel
simulation true
state true
reaction true
si CO2(g) CH4(g) N2(g) NH3(g)
gases CO2(g) CH4(g) N2(g) NH3(g)
END
-----
TITLE
-----
Example 7.--Organic decomposition with fixed-pressure and
fixed-volume gas phases
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 7.000
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 0
Density (g/cm3) = 0.99705
Activity of water = 1.000
Ionic strength = 1.001e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.082e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 0
Total H = 1.110124e+02
Total O = 5.550622e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.002e-07 1.001e-07 -6.999 -6.999 -0.000
H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000
H(0) 1.416e-25
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
H2(g) -22.00 -25.15 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
O2(g) -39.19 -42.08 -2.89 O2
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03
CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.071e-03 6.071e-03
Ca 2.502e-03 2.502e-03
----------------------------Description of solution----------------------------
pH = 6.971 Charge balance
pe = -0.664 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 455
Density (g/cm3) = 0.99737
Activity of water = 1.000
Ionic strength = 7.282e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.004e-03
Total CO2 (mol/kg) = 6.071e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.110124e+02
Total O = 5.552086e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.159e-07 1.070e-07 -6.936 -6.971 -0.035
OH- 1.025e-07 9.358e-08 -6.989 -7.029 -0.040
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
C(-4) 9.284e-30
CH4 9.284e-30 9.300e-30 -29.032 -29.032 0.001
C(4) 6.071e-03
HCO3- 4.883e-03 4.476e-03 -2.311 -2.349 -0.038
CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001
CaHCO3+ 1.052e-04 9.640e-05 -3.978 -4.016 -0.038
CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001
CO3-2 2.778e-06 1.962e-06 -5.556 -5.707 -0.151
Ca 2.502e-03
Ca+2 2.391e-03 1.688e-03 -2.621 -2.773 -0.151
CaHCO3+ 1.052e-04 9.640e-05 -3.978 -4.016 -0.038
CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001
CaOH+ 2.864e-09 2.619e-09 -8.543 -8.582 -0.039
H(0) 3.442e-16
H2 1.721e-16 1.724e-16 -15.764 -15.764 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -60.854 -60.853 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -26.17 -29.03 -2.86 CH4
CO2(g) -1.50 -2.97 -1.47 CO2
H2(g) -12.61 -15.76 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -57.96 -60.85 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
USE solution 1
GAS_PHASE 1 Fixed-pressure gas phase
fixed_pressure
pressure 1.1
CO2(g) 0.0
CH4(g) 0.0
N2(g) 0.0
NH3(g) 0.0
REACTION 1
CH2O(NH3)0.07 1.0
1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
1.000e-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
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.071e-03 7.071e-03
Ca 2.502e-03 2.502e-03
N 7.000e-05 7.000e-05
----------------------------Description of solution----------------------------
pH = 6.831 Charge balance
pe = -3.723 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 463
Density (g/cm3) = 0.99738
Activity of water = 1.000
Ionic strength = 7.353e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.074e-03
Total CO2 (mol/kg) = 6.571e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.110146e+02
Total O = 5.552186e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.597e-07 1.474e-07 -6.797 -6.831 -0.035
OH- 7.440e-08 6.789e-08 -7.128 -7.168 -0.040
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
C(-4) 5.001e-04
CH4 5.001e-04 5.009e-04 -3.301 -3.300 0.001
C(4) 6.571e-03
HCO3- 4.955e-03 4.541e-03 -2.305 -2.343 -0.038
CO2 1.503e-03 1.505e-03 -2.823 -2.822 0.001
CaHCO3+ 1.066e-04 9.766e-05 -3.972 -4.010 -0.038
CaCO3 4.083e-06 4.090e-06 -5.389 -5.388 0.001
CO3-2 2.048e-06 1.445e-06 -5.689 -5.840 -0.152
Ca 2.502e-03
Ca+2 2.392e-03 1.686e-03 -2.621 -2.773 -0.152
CaHCO3+ 1.066e-04 9.766e-05 -3.972 -4.010 -0.038
CaCO3 4.083e-06 4.090e-06 -5.389 -5.388 0.001
CaOH+ 2.076e-09 1.897e-09 -8.683 -8.722 -0.039
H(0) 8.575e-10
H2 4.287e-10 4.295e-10 -9.368 -9.367 0.001
N(-3) 6.986e-05
NH4+ 6.962e-05 6.338e-05 -4.157 -4.198 -0.041
NH3 2.446e-07 2.450e-07 -6.612 -6.611 0.001
N(0) 1.394e-07
N2 6.970e-08 6.981e-08 -7.157 -7.156 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.351 -62.391 -0.040
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.704 -84.744 -0.040
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.647 -73.646 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite -0.28 -8.61 -8.34 CaCO3
Calcite -0.13 -8.61 -8.48 CaCO3
CH4(g) -0.44 -3.30 -2.86 CH4
CO2(g) -1.35 -2.82 -1.47 CO2
H2(g) -6.22 -9.37 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.90 -7.16 -3.26 N2
NH3(g) -8.38 -6.61 1.77 NH3
O2(g) -70.75 -73.65 -2.89 O2
Reaction step 2.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
2.000e-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
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.071e-03 8.071e-03
Ca 2.502e-03 2.502e-03
N 1.400e-04 1.400e-04
----------------------------Description of solution----------------------------
pH = 6.728 Charge balance
pe = -3.644 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 470
Density (g/cm3) = 0.99740
Activity of water = 1.000
Ionic strength = 7.422e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.144e-03
Total CO2 (mol/kg) = 7.071e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 39
Total H = 1.110169e+02
Total O = 5.552286e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 2.026e-07 1.869e-07 -6.693 -6.728 -0.035
OH- 5.871e-08 5.355e-08 -7.231 -7.271 -0.040
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
C(-4) 1.000e-03
CH4 1.000e-03 1.002e-03 -3.000 -2.999 0.001
C(4) 7.071e-03
HCO3- 5.026e-03 4.604e-03 -2.299 -2.337 -0.038
CO2 1.932e-03 1.935e-03 -2.714 -2.713 0.001
CaHCO3+ 1.079e-04 9.886e-05 -3.967 -4.005 -0.038
CaCO3 3.261e-06 3.266e-06 -5.487 -5.486 0.001
CO3-2 1.640e-06 1.155e-06 -5.785 -5.937 -0.152
Ca 2.502e-03
Ca+2 2.391e-03 1.683e-03 -2.621 -2.774 -0.153
CaHCO3+ 1.079e-04 9.886e-05 -3.967 -4.005 -0.038
CaCO3 3.261e-06 3.266e-06 -5.487 -5.486 0.001
CaOH+ 1.635e-09 1.494e-09 -8.786 -8.826 -0.039
H(0) 9.576e-10
H2 4.788e-10 4.796e-10 -9.320 -9.319 0.001
N(-3) 1.398e-04
NH4+ 1.394e-04 1.268e-04 -3.856 -3.897 -0.041
NH3 3.860e-07 3.867e-07 -6.413 -6.413 0.001
N(0) 2.493e-07
N2 1.247e-07 1.249e-07 -6.904 -6.904 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.399 -62.440 -0.040
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.800 -84.841 -0.040
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.743 -73.742 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite -0.38 -8.71 -8.34 CaCO3
Calcite -0.23 -8.71 -8.48 CaCO3
CH4(g) -0.14 -3.00 -2.86 CH4
CO2(g) -1.25 -2.71 -1.47 CO2
H2(g) -6.17 -9.32 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.64 -6.90 -3.26 N2
NH3(g) -8.18 -6.41 1.77 NH3
O2(g) -70.85 -73.74 -2.89 O2
Reaction step 3.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
3.000e-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: 1.1000 atmospheres
Gas volume: 1.91e-03 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) 0.01 1.030e+00 0.000e+00 8.036e-05 8.036e-05
CO2(g) -1.16 6.932e-02 0.000e+00 5.406e-06 5.406e-06
N2(g) -3.50 3.151e-04 0.000e+00 2.458e-08 2.458e-08
NH3(g) -8.09 8.187e-09 0.000e+00 6.386e-13 6.386e-13
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.985e-03 8.985e-03
Ca 2.502e-03 2.502e-03
N 2.100e-04 2.100e-04
----------------------------Description of solution----------------------------
pH = 6.648 Charge balance
pe = -3.572 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 478
Density (g/cm3) = 0.99740
Activity of water = 1.000
Ionic strength = 7.491e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.214e-03
Total CO2 (mol/kg) = 7.565e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110187e+02
Total O = 5.552385e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 2.438e-07 2.249e-07 -6.613 -6.648 -0.035
OH- 4.882e-08 4.451e-08 -7.311 -7.352 -0.040
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
C(-4) 1.420e-03
CH4 1.420e-03 1.422e-03 -2.848 -2.847 0.001
C(4) 7.565e-03
HCO3- 5.096e-03 4.667e-03 -2.293 -2.331 -0.038
CO2 2.356e-03 2.360e-03 -2.628 -2.627 0.001
CaHCO3+ 1.092e-04 1.000e-04 -3.962 -4.000 -0.038
CaCO3 2.742e-06 2.747e-06 -5.562 -5.561 0.001
CO3-2 1.384e-06 9.733e-07 -5.859 -6.012 -0.153
Ca 2.502e-03
Ca+2 2.390e-03 1.680e-03 -2.622 -2.775 -0.153
CaHCO3+ 1.092e-04 1.000e-04 -3.962 -4.000 -0.038
CaCO3 2.742e-06 2.747e-06 -5.562 -5.561 0.001
CaOH+ 1.357e-09 1.240e-09 -8.867 -8.907 -0.039
H(0) 9.947e-10
H2 4.974e-10 4.982e-10 -9.303 -9.303 0.001
N(-3) 2.096e-04
NH4+ 2.091e-04 1.902e-04 -3.680 -3.721 -0.041
NH3 4.813e-07 4.821e-07 -6.318 -6.317 0.001
N(0) 3.457e-07
N2 1.729e-07 1.732e-07 -6.762 -6.762 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.433 -62.474 -0.041
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.851 -84.891 -0.041
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.776 -73.775 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite -0.45 -8.79 -8.34 CaCO3
Calcite -0.31 -8.79 -8.48 CaCO3
CH4(g) 0.01 -2.85 -2.86 CH4
CO2(g) -1.16 -2.63 -1.47 CO2
H2(g) -6.15 -9.30 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.50 -6.76 -3.26 N2
NH3(g) -8.09 -6.32 1.77 NH3
O2(g) -70.88 -73.77 -2.89 O2
Reaction step 4.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
4.000e-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: 1.1000 atmospheres
Gas volume: 1.43e-02 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) 0.01 1.019e+00 0.000e+00 5.966e-04 5.966e-04
CO2(g) -1.09 8.074e-02 0.000e+00 4.728e-05 4.728e-05
N2(g) -3.32 4.773e-04 0.000e+00 2.795e-07 2.795e-07
NH3(g) -8.02 9.476e-09 0.000e+00 5.549e-12 5.549e-12
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.427e-03 9.427e-03
Ca 2.502e-03 2.502e-03
N 2.795e-04 2.794e-04
----------------------------Description of solution----------------------------
pH = 6.588 Charge balance
pe = -3.502 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 485
Density (g/cm3) = 0.99741
Activity of water = 1.000
Ionic strength = 7.558e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.283e-03
Total CO2 (mol/kg) = 8.023e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 37
Total H = 1.110189e+02
Total O = 5.552477e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 2.803e-07 2.585e-07 -6.552 -6.588 -0.035
OH- 4.248e-08 3.872e-08 -7.372 -7.412 -0.040
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
C(-4) 1.404e-03
CH4 1.404e-03 1.406e-03 -2.853 -2.852 0.001
C(4) 8.023e-03
HCO3- 5.165e-03 4.728e-03 -2.287 -2.325 -0.038
CO2 2.744e-03 2.749e-03 -2.562 -2.561 0.001
CaHCO3+ 1.105e-04 1.012e-04 -3.957 -3.995 -0.038
CaCO3 2.412e-06 2.417e-06 -5.618 -5.617 0.001
CO3-2 1.221e-06 8.579e-07 -5.913 -6.067 -0.153
Ca 2.502e-03
Ca+2 2.389e-03 1.677e-03 -2.622 -2.775 -0.154
CaHCO3+ 1.105e-04 1.012e-04 -3.957 -3.995 -0.038
CaCO3 2.412e-06 2.417e-06 -5.618 -5.617 0.001
CaOH+ 1.179e-09 1.076e-09 -8.928 -8.968 -0.040
H(0) 9.548e-10
H2 4.774e-10 4.782e-10 -9.321 -9.320 0.001
N(-3) 2.789e-04
NH4+ 2.784e-04 2.531e-04 -3.555 -3.597 -0.041
NH3 5.570e-07 5.580e-07 -6.254 -6.253 0.001
N(0) 5.237e-07
N2 2.619e-07 2.623e-07 -6.582 -6.581 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.377 -62.418 -0.041
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.777 -84.817 -0.041
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.740 -73.739 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite -0.51 -8.84 -8.34 CaCO3
Calcite -0.36 -8.84 -8.48 CaCO3
CH4(g) 0.01 -2.85 -2.86 CH4
CO2(g) -1.09 -2.56 -1.47 CO2
H2(g) -6.17 -9.32 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.32 -6.58 -3.26 N2
NH3(g) -8.02 -6.25 1.77 NH3
O2(g) -70.85 -73.74 -2.89 O2
Reaction step 5.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
8.000e-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: 1.1000 atmospheres
Gas volume: 6.67e-02 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.01 9.758e-01 0.000e+00 2.659e-03 2.659e-03
CO2(g) -0.91 1.230e-01 0.000e+00 3.351e-04 3.351e-04
N2(g) -2.90 1.257e-03 0.000e+00 3.425e-06 3.425e-06
NH3(g) -7.89 1.292e-08 0.000e+00 3.520e-11 3.520e-11
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.108e-02 1.108e-02
Ca 2.502e-03 2.502e-03
N 5.532e-04 5.532e-04
----------------------------Description of solution----------------------------
pH = 6.426 Charge balance
pe = -3.316 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 515
Density (g/cm3) = 0.99741
Activity of water = 1.000
Ionic strength = 7.823e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.556e-03
Total CO2 (mol/kg) = 9.733e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.110195e+02
Total O = 5.552819e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 4.068e-07 3.747e-07 -6.391 -6.426 -0.036
OH- 2.935e-08 2.671e-08 -7.532 -7.573 -0.041
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
C(-4) 1.344e-03
CH4 1.344e-03 1.347e-03 -2.871 -2.871 0.001
C(4) 9.733e-03
HCO3- 5.435e-03 4.969e-03 -2.265 -2.304 -0.039
CO2 4.180e-03 4.187e-03 -2.379 -2.378 0.001
CaHCO3+ 1.155e-04 1.056e-04 -3.938 -3.977 -0.039
CaCO3 1.736e-06 1.740e-06 -5.760 -5.760 0.001
CO3-2 8.902e-07 6.219e-07 -6.051 -6.206 -0.156
Ca 2.502e-03
Ca+2 2.385e-03 1.665e-03 -2.623 -2.779 -0.156
CaHCO3+ 1.155e-04 1.056e-04 -3.938 -3.977 -0.039
CaCO3 1.736e-06 1.740e-06 -5.760 -5.760 0.001
CaOH+ 8.088e-10 7.373e-10 -9.092 -9.132 -0.040
H(0) 8.501e-10
H2 4.251e-10 4.258e-10 -9.372 -9.371 0.001
N(-3) 5.518e-04
NH4+ 5.510e-04 5.003e-04 -3.259 -3.301 -0.042
NH3 7.594e-07 7.608e-07 -6.120 -6.119 0.001
N(0) 1.379e-06
N2 6.895e-07 6.907e-07 -6.161 -6.161 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.252 -62.293 -0.041
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.601 -84.642 -0.041
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.639 -73.639 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite -0.65 -8.98 -8.34 CaCO3
Calcite -0.51 -8.98 -8.48 CaCO3
CH4(g) -0.01 -2.87 -2.86 CH4
CO2(g) -0.91 -2.38 -1.47 CO2
H2(g) -6.22 -9.37 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.90 -6.16 -3.26 N2
NH3(g) -7.89 -6.12 1.77 NH3
O2(g) -70.75 -73.64 -2.89 O2
Reaction step 6.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
1.600e-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: 1.1000 atmospheres
Gas volume: 1.83e-01 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.04 9.042e-01 0.000e+00 6.775e-03 6.775e-03
CO2(g) -0.72 1.925e-01 0.000e+00 1.442e-03 1.442e-03
N2(g) -2.47 3.359e-03 0.000e+00 2.517e-05 2.517e-05
NH3(g) -7.76 1.735e-08 0.000e+00 1.300e-10 1.300e-10
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.385e-02 1.385e-02
Ca 2.502e-03 2.502e-03
N 1.070e-03 1.070e-03
----------------------------Description of solution----------------------------
pH = 6.269 Charge balance
pe = -3.131 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 570
Density (g/cm3) = 0.99743
Activity of water = 1.000
Ionic strength = 8.320e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.070e-03
Total CO2 (mol/kg) = 1.261e-02
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.110207e+02
Total O = 5.553398e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 5.850e-07 5.377e-07 -6.233 -6.269 -0.037
OH- 2.050e-08 1.861e-08 -7.688 -7.730 -0.042
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
C(-4) 1.246e-03
CH4 1.246e-03 1.248e-03 -2.905 -2.904 0.001
C(4) 1.261e-02
CO2 6.541e-03 6.553e-03 -2.184 -2.184 0.001
HCO3- 5.941e-03 5.419e-03 -2.226 -2.266 -0.040
CaHCO3+ 1.246e-04 1.136e-04 -3.905 -3.945 -0.040
CaCO3 1.302e-06 1.304e-06 -5.885 -5.885 0.001
CO3-2 6.830e-07 4.726e-07 -6.166 -6.326 -0.160
Ca 2.502e-03
Ca+2 2.376e-03 1.643e-03 -2.624 -2.784 -0.160
CaHCO3+ 1.246e-04 1.136e-04 -3.905 -3.945 -0.040
CaCO3 1.302e-06 1.304e-06 -5.885 -5.885 0.001
CaOH+ 5.575e-10 5.070e-10 -9.254 -9.295 -0.041
H(0) 7.456e-10
H2 3.728e-10 3.735e-10 -9.429 -9.428 0.001
N(-3) 1.066e-03
NH4+ 1.065e-03 9.641e-04 -2.973 -3.016 -0.043
NH3 1.020e-06 1.022e-06 -5.991 -5.991 0.001
N(0) 3.685e-06
N2 1.842e-06 1.846e-06 -5.735 -5.734 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.109 -62.151 -0.043
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.401 -84.444 -0.043
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.526 -73.525 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite -0.77 -9.11 -8.34 CaCO3
Calcite -0.63 -9.11 -8.48 CaCO3
CH4(g) -0.04 -2.90 -2.86 CH4
CO2(g) -0.72 -2.18 -1.47 CO2
H2(g) -6.28 -9.43 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.47 -5.73 -3.26 N2
NH3(g) -7.76 -5.99 1.77 NH3
O2(g) -70.63 -73.52 -2.89 O2
Reaction step 7.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
3.200e-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: 1.1000 atmospheres
Gas volume: 4.56e-01 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.09 8.051e-01 0.000e+00 1.502e-02 1.502e-02
CO2(g) -0.54 2.859e-01 0.000e+00 5.333e-03 5.333e-03
N2(g) -2.05 8.992e-03 0.000e+00 1.677e-04 1.677e-04
NH3(g) -7.63 2.343e-08 0.000e+00 4.372e-10 4.372e-10
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.772e-02 1.772e-02
Ca 2.502e-03 2.502e-03
N 1.905e-03 1.905e-03
----------------------------Description of solution----------------------------
pH = 6.152 Charge balance
pe = -2.985 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 659
Density (g/cm3) = 0.99745
Activity of water = 1.000
Ionic strength = 9.121e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.899e-03
Total CO2 (mol/kg) = 1.661e-02
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110231e+02
Total O = 5.554219e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 7.692e-07 7.048e-07 -6.114 -6.152 -0.038
OH- 1.571e-08 1.420e-08 -7.804 -7.848 -0.044
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000
C(-4) 1.109e-03
CH4 1.109e-03 1.111e-03 -2.955 -2.954 0.001
C(4) 1.661e-02
CO2 9.712e-03 9.733e-03 -2.013 -2.012 0.001
HCO3- 6.756e-03 6.139e-03 -2.170 -2.212 -0.042
CaHCO3+ 1.387e-04 1.261e-04 -3.858 -3.899 -0.042
CaCO3 1.102e-06 1.104e-06 -5.958 -5.957 0.001
CO3-2 5.992e-07 4.085e-07 -6.222 -6.389 -0.166
Ca 2.502e-03
Ca+2 2.362e-03 1.609e-03 -2.627 -2.793 -0.167
CaHCO3+ 1.387e-04 1.261e-04 -3.858 -3.899 -0.042
CaCO3 1.102e-06 1.104e-06 -5.958 -5.957 0.001
CaOH+ 4.182e-10 3.788e-10 -9.379 -9.422 -0.043
H(0) 6.560e-10
H2 3.280e-10 3.287e-10 -9.484 -9.483 0.001
N(-3) 1.895e-03
NH4+ 1.893e-03 1.707e-03 -2.723 -2.768 -0.045
NH3 1.377e-06 1.380e-06 -5.861 -5.860 0.001
N(0) 9.862e-06
N2 4.931e-06 4.941e-06 -5.307 -5.306 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.927 -61.972 -0.044
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.164 -84.209 -0.044
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.415 -73.414 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite -0.85 -9.18 -8.34 CaCO3
Calcite -0.70 -9.18 -8.48 CaCO3
CH4(g) -0.09 -2.95 -2.86 CH4
CO2(g) -0.54 -2.01 -1.47 CO2
H2(g) -6.33 -9.48 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.05 -5.31 -3.26 N2
NH3(g) -7.63 -5.86 1.77 NH3
O2(g) -70.52 -73.41 -2.89 O2
Reaction step 8.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
6.400e-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: 1.1000 atmospheres
Gas volume: 1.10e+00 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.15 7.052e-01 0.000e+00 3.167e-02 3.167e-02
CO2(g) -0.42 3.760e-01 0.000e+00 1.689e-02 1.689e-02
N2(g) -1.73 1.883e-02 0.000e+00 8.456e-04 8.456e-04
NH3(g) -7.54 2.911e-08 0.000e+00 1.307e-09 1.307e-09
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.151e-02 2.151e-02
Ca 2.502e-03 2.502e-03
N 2.789e-03 2.789e-03
----------------------------Description of solution----------------------------
pH = 6.083 Charge balance
pe = -2.895 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 752
Density (g/cm3) = 0.99748
Activity of water = 1.000
Ionic strength = 9.965e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 7.773e-03
Total CO2 (mol/kg) = 2.054e-02
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.110272e+02
Total O = 5.555108e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 9.035e-07 8.254e-07 -6.044 -6.083 -0.039
OH- 1.346e-08 1.212e-08 -7.871 -7.916 -0.046
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000
C(-4) 9.712e-04
CH4 9.712e-04 9.734e-04 -3.013 -3.012 0.001
C(4) 2.054e-02
CO2 1.277e-02 1.280e-02 -1.894 -1.893 0.001
HCO3- 7.616e-03 6.895e-03 -2.118 -2.161 -0.043
CaHCO3+ 1.532e-04 1.387e-04 -3.815 -3.858 -0.043
CaCO3 1.035e-06 1.037e-06 -5.985 -5.984 0.001
CO3-2 5.831e-07 3.917e-07 -6.234 -6.407 -0.173
Ca 2.502e-03
Ca+2 2.348e-03 1.576e-03 -2.629 -2.802 -0.173
CaHCO3+ 1.532e-04 1.387e-04 -3.815 -3.858 -0.043
CaCO3 1.035e-06 1.037e-06 -5.985 -5.984 0.001
CaOH+ 3.511e-10 3.168e-10 -9.455 -9.499 -0.045
H(0) 5.924e-10
H2 2.962e-10 2.969e-10 -9.528 -9.527 0.001
N(-3) 2.768e-03
NH4+ 2.767e-03 2.483e-03 -2.558 -2.605 -0.047
NH3 1.710e-06 1.714e-06 -5.767 -5.766 0.001
N(0) 2.065e-05
N2 1.032e-05 1.035e-05 -4.986 -4.985 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.767 -61.814 -0.046
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.960 -84.006 -0.046
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.327 -73.326 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite -0.87 -9.21 -8.34 CaCO3
Calcite -0.73 -9.21 -8.48 CaCO3
CH4(g) -0.15 -3.01 -2.86 CH4
CO2(g) -0.42 -1.89 -1.47 CO2
H2(g) -6.38 -9.53 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.73 -4.99 -3.26 N2
NH3(g) -7.54 -5.77 1.77 NH3
O2(g) -70.43 -73.33 -2.89 O2
Reaction step 9.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
1.250e-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: 1.1000 atmospheres
Gas volume: 2.44e+00 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.20 6.377e-01 0.000e+00 6.367e-02 6.367e-02
CO2(g) -0.36 4.352e-01 0.000e+00 4.345e-02 4.345e-02
N2(g) -1.57 2.715e-02 0.000e+00 2.711e-03 2.711e-03
NH3(g) -7.50 3.187e-08 0.000e+00 3.182e-09 3.182e-09
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.396e-02 2.396e-02
Ca 2.502e-03 2.502e-03
N 3.328e-03 3.328e-03
----------------------------Description of solution----------------------------
pH = 6.048 Charge balance
pe = -2.846 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 809
Density (g/cm3) = 0.99750
Activity of water = 0.999
Ionic strength = 1.048e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.302e-03
Total CO2 (mol/kg) = 2.308e-02
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.110340e+02
Total O = 5.555897e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 9.825e-07 8.960e-07 -6.008 -6.048 -0.040
OH- 1.243e-08 1.117e-08 -7.905 -7.952 -0.047
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000
C(-4) 8.781e-04
CH4 8.781e-04 8.802e-04 -3.056 -3.055 0.001
C(4) 2.308e-02
CO2 1.478e-02 1.482e-02 -1.830 -1.829 0.001
HCO3- 8.137e-03 7.351e-03 -2.090 -2.134 -0.044
CaHCO3+ 1.616e-04 1.460e-04 -3.791 -3.836 -0.044
CaCO3 1.004e-06 1.006e-06 -5.998 -5.997 0.001
CO3-2 5.776e-07 3.847e-07 -6.238 -6.415 -0.177
Ca 2.502e-03
Ca+2 2.339e-03 1.557e-03 -2.631 -2.808 -0.177
CaHCO3+ 1.616e-04 1.460e-04 -3.791 -3.836 -0.044
CaCO3 1.004e-06 1.006e-06 -5.998 -5.997 0.001
CaOH+ 3.202e-10 2.883e-10 -9.495 -9.540 -0.046
H(0) 5.569e-10
H2 2.784e-10 2.791e-10 -9.555 -9.554 0.001
N(-3) 3.298e-03
NH4+ 3.296e-03 2.951e-03 -2.482 -2.530 -0.048
NH3 1.872e-06 1.877e-06 -5.728 -5.727 0.001
N(0) 2.977e-05
N2 1.489e-05 1.492e-05 -4.827 -4.826 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.682 -61.730 -0.047
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.848 -83.896 -0.047
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.273 -73.272 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite -0.89 -9.22 -8.34 CaCO3
Calcite -0.74 -9.22 -8.48 CaCO3
CH4(g) -0.20 -3.06 -2.86 CH4
CO2(g) -0.36 -1.83 -1.47 CO2
H2(g) -6.40 -9.55 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.57 -4.83 -3.26 N2
NH3(g) -7.50 -5.73 1.77 NH3
O2(g) -70.38 -73.27 -2.89 O2
Reaction step 10.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
2.500e-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: 1.1000 atmospheres
Gas volume: 5.29e+00 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.22 5.988e-01 0.000e+00 1.294e-01 1.294e-01
CO2(g) -0.33 4.690e-01 0.000e+00 1.013e-01 1.013e-01
N2(g) -1.49 3.216e-02 0.000e+00 6.949e-03 6.949e-03
NH3(g) -7.48 3.294e-08 0.000e+00 7.117e-09 7.117e-09
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.532e-02 2.532e-02
Ca 2.502e-03 2.502e-03
N 3.602e-03 3.602e-03
----------------------------Description of solution----------------------------
pH = 6.029 Charge balance
pe = -2.819 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 837
Density (g/cm3) = 0.99750
Activity of water = 0.999
Ionic strength = 1.074e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.570e-03
Total CO2 (mol/kg) = 2.450e-02
Temperature (deg C) = 25.000
Electrical balance (eq) = -9.496e-11
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.110473e+02
Total O = 5.556816e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.028e-06 9.364e-07 -5.988 -6.029 -0.040
OH- 1.191e-08 1.069e-08 -7.924 -7.971 -0.047
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000
C(-4) 8.246e-04
CH4 8.246e-04 8.266e-04 -3.084 -3.083 0.001
C(4) 2.450e-02
CO2 1.593e-02 1.597e-02 -1.798 -1.797 0.001
HCO3- 8.400e-03 7.581e-03 -2.076 -2.120 -0.045
CaHCO3+ 1.659e-04 1.497e-04 -3.780 -3.825 -0.045
CaCO3 9.846e-07 9.870e-07 -6.007 -6.006 0.001
CO3-2 5.724e-07 3.797e-07 -6.242 -6.421 -0.178
Ca 2.502e-03
Ca+2 2.335e-03 1.548e-03 -2.632 -2.810 -0.179
CaHCO3+ 1.659e-04 1.497e-04 -3.780 -3.825 -0.045
CaCO3 9.846e-07 9.870e-07 -6.007 -6.006 0.001
CaOH+ 3.049e-10 2.741e-10 -9.516 -9.562 -0.046
H(0) 5.380e-10
H2 2.690e-10 2.697e-10 -9.570 -9.569 0.001
N(-3) 3.566e-03
NH4+ 3.564e-03 3.187e-03 -2.448 -2.497 -0.049
NH3 1.935e-06 1.939e-06 -5.713 -5.712 0.001
N(0) 3.526e-05
N2 1.763e-05 1.767e-05 -4.754 -4.753 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.642 -61.690 -0.048
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.793 -83.841 -0.048
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.243 -73.242 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite -0.89 -9.23 -8.34 CaCO3
Calcite -0.75 -9.23 -8.48 CaCO3
CH4(g) -0.22 -3.08 -2.86 CH4
CO2(g) -0.33 -1.80 -1.47 CO2
H2(g) -6.42 -9.57 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.49 -4.75 -3.26 N2
NH3(g) -7.48 -5.71 1.77 NH3
O2(g) -70.35 -73.24 -2.89 O2
Reaction step 11.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
5.000e-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: 1.1000 atmospheres
Gas volume: 1.10e+01 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.24 5.791e-01 0.000e+00 2.609e-01 2.609e-01
CO2(g) -0.31 4.862e-01 0.000e+00 2.191e-01 2.191e-01
N2(g) -1.46 3.469e-02 0.000e+00 1.563e-02 1.563e-02
NH3(g) -7.48 3.333e-08 0.000e+00 1.502e-08 1.502e-08
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.600e-02 2.601e-02
Ca 2.501e-03 2.502e-03
N 3.730e-03 3.731e-03
----------------------------Description of solution----------------------------
pH = 6.019 Charge balance
pe = -2.806 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 851
Density (g/cm3) = 0.99751
Activity of water = 0.999
Ionic strength = 1.086e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.694e-03
Total CO2 (mol/kg) = 2.520e-02
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.076e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110737e+02
Total O = 5.558262e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.051e-06 9.573e-07 -5.978 -6.019 -0.041
OH- 1.166e-08 1.045e-08 -7.933 -7.981 -0.047
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000
C(-4) 7.973e-04
CH4 7.973e-04 7.993e-04 -3.098 -3.097 0.001
C(4) 2.520e-02
CO2 1.651e-02 1.655e-02 -1.782 -1.781 0.001
HCO3- 8.522e-03 7.687e-03 -2.069 -2.114 -0.045
CaHCO3+ 1.678e-04 1.513e-04 -3.775 -3.820 -0.045
CaCO3 9.737e-07 9.761e-07 -6.012 -6.011 0.001
CO3-2 5.689e-07 3.766e-07 -6.245 -6.424 -0.179
Ca 2.501e-03
Ca+2 2.333e-03 1.543e-03 -2.632 -2.812 -0.179
CaHCO3+ 1.678e-04 1.513e-04 -3.775 -3.820 -0.045
CaCO3 9.737e-07 9.761e-07 -6.012 -6.011 0.001
CaOH+ 2.975e-10 2.673e-10 -9.527 -9.573 -0.046
H(0) 5.287e-10
H2 2.643e-10 2.650e-10 -9.578 -9.577 0.001
N(-3) 3.691e-03
NH4+ 3.690e-03 3.297e-03 -2.433 -2.482 -0.049
NH3 1.958e-06 1.962e-06 -5.708 -5.707 0.001
N(0) 3.804e-05
N2 1.902e-05 1.907e-05 -4.721 -4.720 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.623 -61.671 -0.048
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.767 -83.815 -0.048
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.228 -73.227 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite -0.90 -9.24 -8.34 CaCO3
Calcite -0.76 -9.24 -8.48 CaCO3
CH4(g) -0.24 -3.10 -2.86 CH4
CO2(g) -0.31 -1.78 -1.47 CO2
H2(g) -6.43 -9.58 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.46 -4.72 -3.26 N2
NH3(g) -7.48 -5.71 1.77 NH3
O2(g) -70.33 -73.23 -2.89 O2
Reaction step 12.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
1.000e+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: 1.1000 atmospheres
Gas volume: 2.25e+01 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.24 5.692e-01 0.000e+00 5.241e-01 5.241e-01
CO2(g) -0.31 4.949e-01 0.000e+00 4.557e-01 4.557e-01
N2(g) -1.44 3.595e-02 0.000e+00 3.310e-02 3.310e-02
NH3(g) -7.48 3.349e-08 0.000e+00 3.083e-08 3.083e-08
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.634e-02 2.636e-02
Ca 2.500e-03 2.502e-03
N 3.791e-03 3.794e-03
----------------------------Description of solution----------------------------
pH = 6.014 Charge balance
pe = -2.799 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 857
Density (g/cm3) = 0.99751
Activity of water = 0.999
Ionic strength = 1.091e-02
Mass of water (kg) = 1.001e+00
Total alkalinity (eq/kg) = 8.752e-03
Total CO2 (mol/kg) = 2.556e-02
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 35
Total H = 1.111262e+02
Total O = 5.560955e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.063e-06 9.680e-07 -5.973 -6.014 -0.041
OH- 1.153e-08 1.034e-08 -7.938 -7.986 -0.047
H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000
C(-4) 7.837e-04
CH4 7.837e-04 7.857e-04 -3.106 -3.105 0.001
C(4) 2.556e-02
CO2 1.681e-02 1.685e-02 -1.775 -1.773 0.001
HCO3- 8.579e-03 7.737e-03 -2.067 -2.111 -0.045
CaHCO3+ 1.686e-04 1.520e-04 -3.773 -3.818 -0.045
CaCO3 9.674e-07 9.698e-07 -6.014 -6.013 0.001
CO3-2 5.667e-07 3.748e-07 -6.247 -6.426 -0.180
Ca 2.500e-03
Ca+2 2.331e-03 1.540e-03 -2.633 -2.812 -0.180
CaHCO3+ 1.686e-04 1.520e-04 -3.773 -3.818 -0.045
CaCO3 9.674e-07 9.698e-07 -6.014 -6.013 0.001
CaOH+ 2.937e-10 2.639e-10 -9.532 -9.579 -0.047
H(0) 5.241e-10
H2 2.621e-10 2.627e-10 -9.582 -9.581 0.001
N(-3) 3.752e-03
NH4+ 3.750e-03 3.350e-03 -2.426 -2.475 -0.049
NH3 1.967e-06 1.972e-06 -5.706 -5.705 0.001
N(0) 3.942e-05
N2 1.971e-05 1.976e-05 -4.705 -4.704 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.614 -61.663 -0.048
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.754 -83.802 -0.048
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.221 -73.219 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite -0.90 -9.24 -8.34 CaCO3
Calcite -0.76 -9.24 -8.48 CaCO3
CH4(g) -0.24 -3.10 -2.86 CH4
CO2(g) -0.31 -1.77 -1.47 CO2
H2(g) -6.43 -9.58 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.44 -4.70 -3.26 N2
NH3(g) -7.48 -5.71 1.77 NH3
O2(g) -70.33 -73.22 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
USE solution 1
USE reaction 1
GAS_PHASE 1 Fixed volume gas phase
fixed_volume
volume 22.5
CO2(g) 0.0
CH4(g) 0.0
N2(g) 0.0
NH3(g) 0.0
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed volume gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
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: 0.0024 atmospheres
Gas volume: 2.25e+01 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -3.24 5.712e-04 0.000e+00 5.253e-04 5.253e-04
CO2(g) -2.76 1.756e-03 0.000e+00 1.615e-03 1.615e-03
N2(g) -4.42 3.775e-05 0.000e+00 3.472e-05 3.472e-05
NH3(g) -9.17 6.759e-10 0.000e+00 6.216e-10 6.216e-10
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 4.930e-03 4.930e-03
Ca 2.502e-03 2.502e-03
N 5.596e-07 5.596e-07
----------------------------Description of solution----------------------------
pH = 8.204 Charge balance
pe = -4.921 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 443
Density (g/cm3) = 0.99737
Activity of water = 1.000
Ionic strength = 7.093e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.005e-03
Total CO2 (mol/kg) = 4.930e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 9
Total H = 1.110125e+02
Total O = 5.551863e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.754e-06 1.603e-06 -5.756 -5.795 -0.039
H+ 6.760e-09 6.246e-09 -8.170 -8.204 -0.034
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
C(-4) 7.871e-07
CH4 7.871e-07 7.884e-07 -6.104 -6.103 0.001
C(4) 4.930e-03
HCO3- 4.640e-03 4.258e-03 -2.334 -2.371 -0.037
CaHCO3+ 9.719e-05 8.918e-05 -4.012 -4.050 -0.037
CaCO3 8.803e-05 8.818e-05 -4.055 -4.055 0.001
CO2 5.969e-05 5.979e-05 -4.224 -4.223 0.001
CO3-2 4.508e-05 3.197e-05 -4.346 -4.495 -0.149
Ca 2.502e-03
Ca+2 2.317e-03 1.642e-03 -2.635 -2.785 -0.150
CaHCO3+ 9.719e-05 8.918e-05 -4.012 -4.050 -0.037
CaCO3 8.803e-05 8.818e-05 -4.055 -4.055 0.001
CaOH+ 4.766e-08 4.362e-08 -7.322 -7.360 -0.038
H(0) 3.826e-10
H2 1.913e-10 1.916e-10 -9.718 -9.718 0.001
N(-3) 5.182e-07
NH4+ 4.784e-07 4.362e-07 -6.320 -6.360 -0.040
NH3 3.974e-08 3.980e-08 -7.401 -7.400 0.001
N(0) 4.143e-08
N2 2.071e-08 2.075e-08 -7.684 -7.683 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -60.716 -60.756 -0.040
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -82.719 -82.758 -0.040
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.946 -72.945 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite 1.06 -7.28 -8.34 CaCO3
Calcite 1.20 -7.28 -8.48 CaCO3
CH4(g) -3.24 -6.10 -2.86 CH4
CO2(g) -2.76 -4.22 -1.47 CO2
H2(g) -6.57 -9.72 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.42 -7.68 -3.26 N2
NH3(g) -9.17 -7.40 1.77 NH3
O2(g) -70.05 -72.94 -2.89 O2
Reaction step 2.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed volume gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
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: 0.0034 atmospheres
Gas volume: 2.25e+01 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -2.94 1.142e-03 0.000e+00 1.051e-03 1.051e-03
CO2(g) -2.65 2.226e-03 0.000e+00 2.047e-03 2.047e-03
N2(g) -4.12 7.549e-05 0.000e+00 6.942e-05 6.942e-05
NH3(g) -8.95 1.134e-09 0.000e+00 1.043e-09 1.043e-09
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 4.973e-03 4.973e-03
Ca 2.502e-03 2.502e-03
N 1.156e-06 1.156e-06
----------------------------Description of solution----------------------------
pH = 8.106 Charge balance
pe = -4.847 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 445
Density (g/cm3) = 0.99737
Activity of water = 1.000
Ionic strength = 7.132e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.005e-03
Total CO2 (mol/kg) = 4.972e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 9
Total H = 1.110127e+02
Total O = 5.551877e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.399e-06 1.278e-06 -5.854 -5.893 -0.039
H+ 8.478e-09 7.832e-09 -8.072 -8.106 -0.034
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
C(-4) 1.574e-06
CH4 1.574e-06 1.577e-06 -5.803 -5.802 0.001
C(4) 4.972e-03
HCO3- 4.690e-03 4.303e-03 -2.329 -2.366 -0.037
CaHCO3+ 9.880e-05 9.064e-05 -4.005 -4.043 -0.037
CO2 7.565e-05 7.577e-05 -4.121 -4.120 0.001
CaCO3 7.135e-05 7.146e-05 -4.147 -4.146 0.001
CO3-2 3.636e-05 2.576e-05 -4.439 -4.589 -0.150
Ca 2.502e-03
Ca+2 2.332e-03 1.651e-03 -2.632 -2.782 -0.150
CaHCO3+ 9.880e-05 9.064e-05 -4.005 -4.043 -0.037
CaCO3 7.135e-05 7.146e-05 -4.147 -4.146 0.001
CaOH+ 3.823e-08 3.498e-08 -7.418 -7.456 -0.039
H(0) 4.288e-10
H2 2.144e-10 2.148e-10 -9.669 -9.668 0.001
N(-3) 1.074e-06
NH4+ 1.007e-06 9.178e-07 -5.997 -6.037 -0.040
NH3 6.667e-08 6.678e-08 -7.176 -7.175 0.001
N(0) 8.283e-08
N2 4.142e-08 4.148e-08 -7.383 -7.382 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -60.738 -60.778 -0.040
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -82.790 -82.830 -0.040
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.045 -73.044 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite 0.96 -7.37 -8.34 CaCO3
Calcite 1.11 -7.37 -8.48 CaCO3
CH4(g) -2.94 -5.80 -2.86 CH4
CO2(g) -2.65 -4.12 -1.47 CO2
H2(g) -6.52 -9.67 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.12 -7.38 -3.26 N2
NH3(g) -8.95 -7.18 1.77 NH3
O2(g) -70.15 -73.04 -2.89 O2
Reaction step 3.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed volume gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
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: 0.0045 atmospheres
Gas volume: 2.25e+01 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -2.77 1.713e-03 0.000e+00 1.576e-03 1.576e-03
CO2(g) -2.57 2.703e-03 0.000e+00 2.486e-03 2.486e-03
N2(g) -3.95 1.132e-04 0.000e+00 1.041e-04 1.041e-04
NH3(g) -8.82 1.503e-09 0.000e+00 1.382e-09 1.382e-09
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 5.009e-03 5.009e-03
Ca 2.502e-03 2.502e-03
N 1.822e-06 1.822e-06
----------------------------Description of solution----------------------------
pH = 8.025 Charge balance
pe = -4.777 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 447
Density (g/cm3) = 0.99737
Activity of water = 1.000
Ionic strength = 7.159e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.006e-03
Total CO2 (mol/kg) = 5.006e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.102e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 8
Total H = 1.110128e+02
Total O = 5.551889e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.160e-06 1.060e-06 -5.936 -5.975 -0.039
H+ 1.023e-08 9.445e-09 -7.990 -8.025 -0.034
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
C(-4) 2.361e-06
CH4 2.361e-06 2.365e-06 -5.627 -5.626 0.001
C(4) 5.006e-03
HCO3- 4.724e-03 4.334e-03 -2.326 -2.363 -0.037
CaHCO3+ 9.991e-05 9.166e-05 -4.000 -4.038 -0.037
CO2 9.189e-05 9.204e-05 -4.037 -4.036 0.001
CaCO3 5.983e-05 5.992e-05 -4.223 -4.222 0.001
CO3-2 3.039e-05 2.152e-05 -4.517 -4.667 -0.150
Ca 2.502e-03
Ca+2 2.342e-03 1.658e-03 -2.630 -2.781 -0.150
CaHCO3+ 9.991e-05 9.166e-05 -4.000 -4.038 -0.037
CaCO3 5.983e-05 5.992e-05 -4.223 -4.222 0.001
CaOH+ 3.183e-08 2.912e-08 -7.497 -7.536 -0.039
H(0) 4.521e-10
H2 2.260e-10 2.264e-10 -9.646 -9.645 0.001
N(-3) 1.698e-06
NH4+ 1.609e-06 1.467e-06 -5.793 -5.834 -0.040
NH3 8.836e-08 8.851e-08 -7.054 -7.053 0.001
N(0) 1.242e-07
N2 6.210e-08 6.220e-08 -7.207 -7.206 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -60.766 -60.806 -0.040
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -82.841 -82.881 -0.040
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.091 -73.090 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite 0.89 -7.45 -8.34 CaCO3
Calcite 1.03 -7.45 -8.48 CaCO3
CH4(g) -2.77 -5.63 -2.86 CH4
CO2(g) -2.57 -4.04 -1.47 CO2
H2(g) -6.50 -9.65 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.95 -7.21 -3.26 N2
NH3(g) -8.82 -7.05 1.77 NH3
O2(g) -70.20 -73.09 -2.89 O2
Reaction step 4.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed volume gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
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: 0.0056 atmospheres
Gas volume: 2.25e+01 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -2.64 2.285e-03 0.000e+00 2.101e-03 2.101e-03
CO2(g) -2.50 3.186e-03 0.000e+00 2.930e-03 2.930e-03
N2(g) -3.82 1.508e-04 0.000e+00 1.387e-04 1.387e-04
NH3(g) -8.74 1.817e-09 0.000e+00 1.671e-09 1.671e-09
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 5.040e-03 5.039e-03
Ca 2.502e-03 2.502e-03
N 2.554e-06 2.554e-06
----------------------------Description of solution----------------------------
pH = 7.956 Charge balance
pe = -4.715 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 448
Density (g/cm3) = 0.99737
Activity of water = 1.000
Ionic strength = 7.179e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.007e-03
Total CO2 (mol/kg) = 5.036e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.094e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 8
Total H = 1.110129e+02
Total O = 5.551900e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 9.896e-07 9.039e-07 -6.005 -6.044 -0.039
H+ 1.199e-08 1.107e-08 -7.921 -7.956 -0.035
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
C(-4) 3.148e-06
CH4 3.148e-06 3.154e-06 -5.502 -5.501 0.001
C(4) 5.036e-03
HCO3- 4.750e-03 4.357e-03 -2.323 -2.361 -0.038
CO2 1.083e-04 1.085e-04 -3.965 -3.965 0.001
CaHCO3+ 1.007e-04 9.240e-05 -3.997 -4.034 -0.038
CaCO3 5.144e-05 5.153e-05 -4.289 -4.288 0.001
CO3-2 2.607e-05 1.845e-05 -4.584 -4.734 -0.150
Ca 2.502e-03
Ca+2 2.350e-03 1.662e-03 -2.629 -2.779 -0.150
CaHCO3+ 1.007e-04 9.240e-05 -3.997 -4.034 -0.038
CaCO3 5.144e-05 5.153e-05 -4.289 -4.288 0.001
CaOH+ 2.723e-08 2.491e-08 -7.565 -7.604 -0.039
H(0) 4.662e-10
H2 2.331e-10 2.335e-10 -9.632 -9.632 0.001
N(-3) 2.389e-06
NH4+ 2.282e-06 2.079e-06 -5.642 -5.682 -0.040
NH3 1.068e-07 1.070e-07 -6.971 -6.971 0.001
N(0) 1.655e-07
N2 8.276e-08 8.289e-08 -7.082 -7.081 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -60.793 -60.833 -0.040
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -82.881 -82.921 -0.040
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.117 -73.117 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite 0.82 -7.51 -8.34 CaCO3
Calcite 0.97 -7.51 -8.48 CaCO3
CH4(g) -2.64 -5.50 -2.86 CH4
CO2(g) -2.50 -3.96 -1.47 CO2
H2(g) -6.48 -9.63 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.82 -7.08 -3.26 N2
NH3(g) -8.74 -6.97 1.77 NH3
O2(g) -70.22 -73.12 -2.89 O2
Reaction step 5.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed volume gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
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: 0.0100 atmospheres
Gas volume: 2.25e+01 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -2.34 4.569e-03 0.000e+00 4.202e-03 4.202e-03
CO2(g) -2.29 5.141e-03 0.000e+00 4.728e-03 4.728e-03
N2(g) -3.52 3.012e-04 0.000e+00 2.770e-04 2.770e-04
NH3(g) -8.56 2.783e-09 0.000e+00 2.559e-09 2.559e-09
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 5.141e-03 5.141e-03
Ca 2.502e-03 2.502e-03
N 6.067e-06 6.067e-06
----------------------------Description of solution----------------------------
pH = 7.753 Charge balance
pe = -4.524 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 451
Density (g/cm3) = 0.99737
Activity of water = 1.000
Ionic strength = 7.225e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.010e-03
Total CO2 (mol/kg) = 5.135e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.180e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 8
Total H = 1.110133e+02
Total O = 5.551940e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 6.208e-07 5.669e-07 -6.207 -6.246 -0.039
H+ 1.912e-08 1.766e-08 -7.718 -7.753 -0.035
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
C(-4) 6.296e-06
CH4 6.296e-06 6.307e-06 -5.201 -5.200 0.001
C(4) 5.135e-03
HCO3- 4.808e-03 4.409e-03 -2.318 -2.356 -0.038
CO2 1.748e-04 1.750e-04 -3.758 -3.757 0.001
CaHCO3+ 1.026e-04 9.408e-05 -3.989 -4.027 -0.038
CaCO3 3.285e-05 3.290e-05 -4.483 -4.483 0.001
CO3-2 1.656e-05 1.171e-05 -4.781 -4.931 -0.150
Ca 2.502e-03
Ca+2 2.367e-03 1.673e-03 -2.626 -2.777 -0.151
CaHCO3+ 1.026e-04 9.408e-05 -3.989 -4.027 -0.038
CaCO3 3.285e-05 3.290e-05 -4.483 -4.483 0.001
CaOH+ 1.719e-08 1.572e-08 -7.765 -7.804 -0.039
H(0) 4.919e-10
H2 2.459e-10 2.464e-10 -9.609 -9.608 0.001
N(-3) 5.737e-06
NH4+ 5.573e-06 5.077e-06 -5.254 -5.294 -0.040
NH3 1.636e-07 1.639e-07 -6.786 -6.785 0.001
N(0) 3.305e-07
N2 1.652e-07 1.655e-07 -6.782 -6.781 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -60.880 -60.920 -0.040
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -82.992 -83.032 -0.040
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.164 -73.163 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite 0.63 -7.71 -8.34 CaCO3
Calcite 0.77 -7.71 -8.48 CaCO3
CH4(g) -2.34 -5.20 -2.86 CH4
CO2(g) -2.29 -3.76 -1.47 CO2
H2(g) -6.46 -9.61 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.52 -6.78 -3.26 N2
NH3(g) -8.56 -6.79 1.77 NH3
O2(g) -70.27 -73.16 -2.89 O2
Reaction step 6.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed volume gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
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: 0.0188 atmospheres
Gas volume: 2.25e+01 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -2.04 9.136e-03 0.000e+00 8.402e-03 8.402e-03
CO2(g) -2.04 9.088e-03 0.000e+00 8.358e-03 8.358e-03
N2(g) -3.22 6.006e-04 0.000e+00 5.523e-04 5.523e-04
NH3(g) -8.39 4.116e-09 0.000e+00 3.786e-09 3.786e-09
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 5.311e-03 5.311e-03
Ca 2.502e-03 2.502e-03
N 1.533e-05 1.533e-05
----------------------------Description of solution----------------------------
pH = 7.510 Charge balance
pe = -4.288 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 454
Density (g/cm3) = 0.99737
Activity of water = 1.000
Ionic strength = 7.265e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.019e-03
Total CO2 (mol/kg) = 5.299e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 8
Total H = 1.110142e+02
Total O = 5.552014e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 3.548e-07 3.239e-07 -6.450 -6.490 -0.040
H+ 3.347e-08 3.090e-08 -7.475 -7.510 -0.035
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
C(-4) 1.259e-05
CH4 1.259e-05 1.261e-05 -4.900 -4.899 0.001
C(4) 5.299e-03
HCO3- 4.857e-03 4.453e-03 -2.314 -2.351 -0.038
CO2 3.089e-04 3.094e-04 -3.510 -3.509 0.001
CaHCO3+ 1.041e-04 9.544e-05 -3.983 -4.020 -0.038
CaCO3 1.904e-05 1.907e-05 -4.720 -4.720 0.001
CO3-2 9.566e-06 6.759e-06 -5.019 -5.170 -0.151
Ca 2.502e-03
Ca+2 2.379e-03 1.680e-03 -2.624 -2.775 -0.151
CaHCO3+ 1.041e-04 9.544e-05 -3.983 -4.020 -0.038
CaCO3 1.904e-05 1.907e-05 -4.720 -4.720 0.001
CaOH+ 9.866e-09 9.021e-09 -8.006 -8.045 -0.039
H(0) 5.073e-10
H2 2.536e-10 2.541e-10 -9.596 -9.595 0.001
N(-3) 1.467e-05
NH4+ 1.443e-05 1.314e-05 -4.841 -4.881 -0.041
NH3 2.420e-07 2.424e-07 -6.616 -6.615 0.001
N(0) 6.590e-07
N2 3.295e-07 3.301e-07 -6.482 -6.481 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -60.993 -61.033 -0.040
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.118 -83.158 -0.040
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.191 -73.190 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite 0.39 -7.94 -8.34 CaCO3
Calcite 0.53 -7.94 -8.48 CaCO3
CH4(g) -2.04 -4.90 -2.86 CH4
CO2(g) -2.04 -3.51 -1.47 CO2
H2(g) -6.45 -9.60 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.22 -6.48 -3.26 N2
NH3(g) -8.39 -6.62 1.77 NH3
O2(g) -70.30 -73.19 -2.89 O2
Reaction step 7.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed volume gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
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: 0.0365 atmospheres
Gas volume: 2.25e+01 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -1.74 1.827e-02 0.000e+00 1.680e-02 1.680e-02
CO2(g) -1.77 1.701e-02 0.000e+00 1.564e-02 1.564e-02
N2(g) -2.92 1.196e-03 0.000e+00 1.100e-03 1.100e-03
NH3(g) -8.23 5.955e-09 0.000e+00 5.476e-09 5.476e-09
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 5.630e-03 5.630e-03
Ca 2.502e-03 2.502e-03
N 4.035e-05 4.035e-05
----------------------------Description of solution----------------------------
pH = 7.242 Charge balance
pe = -4.023 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 458
Density (g/cm3) = 0.99738
Activity of water = 1.000
Ionic strength = 7.308e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.043e-03
Total CO2 (mol/kg) = 5.605e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.074e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 8
Total H = 1.110160e+02
Total O = 5.552158e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.915e-07 1.748e-07 -6.718 -6.757 -0.040
H+ 6.203e-08 5.726e-08 -7.207 -7.242 -0.035
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
C(-4) 2.517e-05
CH4 2.517e-05 2.522e-05 -4.599 -4.598 0.001
C(4) 5.605e-03
HCO3- 4.906e-03 4.497e-03 -2.309 -2.347 -0.038
CO2 5.780e-04 5.790e-04 -3.238 -3.237 0.001
CaHCO3+ 1.054e-04 9.659e-05 -3.977 -4.015 -0.038
CaCO3 1.040e-05 1.042e-05 -4.983 -4.982 0.001
CO3-2 5.218e-06 3.683e-06 -5.283 -5.434 -0.151
Ca 2.502e-03
Ca+2 2.386e-03 1.683e-03 -2.622 -2.774 -0.152
CaHCO3+ 1.054e-04 9.659e-05 -3.977 -4.015 -0.038
CaCO3 1.040e-05 1.042e-05 -4.983 -4.982 0.001
CaOH+ 5.337e-09 4.879e-09 -8.273 -8.312 -0.039
H(0) 5.158e-10
H2 2.579e-10 2.583e-10 -9.589 -9.588 0.001
N(-3) 3.904e-05
NH4+ 3.869e-05 3.523e-05 -4.412 -4.453 -0.041
NH3 3.501e-07 3.506e-07 -6.456 -6.455 0.001
N(0) 1.312e-06
N2 6.561e-07 6.572e-07 -6.183 -6.182 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.122 -61.162 -0.040
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.254 -83.295 -0.040
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.205 -73.204 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite 0.13 -8.21 -8.34 CaCO3
Calcite 0.27 -8.21 -8.48 CaCO3
CH4(g) -1.74 -4.60 -2.86 CH4
CO2(g) -1.77 -3.24 -1.47 CO2
H2(g) -6.44 -9.59 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.92 -6.18 -3.26 N2
NH3(g) -8.23 -6.46 1.77 NH3
O2(g) -70.31 -73.20 -2.89 O2
Reaction step 8.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed volume gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
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: 0.0718 atmospheres
Gas volume: 2.25e+01 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -1.44 3.653e-02 0.000e+00 3.359e-02 3.359e-02
CO2(g) -1.48 3.285e-02 0.000e+00 3.021e-02 3.021e-02
N2(g) -2.62 2.377e-03 0.000e+00 2.186e-03 2.186e-03
NH3(g) -8.07 8.504e-09 0.000e+00 7.820e-09 7.820e-09
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.268e-03 6.268e-03
Ca 2.502e-03 2.502e-03
N 1.082e-04 1.082e-04
----------------------------Description of solution----------------------------
pH = 6.963 Charge balance
pe = -3.746 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 466
Density (g/cm3) = 0.99738
Activity of water = 1.000
Ionic strength = 7.383e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.110e-03
Total CO2 (mol/kg) = 6.217e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 11
Total H = 1.110195e+02
Total O = 5.552443e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.180e-07 1.089e-07 -6.928 -6.963 -0.035
OH- 1.008e-07 9.192e-08 -6.997 -7.037 -0.040
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
C(-4) 5.033e-05
CH4 5.033e-05 5.042e-05 -4.298 -4.297 0.001
C(4) 6.217e-03
HCO3- 4.985e-03 4.568e-03 -2.302 -2.340 -0.038
CO2 1.117e-03 1.118e-03 -2.952 -2.951 0.001
CaHCO3+ 1.071e-04 9.809e-05 -3.970 -4.008 -0.038
CaCO3 5.553e-06 5.563e-06 -5.255 -5.255 0.001
CO3-2 2.791e-06 1.967e-06 -5.554 -5.706 -0.152
Ca 2.502e-03
Ca+2 2.389e-03 1.683e-03 -2.622 -2.774 -0.152
CaHCO3+ 1.071e-04 9.809e-05 -3.970 -4.008 -0.038
CaCO3 5.553e-06 5.563e-06 -5.255 -5.255 0.001
CaOH+ 2.807e-09 2.565e-09 -8.552 -8.591 -0.039
H(0) 5.202e-10
H2 2.601e-10 2.605e-10 -9.585 -9.584 0.001
N(-3) 1.056e-04
NH4+ 1.051e-04 9.568e-05 -3.978 -4.019 -0.041
NH3 4.999e-07 5.007e-07 -6.301 -6.300 0.001
N(0) 2.608e-06
N2 1.304e-06 1.306e-06 -5.885 -5.884 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.258 -61.298 -0.040
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.394 -83.434 -0.040
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.213 -73.212 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -1.44 -4.30 -2.86 CH4
CO2(g) -1.48 -2.95 -1.47 CO2
H2(g) -6.43 -9.58 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.62 -5.88 -3.26 N2
NH3(g) -8.07 -6.30 1.77 NH3
O2(g) -70.32 -73.21 -2.89 O2
Reaction step 9.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed volume gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
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: 0.1390 atmospheres
Gas volume: 2.25e+01 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -1.15 7.131e-02 0.000e+00 6.558e-02 6.558e-02
CO2(g) -1.20 6.304e-02 0.000e+00 5.798e-02 5.798e-02
N2(g) -2.34 4.605e-03 0.000e+00 4.235e-03 4.235e-03
NH3(g) -7.92 1.191e-08 0.000e+00 1.096e-08 1.096e-08
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.514e-03 7.514e-03
Ca 2.502e-03 2.502e-03
N 2.794e-04 2.794e-04
----------------------------Description of solution----------------------------
pH = 6.694 Charge balance
pe = -3.478 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 485
Density (g/cm3) = 0.99738
Activity of water = 1.000
Ionic strength = 7.551e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.278e-03
Total CO2 (mol/kg) = 7.416e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.074e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110264e+02
Total O = 5.552991e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 2.192e-07 2.021e-07 -6.659 -6.694 -0.035
OH- 5.433e-08 4.952e-08 -7.265 -7.305 -0.040
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
C(-4) 9.827e-05
CH4 9.827e-05 9.844e-05 -4.008 -4.007 0.001
C(4) 7.416e-03
HCO3- 5.158e-03 4.722e-03 -2.288 -2.326 -0.038
CO2 2.143e-03 2.146e-03 -2.669 -2.668 0.001
CaHCO3+ 1.103e-04 1.010e-04 -3.957 -3.996 -0.038
CaCO3 3.080e-06 3.086e-06 -5.511 -5.511 0.001
CO3-2 1.560e-06 1.096e-06 -5.807 -5.960 -0.153
Ca 2.502e-03
Ca+2 2.388e-03 1.677e-03 -2.622 -2.776 -0.154
CaHCO3+ 1.103e-04 1.010e-04 -3.957 -3.996 -0.038
CaCO3 3.080e-06 3.086e-06 -5.511 -5.511 0.001
CaOH+ 1.508e-09 1.376e-09 -8.822 -8.861 -0.040
H(0) 5.224e-10
H2 2.612e-10 2.617e-10 -9.583 -9.582 0.001
N(-3) 2.744e-04
NH4+ 2.737e-04 2.488e-04 -3.563 -3.604 -0.041
NH3 7.003e-07 7.015e-07 -6.155 -6.154 0.001
N(0) 5.053e-06
N2 2.526e-06 2.531e-06 -5.597 -5.597 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.385 -61.426 -0.041
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.523 -83.564 -0.041
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.216 -73.216 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite -0.40 -8.74 -8.34 CaCO3
Calcite -0.26 -8.74 -8.48 CaCO3
CH4(g) -1.15 -4.01 -2.86 CH4
CO2(g) -1.20 -2.67 -1.47 CO2
H2(g) -6.43 -9.58 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.34 -5.60 -3.26 N2
NH3(g) -7.92 -6.15 1.77 NH3
O2(g) -70.32 -73.22 -2.89 O2
Reaction step 10.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed volume gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
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: 0.2765 atmospheres
Gas volume: 2.25e+01 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.85 1.426e-01 0.000e+00 1.311e-01 1.311e-01
CO2(g) -0.90 1.249e-01 0.000e+00 1.148e-01 1.148e-01
N2(g) -2.04 9.123e-03 0.000e+00 8.390e-03 8.390e-03
NH3(g) -7.77 1.683e-08 0.000e+00 1.547e-08 1.547e-08
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.015e-02 1.015e-02
Ca 2.502e-03 2.502e-03
N 7.205e-04 7.206e-04
----------------------------Description of solution----------------------------
pH = 6.432 Charge balance
pe = -3.216 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 532
Density (g/cm3) = 0.99740
Activity of water = 1.000
Ionic strength = 7.974e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.714e-03
Total CO2 (mol/kg) = 9.953e-03
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.110405e+02
Total O = 5.554122e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 4.021e-07 3.702e-07 -6.396 -6.432 -0.036
OH- 2.973e-08 2.704e-08 -7.527 -7.568 -0.041
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
C(-4) 1.964e-04
CH4 1.964e-04 1.968e-04 -3.707 -3.706 0.001
C(4) 9.953e-03
HCO3- 5.589e-03 5.106e-03 -2.253 -2.292 -0.039
CO2 4.243e-03 4.251e-03 -2.372 -2.372 0.001
CaHCO3+ 1.182e-04 1.080e-04 -3.927 -3.967 -0.039
CaCO3 1.798e-06 1.802e-06 -5.745 -5.744 0.001
CO3-2 9.288e-07 6.469e-07 -6.032 -6.189 -0.157
Ca 2.502e-03
Ca+2 2.382e-03 1.658e-03 -2.623 -2.780 -0.157
CaHCO3+ 1.182e-04 1.080e-04 -3.927 -3.967 -0.039
CaCO3 1.798e-06 1.802e-06 -5.745 -5.744 0.001
CaOH+ 8.158e-10 7.431e-10 -9.088 -9.129 -0.041
H(0) 5.236e-10
H2 2.618e-10 2.623e-10 -9.582 -9.581 0.001
N(-3) 7.105e-04
NH4+ 7.095e-04 6.436e-04 -3.149 -3.191 -0.042
NH3 9.890e-07 9.908e-07 -6.005 -6.004 0.001
N(0) 1.001e-05
N2 5.004e-06 5.013e-06 -5.301 -5.300 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.500 -61.542 -0.042
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.639 -83.681 -0.042
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.219 -73.218 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite -0.63 -8.97 -8.34 CaCO3
Calcite -0.49 -8.97 -8.48 CaCO3
CH4(g) -0.85 -3.71 -2.86 CH4
CO2(g) -0.90 -2.37 -1.47 CO2
H2(g) -6.43 -9.58 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.04 -5.30 -3.26 N2
NH3(g) -7.77 -6.00 1.77 NH3
O2(g) -70.33 -73.22 -2.89 O2
Reaction step 11.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed volume gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
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: 0.5515 atmospheres
Gas volume: 2.25e+01 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.55 2.850e-01 0.000e+00 2.621e-01 2.621e-01
CO2(g) -0.60 2.484e-01 0.000e+00 2.284e-01 2.284e-01
N2(g) -1.74 1.809e-02 0.000e+00 1.663e-02 1.663e-02
NH3(g) -7.62 2.373e-08 0.000e+00 2.183e-08 2.183e-08
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.554e-02 1.555e-02
Ca 2.501e-03 2.502e-03
N 1.731e-03 1.732e-03
----------------------------Description of solution----------------------------
pH = 6.201 Charge balance
pe = -2.986 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 639
Density (g/cm3) = 0.99744
Activity of water = 1.000
Ionic strength = 8.940e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 6.713e-03
Total CO2 (mol/kg) = 1.515e-02
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
Total H = 1.110691e+02
Total O = 5.556400e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 6.859e-07 6.290e-07 -6.164 -6.201 -0.038
OH- 1.758e-08 1.591e-08 -7.755 -7.798 -0.043
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
C(-4) 3.926e-04
CH4 3.926e-04 3.934e-04 -3.406 -3.405 0.001
C(4) 1.515e-02
CO2 8.439e-03 8.457e-03 -2.074 -2.073 0.001
HCO3- 6.573e-03 5.978e-03 -2.182 -2.223 -0.041
CaHCO3+ 1.355e-04 1.233e-04 -3.868 -3.909 -0.041
CaCO3 1.208e-06 1.210e-06 -5.918 -5.917 0.001
CO3-2 6.516e-07 4.457e-07 -6.186 -6.351 -0.165
Ca 2.501e-03
Ca+2 2.364e-03 1.616e-03 -2.626 -2.792 -0.165
CaHCO3+ 1.355e-04 1.233e-04 -3.868 -3.909 -0.041
CaCO3 1.208e-06 1.210e-06 -5.918 -5.917 0.001
CaOH+ 4.702e-10 4.262e-10 -9.328 -9.370 -0.043
H(0) 5.241e-10
H2 2.620e-10 2.626e-10 -9.582 -9.581 0.001
N(-3) 1.711e-03
NH4+ 1.710e-03 1.543e-03 -2.767 -2.812 -0.045
NH3 1.395e-06 1.398e-06 -5.856 -5.855 0.001
N(0) 1.984e-05
N2 9.920e-06 9.940e-06 -5.004 -5.003 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.580 -61.624 -0.044
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.719 -83.764 -0.044
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.220 -73.219 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite -0.81 -9.14 -8.34 CaCO3
Calcite -0.66 -9.14 -8.48 CaCO3
CH4(g) -0.55 -3.41 -2.86 CH4
CO2(g) -0.60 -2.07 -1.47 CO2
H2(g) -6.43 -9.58 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.74 -5.00 -3.26 N2
NH3(g) -7.62 -5.85 1.77 NH3
O2(g) -70.33 -73.22 -2.89 O2
Reaction step 12.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed volume gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
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: 1.1013 atmospheres
Gas volume: 2.25e+01 liters
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.24 5.698e-01 0.000e+00 5.241e-01 5.241e-01
CO2(g) -0.31 4.954e-01 0.000e+00 4.556e-01 4.556e-01
N2(g) -1.44 3.599e-02 0.000e+00 3.310e-02 3.310e-02
NH3(g) -7.47 3.351e-08 0.000e+00 3.081e-08 3.081e-08
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.636e-02 2.638e-02
Ca 2.500e-03 2.502e-03
N 3.796e-03 3.799e-03
----------------------------Description of solution----------------------------
pH = 6.014 Charge balance
pe = -2.799 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 857
Density (g/cm3) = 0.99751
Activity of water = 0.999
Ionic strength = 1.092e-02
Mass of water (kg) = 1.001e+00
Total alkalinity (eq/kg) = 8.756e-03
Total CO2 (mol/kg) = 2.558e-02
Temperature (deg C) = 25.000
Electrical balance (eq) = -3.563e-11
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 11
Total H = 1.111262e+02
Total O = 5.560960e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.064e-06 9.687e-07 -5.973 -6.014 -0.041
OH- 1.152e-08 1.033e-08 -7.938 -7.986 -0.048
H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000
C(-4) 7.846e-04
CH4 7.846e-04 7.866e-04 -3.105 -3.104 0.001
C(4) 2.558e-02
CO2 1.683e-02 1.687e-02 -1.774 -1.773 0.001
HCO3- 8.584e-03 7.741e-03 -2.066 -2.111 -0.045
CaHCO3+ 1.687e-04 1.521e-04 -3.773 -3.818 -0.045
CaCO3 9.672e-07 9.696e-07 -6.014 -6.013 0.001
CO3-2 5.667e-07 3.748e-07 -6.247 -6.426 -0.180
Ca 2.500e-03
Ca+2 2.330e-03 1.540e-03 -2.633 -2.812 -0.180
CaHCO3+ 1.687e-04 1.521e-04 -3.773 -3.818 -0.045
CaCO3 9.672e-07 9.696e-07 -6.014 -6.013 0.001
CaOH+ 2.935e-10 2.637e-10 -9.532 -9.579 -0.047
H(0) 5.241e-10
H2 2.621e-10 2.627e-10 -9.582 -9.581 0.001
N(-3) 3.756e-03
NH4+ 3.754e-03 3.354e-03 -2.425 -2.474 -0.049
NH3 1.968e-06 1.973e-06 -5.706 -5.705 0.001
N(0) 3.946e-05
N2 1.973e-05 1.978e-05 -4.705 -4.704 0.001
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.615 -61.663 -0.048
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.754 -83.802 -0.048
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.221 -73.219 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Aragonite -0.90 -9.24 -8.34 CaCO3
Calcite -0.76 -9.24 -8.48 CaCO3
CH4(g) -0.24 -3.10 -2.86 CH4
CO2(g) -0.31 -1.77 -1.47 CO2
H2(g) -6.43 -9.58 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.44 -4.70 -3.26 N2
NH3(g) -7.47 -5.70 1.77 NH3
O2(g) -70.33 -73.22 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 4.
------------------------------------
-----------
End of run.
-----------
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