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iphreeqc/ex7.out
David L Parkhurst 384ebda905 Updated to latest examples. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5853 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-12-02 23:37:33 +00:00

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Input file: ../examples/ex7
Output file: ex7.out
Database file: ../database/phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 7.--Organic decomposition with fixed-pressure and
fixed-volume gas phases
SOLUTION_MASTER_SPECIES
N(-3) NH4+ 0.0 N
SOLUTION_SPECIES
NH4+ = NH3 + H+
log_k -9.252
delta_h 12.48 kcal
analytical_expression 0.6322 -0.001225 -2835.76
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
log_k 119.077
delta_h -187.055 kcal
gamma 2.5000 0.0000
PHASES
NH3(g)
NH3 = NH3
log_k 1.770
delta_h -8.170 kcal
SOLUTION 1
EQUILIBRIUM_PHASES 1
Calcite
CO2(g) -1.5
SAVE solution 1
SELECTED_OUTPUT
reset false
file ex7.sel
simulation true
state true
reaction true
si CO2(g) CH4(g) N2(g) NH3(g)
gases CO2(g) CH4(g) N2(g) NH3(g)
END
-----
TITLE
-----
Example 7.--Organic decomposition with fixed-pressure and
fixed-volume gas phases
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 7.000
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 0
Density (g/cm3) = 0.99705
Activity of water = 1.000
Ionic strength = 1.001e-007
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.082e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.082e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 0
Total H = 1.110124e+002
Total O = 5.550622e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.002e-007 1.001e-007 -6.999 -6.999 -0.000
H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000
H2O 5.551e+001 1.000e+000 1.744 0.000 0.000
H(0) 1.416e-025
H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -22.00 -25.15 -3.15 H2
H2O(g) -1.51 0.00 1.51 H2O
O2(g) -39.19 -42.08 -2.89 O2
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e+001 9.997e+000 -2.502e-003
CO2(g) -1.50 -2.97 -1.47 1.000e+001 9.996e+000 -3.568e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.071e-003 6.071e-003
Ca 2.502e-003 2.502e-003
----------------------------Description of solution----------------------------
pH = 6.971 Charge balance
pe = -0.660 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-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.004e-003
Total CO2 (mol/kg) = 6.071e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.110124e+002
Total O = 5.552086e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.159e-007 1.070e-007 -6.936 -6.971 -0.035
OH- 1.025e-007 9.358e-008 -6.989 -7.029 -0.040
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000
C(-4) 8.612e-030
CH4 8.612e-030 8.627e-030 -29.065 -29.064 0.001
C(4) 6.071e-003
HCO3- 4.883e-003 4.476e-003 -2.311 -2.349 -0.038
CO2 1.075e-003 1.077e-003 -2.969 -2.968 0.001
CaHCO3+ 1.052e-004 9.640e-005 -3.978 -4.016 -0.038
CaCO3 5.556e-006 5.565e-006 -5.255 -5.255 0.001
CO3-2 2.778e-006 1.962e-006 -5.556 -5.707 -0.151
Ca 2.502e-003
Ca+2 2.391e-003 1.688e-003 -2.621 -2.773 -0.151
CaHCO3+ 1.052e-004 9.640e-005 -3.978 -4.016 -0.038
CaCO3 5.556e-006 5.565e-006 -5.255 -5.255 0.001
CaOH+ 2.864e-009 2.619e-009 -8.543 -8.582 -0.039
H(0) 3.378e-016
H2 1.689e-016 1.692e-016 -15.772 -15.772 0.001
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -60.838 -60.837 0.001
------------------------------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) -26.20 -29.06 -2.86 CH4
CO2(g) -1.50 -2.97 -1.47 CO2
H2(g) -12.62 -15.77 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -57.94 -60.84 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
USE solution 1
GAS_PHASE 1 Fixed-pressure gas phase
fixed_pressure
pressure 1.1
CO2(g) 0.0
CH4(g) 0.0
N2(g) 0.0
H2O(g) 0.0
REACTION 1
CH2O(NH3)0.07 1.0
1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol
USER_GRAPH Example 7
-headings Fixed_Pressure: CH4 CO2 N2 H2O
-chart_title "Gas Composition as a Result of Organic Decomposition"
-axis_titles "ORGANIC MATTER REACTED, IN MILLIMOLES" "Log(PARTIAL PRESSURE, IN ATMOSPHERES)" "VOLUME, IN LITERS"
-axis_scale x_axis 1 1e3 auto auto log
-axis_scale y_axis -5.0 1.0 1 1
-connect_simulations false
-start
10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100
20 mM_OM = RXN * 1e3
30 PLOT_XY -10, -10, line_width = 0, symbol_size = 0
40 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = XCross
50 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = XCross
60 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = XCross
70 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = XCross
100 REM end of program
-end
USER_GRAPH 2 Example 7
-headings Fixed_P:...Pressure Fixed_P:...Volume
-chart_title "Total Gas Pressure and Volume as a Result of Organic Decomposition"
-axis_titles "ORGANIC MATTER REACTED, IN MILLIMOLES" "Log(PRESSURE, IN ATMOSPHERES)" "VOLUME, IN LITERS"
-axis_scale x_axis 1 1e3 auto auto log
-axis_scale y_axis -5.0 1.0 1 1
-axis_scale y2_axis 1e-3 1e5 auto auto log
-connect_simulations false
-start
10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100
20 mM_OM = RXN * 1e3
30 moles = (GAS("CH4(g)") + GAS("CO2(g)") + GAS("N2(g)") + GAS("H2O(g)"))
40 vol = moles * 0.08207 * TK / 1.1
50 PLOT_XY mM_OM, LOG10(1.1), color = Magenta, symbol = XCross
60 PLOT_XY mM_OM, vol, color = Cyan, symbol = XCross, y_axis = 2
100 REM end of program
-end
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
1.000e-003 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
----------------Fixed-pressure gas phase 1 dissolved completely----------------
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.071e-003 7.071e-003
Ca 2.502e-003 2.502e-003
N 7.000e-005 7.000e-005
----------------------------Description of solution----------------------------
pH = 6.831 Charge balance
pe = -3.723 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 458
Density (g/cm3) = 0.99739
Activity of water = 1.000
Ionic strength = 7.353e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.074e-003
Total CO2 (mol/kg) = 6.571e-003
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110146e+002
Total O = 5.552186e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.597e-007 1.474e-007 -6.797 -6.831 -0.035
OH- 7.440e-008 6.789e-008 -7.128 -7.168 -0.040
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000
C(-4) 5.001e-004
CH4 5.001e-004 5.009e-004 -3.301 -3.300 0.001
C(4) 6.571e-003
HCO3- 4.955e-003 4.541e-003 -2.305 -2.343 -0.038
CO2 1.503e-003 1.505e-003 -2.823 -2.822 0.001
CaHCO3+ 1.066e-004 9.766e-005 -3.972 -4.010 -0.038
CaCO3 4.083e-006 4.090e-006 -5.389 -5.388 0.001
CO3-2 2.048e-006 1.445e-006 -5.689 -5.840 -0.152
Ca 2.502e-003
Ca+2 2.392e-003 1.686e-003 -2.621 -2.773 -0.152
CaHCO3+ 1.066e-004 9.766e-005 -3.972 -4.010 -0.038
CaCO3 4.083e-006 4.090e-006 -5.389 -5.388 0.001
CaOH+ 2.076e-009 1.897e-009 -8.683 -8.722 -0.039
H(0) 8.575e-010
H2 4.287e-010 4.295e-010 -9.368 -9.367 0.001
N(-3) 6.986e-005
NH4+ 6.962e-005 6.338e-005 -4.157 -4.198 -0.041
NH3 2.446e-007 2.450e-007 -6.612 -6.611 0.001
N(0) 1.394e-007
N2 6.970e-008 6.981e-008 -7.157 -7.156 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -62.351 -62.391 -0.040
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -84.704 -84.744 -0.040
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -73.647 -73.646 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.28 -8.61 -8.34 CaCO3
Calcite -0.13 -8.61 -8.48 CaCO3
CH4(g) -0.44 -3.30 -2.86 CH4
CO2(g) -1.35 -2.82 -1.47 CO2
H2(g) -6.22 -9.37 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.90 -7.16 -3.26 N2
NH3(g) -8.38 -6.61 1.77 NH3
O2(g) -70.75 -73.65 -2.89 O2
Reaction step 2.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
2.000e-003 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
----------------Fixed-pressure gas phase 1 dissolved completely----------------
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.071e-003 8.071e-003
Ca 2.502e-003 2.502e-003
N 1.400e-004 1.400e-004
----------------------------Description of solution----------------------------
pH = 6.728 Charge balance
pe = -3.644 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 460
Density (g/cm3) = 0.99740
Activity of water = 1.000
Ionic strength = 7.422e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.144e-003
Total CO2 (mol/kg) = 7.071e-003
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.110169e+002
Total O = 5.552286e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 2.026e-007 1.869e-007 -6.693 -6.728 -0.035
OH- 5.871e-008 5.355e-008 -7.231 -7.271 -0.040
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000
C(-4) 1.000e-003
CH4 1.000e-003 1.002e-003 -3.000 -2.999 0.001
C(4) 7.071e-003
HCO3- 5.026e-003 4.604e-003 -2.299 -2.337 -0.038
CO2 1.932e-003 1.935e-003 -2.714 -2.713 0.001
CaHCO3+ 1.079e-004 9.886e-005 -3.967 -4.005 -0.038
CaCO3 3.261e-006 3.266e-006 -5.487 -5.486 0.001
CO3-2 1.640e-006 1.155e-006 -5.785 -5.937 -0.152
Ca 2.502e-003
Ca+2 2.391e-003 1.683e-003 -2.621 -2.774 -0.153
CaHCO3+ 1.079e-004 9.886e-005 -3.967 -4.005 -0.038
CaCO3 3.261e-006 3.266e-006 -5.487 -5.486 0.001
CaOH+ 1.635e-009 1.494e-009 -8.786 -8.826 -0.039
H(0) 9.576e-010
H2 4.788e-010 4.796e-010 -9.320 -9.319 0.001
N(-3) 1.398e-004
NH4+ 1.394e-004 1.268e-004 -3.856 -3.897 -0.041
NH3 3.860e-007 3.867e-007 -6.413 -6.413 0.001
N(0) 2.493e-007
N2 1.247e-007 1.249e-007 -6.904 -6.904 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -62.399 -62.440 -0.040
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -84.800 -84.841 -0.040
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -73.743 -73.742 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.38 -8.71 -8.34 CaCO3
Calcite -0.23 -8.71 -8.48 CaCO3
CH4(g) -0.14 -3.00 -2.86 CH4
CO2(g) -1.25 -2.71 -1.47 CO2
H2(g) -6.17 -9.32 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.64 -6.90 -3.26 N2
NH3(g) -8.18 -6.41 1.77 NH3
O2(g) -70.85 -73.74 -2.89 O2
Reaction step 3.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
3.000e-003 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres
Gas volume: 3.01e-003 liters
Molar volume: 2.22e+001 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.00 9.996e-001 0.000e+000 1.228e-004 1.228e-004
CO2(g) -1.16 6.922e-002 0.000e+000 8.507e-006 8.507e-006
H2O(g) -1.51 3.090e-002 0.000e+000 3.797e-006 3.797e-006
N2(g) -3.49 3.228e-004 0.000e+000 3.967e-008 3.967e-008
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.940e-003 8.939e-003
Ca 2.502e-003 2.502e-003
N 2.099e-004 2.099e-004
----------------------------Description of solution----------------------------
pH = 6.649 Charge balance
pe = -3.571 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 463
Density (g/cm3) = 0.99741
Activity of water = 1.000
Ionic strength = 7.491e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.214e-003
Total CO2 (mol/kg) = 7.562e-003
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.110186e+002
Total O = 5.552384e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 2.435e-007 2.246e-007 -6.614 -6.649 -0.035
OH- 4.888e-008 4.457e-008 -7.311 -7.351 -0.040
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000
C(-4) 1.377e-003
CH4 1.377e-003 1.380e-003 -2.861 -2.860 0.001
C(4) 7.562e-003
HCO3- 5.096e-003 4.667e-003 -2.293 -2.331 -0.038
CO2 2.353e-003 2.357e-003 -2.628 -2.628 0.001
CaHCO3+ 1.092e-004 1.000e-004 -3.962 -4.000 -0.038
CaCO3 2.746e-006 2.750e-006 -5.561 -5.561 0.001
CO3-2 1.386e-006 9.746e-007 -5.858 -6.011 -0.153
Ca 2.502e-003
Ca+2 2.390e-003 1.680e-003 -2.622 -2.775 -0.153
CaHCO3+ 1.092e-004 1.000e-004 -3.962 -4.000 -0.038
CaCO3 2.746e-006 2.750e-006 -5.561 -5.561 0.001
CaOH+ 1.359e-009 1.241e-009 -8.867 -8.906 -0.039
H(0) 9.875e-010
H2 4.938e-010 4.946e-010 -9.306 -9.306 0.001
N(-3) 2.096e-004
NH4+ 2.091e-004 1.902e-004 -3.680 -3.721 -0.041
NH3 4.818e-007 4.826e-007 -6.317 -6.316 0.001
N(0) 3.541e-007
N2 1.771e-007 1.774e-007 -6.752 -6.751 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -62.423 -62.463 -0.041
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -84.837 -84.878 -0.041
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -73.769 -73.769 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.45 -8.79 -8.34 CaCO3
Calcite -0.31 -8.79 -8.48 CaCO3
CH4(g) -0.00 -2.86 -2.86 CH4
CO2(g) -1.16 -2.63 -1.47 CO2
H2(g) -6.16 -9.31 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.49 -6.75 -3.26 N2
NH3(g) -8.09 -6.32 1.77 NH3
O2(g) -70.88 -73.77 -2.89 O2
Reaction step 4.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
4.000e-003 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres
Gas volume: 1.58e-002 liters
Molar volume: 2.22e+001 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.01 9.880e-001 0.000e+000 6.390e-004 6.390e-004
CO2(g) -1.09 8.060e-002 0.000e+000 5.213e-005 5.213e-005
H2O(g) -1.51 3.090e-002 0.000e+000 1.998e-005 1.998e-005
N2(g) -3.31 4.892e-004 0.000e+000 3.164e-007 3.164e-007
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.380e-003 9.379e-003
Ca 2.502e-003 2.502e-003
N 2.794e-004 2.794e-004
----------------------------Description of solution----------------------------
pH = 6.588 Charge balance
pe = -3.502 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 466
Density (g/cm3) = 0.99741
Activity of water = 1.000
Ionic strength = 7.558e-003
Mass of water (kg) = 9.999e-001
Total alkalinity (eq/kg) = 5.283e-003
Total CO2 (mol/kg) = 8.018e-003
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.110187e+002
Total O = 5.552474e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 2.799e-007 2.581e-007 -6.553 -6.588 -0.035
OH- 4.255e-008 3.879e-008 -7.371 -7.411 -0.040
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000
C(-4) 1.361e-003
CH4 1.361e-003 1.364e-003 -2.866 -2.865 0.001
C(4) 8.018e-003
HCO3- 5.165e-003 4.728e-003 -2.287 -2.325 -0.038
CO2 2.739e-003 2.744e-003 -2.562 -2.562 0.001
CaHCO3+ 1.105e-004 1.012e-004 -3.957 -3.995 -0.038
CaCO3 2.417e-006 2.421e-006 -5.617 -5.616 0.001
CO3-2 1.224e-006 8.593e-007 -5.912 -6.066 -0.153
Ca 2.502e-003
Ca+2 2.389e-003 1.677e-003 -2.622 -2.775 -0.154
CaHCO3+ 1.105e-004 1.012e-004 -3.957 -3.995 -0.038
CaCO3 2.417e-006 2.421e-006 -5.617 -5.616 0.001
CaOH+ 1.181e-009 1.078e-009 -8.928 -8.967 -0.040
H(0) 9.479e-010
H2 4.739e-010 4.748e-010 -9.324 -9.324 0.001
N(-3) 2.788e-004
NH4+ 2.783e-004 2.530e-004 -3.556 -3.597 -0.041
NH3 5.578e-007 5.588e-007 -6.254 -6.253 0.001
N(0) 5.367e-007
N2 2.684e-007 2.688e-007 -6.571 -6.571 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -62.366 -62.407 -0.041
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -84.763 -84.803 -0.041
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -73.734 -73.733 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.51 -8.84 -8.34 CaCO3
Calcite -0.36 -8.84 -8.48 CaCO3
CH4(g) -0.01 -2.87 -2.86 CH4
CO2(g) -1.09 -2.56 -1.47 CO2
H2(g) -6.17 -9.32 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.31 -6.57 -3.26 N2
NH3(g) -8.02 -6.25 1.77 NH3
O2(g) -70.84 -73.73 -2.89 O2
Reaction step 5.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
8.000e-003 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres
Gas volume: 6.99e-002 liters
Molar volume: 2.22e+001 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.02 9.453e-001 0.000e+000 2.701e-003 2.701e-003
CO2(g) -0.91 1.226e-001 0.000e+000 3.502e-004 3.502e-004
H2O(g) -1.51 3.090e-002 0.000e+000 8.828e-005 8.828e-005
N2(g) -2.89 1.290e-003 0.000e+000 3.686e-006 3.686e-006
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.102e-002 1.102e-002
Ca 2.502e-003 2.502e-003
N 5.527e-004 5.526e-004
----------------------------Description of solution----------------------------
pH = 6.428 Charge balance
pe = -3.316 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 476
Density (g/cm3) = 0.99742
Activity of water = 1.000
Ionic strength = 7.822e-003
Mass of water (kg) = 9.999e-001
Total alkalinity (eq/kg) = 5.556e-003
Total CO2 (mol/kg) = 9.718e-003
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Total H = 1.110191e+002
Total O = 5.552807e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 4.054e-007 3.734e-007 -6.392 -6.428 -0.036
OH- 2.945e-008 2.680e-008 -7.531 -7.572 -0.041
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000
C(-4) 1.302e-003
CH4 1.302e-003 1.305e-003 -2.885 -2.884 0.001
C(4) 9.718e-003
HCO3- 5.435e-003 4.968e-003 -2.265 -2.304 -0.039
CO2 4.165e-003 4.173e-003 -2.380 -2.380 0.001
CaHCO3+ 1.155e-004 1.056e-004 -3.938 -3.977 -0.039
CaCO3 1.742e-006 1.745e-006 -5.759 -5.758 0.001
CO3-2 8.931e-007 6.240e-007 -6.049 -6.205 -0.156
Ca 2.502e-003
Ca+2 2.385e-003 1.665e-003 -2.623 -2.779 -0.156
CaHCO3+ 1.155e-004 1.056e-004 -3.938 -3.977 -0.039
CaCO3 1.742e-006 1.745e-006 -5.759 -5.758 0.001
CaOH+ 8.116e-010 7.398e-010 -9.091 -9.131 -0.040
H(0) 8.441e-010
H2 4.221e-010 4.228e-010 -9.375 -9.374 0.001
N(-3) 5.512e-004
NH4+ 5.505e-004 4.997e-004 -3.259 -3.301 -0.042
NH3 7.613e-007 7.626e-007 -6.118 -6.118 0.001
N(0) 1.415e-006
N2 7.076e-007 7.089e-007 -6.150 -6.149 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -62.240 -62.281 -0.041
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -84.586 -84.628 -0.041
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -73.633 -73.633 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.65 -8.98 -8.34 CaCO3
Calcite -0.50 -8.98 -8.48 CaCO3
CH4(g) -0.02 -2.88 -2.86 CH4
CO2(g) -0.91 -2.38 -1.47 CO2
H2(g) -6.22 -9.37 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.89 -6.15 -3.26 N2
NH3(g) -7.89 -6.12 1.77 NH3
O2(g) -70.74 -73.63 -2.89 O2
Reaction step 6.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
1.600e-002 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres
Gas volume: 1.91e-001 liters
Molar volume: 2.22e+001 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.06 8.745e-001 0.000e+000 6.817e-003 6.817e-003
CO2(g) -0.72 1.911e-001 0.000e+000 1.490e-003 1.490e-003
H2O(g) -1.51 3.089e-002 0.000e+000 2.408e-004 2.408e-004
N2(g) -2.46 3.448e-003 0.000e+000 2.687e-005 2.687e-005
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.376e-002 1.376e-002
Ca 2.502e-003 2.502e-003
N 1.066e-003 1.066e-003
----------------------------Description of solution----------------------------
pH = 6.272 Charge balance
pe = -3.132 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 495
Density (g/cm3) = 0.99745
Activity of water = 1.000
Ionic strength = 8.317e-003
Mass of water (kg) = 9.999e-001
Total alkalinity (eq/kg) = 6.067e-003
Total CO2 (mol/kg) = 1.256e-002
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.110200e+002
Total O = 5.553364e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 5.813e-007 5.343e-007 -6.236 -6.272 -0.037
OH- 2.063e-008 1.873e-008 -7.685 -7.727 -0.042
H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000
C(-4) 1.205e-003
CH4 1.205e-003 1.207e-003 -2.919 -2.918 0.001
C(4) 1.256e-002
CO2 6.495e-003 6.508e-003 -2.187 -2.187 0.001
HCO3- 5.938e-003 5.416e-003 -2.226 -2.266 -0.040
CaHCO3+ 1.245e-004 1.135e-004 -3.905 -3.945 -0.040
CaCO3 1.310e-006 1.312e-006 -5.883 -5.882 0.001
CO3-2 6.870e-007 4.754e-007 -6.163 -6.323 -0.160
Ca 2.502e-003
Ca+2 2.376e-003 1.643e-003 -2.624 -2.784 -0.160
CaHCO3+ 1.245e-004 1.135e-004 -3.905 -3.945 -0.040
CaCO3 1.310e-006 1.312e-006 -5.883 -5.882 0.001
CaOH+ 5.612e-010 5.103e-010 -9.251 -9.292 -0.041
H(0) 7.407e-010
H2 3.704e-010 3.711e-010 -9.431 -9.431 0.001
N(-3) 1.063e-003
NH4+ 1.062e-003 9.610e-004 -2.974 -3.017 -0.043
NH3 1.023e-006 1.025e-006 -5.990 -5.989 0.001
N(0) 3.782e-006
N2 1.891e-006 1.895e-006 -5.723 -5.722 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -62.096 -62.138 -0.043
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -84.385 -84.428 -0.043
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -73.520 -73.519 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.77 -9.11 -8.34 CaCO3
Calcite -0.63 -9.11 -8.48 CaCO3
CH4(g) -0.06 -2.92 -2.86 CH4
CO2(g) -0.72 -2.19 -1.47 CO2
H2(g) -6.28 -9.43 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.46 -5.72 -3.26 N2
NH3(g) -7.76 -5.99 1.77 NH3
O2(g) -70.63 -73.52 -2.89 O2
Reaction step 7.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
3.200e-002 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres
Gas volume: 4.74e-001 liters
Molar volume: 2.22e+001 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.11 7.777e-001 0.000e+000 1.507e-002 1.507e-002
CO2(g) -0.55 2.823e-001 0.000e+000 5.468e-003 5.468e-003
H2O(g) -1.51 3.089e-002 0.000e+000 5.984e-004 5.984e-004
N2(g) -2.04 9.143e-003 0.000e+000 1.771e-004 1.771e-004
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.754e-002 1.754e-002
Ca 2.502e-003 2.502e-003
N 1.886e-003 1.886e-003
----------------------------Description of solution----------------------------
pH = 6.156 Charge balance
pe = -2.988 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 526
Density (g/cm3) = 0.99749
Activity of water = 1.000
Ionic strength = 9.102e-003
Mass of water (kg) = 9.999e-001
Total alkalinity (eq/kg) = 6.880e-003
Total CO2 (mol/kg) = 1.647e-002
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Total H = 1.110217e+002
Total O = 5.554133e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 7.614e-007 6.978e-007 -6.118 -6.156 -0.038
OH- 1.586e-008 1.434e-008 -7.800 -7.843 -0.044
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000
C(-4) 1.071e-003
CH4 1.071e-003 1.074e-003 -2.970 -2.969 0.001
C(4) 1.647e-002
CO2 9.589e-003 9.610e-003 -2.018 -2.017 0.001
HCO3- 6.738e-003 6.123e-003 -2.171 -2.213 -0.042
CaHCO3+ 1.384e-004 1.258e-004 -3.859 -3.900 -0.042
CaCO3 1.111e-006 1.113e-006 -5.954 -5.953 0.001
CO3-2 6.034e-007 4.115e-007 -6.219 -6.386 -0.166
Ca 2.502e-003
Ca+2 2.363e-003 1.610e-003 -2.627 -2.793 -0.167
CaHCO3+ 1.384e-004 1.258e-004 -3.859 -3.900 -0.042
CaCO3 1.111e-006 1.113e-006 -5.954 -5.953 0.001
CaOH+ 4.226e-010 3.828e-010 -9.374 -9.417 -0.043
H(0) 6.524e-010
H2 3.262e-010 3.269e-010 -9.487 -9.486 0.001
N(-3) 1.876e-003
NH4+ 1.875e-003 1.690e-003 -2.727 -2.772 -0.045
NH3 1.377e-006 1.380e-006 -5.861 -5.860 0.001
N(0) 1.003e-005
N2 5.014e-006 5.025e-006 -5.300 -5.299 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.916 -61.960 -0.044
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -84.150 -84.195 -0.044
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -73.410 -73.409 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.84 -9.18 -8.34 CaCO3
Calcite -0.70 -9.18 -8.48 CaCO3
CH4(g) -0.11 -2.97 -2.86 CH4
CO2(g) -0.55 -2.02 -1.47 CO2
H2(g) -6.34 -9.49 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.04 -5.30 -3.26 N2
NH3(g) -7.63 -5.86 1.77 NH3
O2(g) -70.52 -73.41 -2.89 O2
Reaction step 8.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
6.400e-002 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres
Gas volume: 1.14e+000 liters
Molar volume: 2.22e+001 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.17 6.815e-001 0.000e+000 3.172e-002 3.172e-002
CO2(g) -0.43 3.688e-001 0.000e+000 1.717e-002 1.717e-002
H2O(g) -1.51 3.089e-002 0.000e+000 1.438e-003 1.438e-003
N2(g) -1.73 1.876e-002 0.000e+000 8.731e-004 8.731e-004
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.118e-002 2.118e-002
Ca 2.502e-003 2.502e-003
N 2.734e-003 2.734e-003
----------------------------Description of solution----------------------------
pH = 6.089 Charge balance
pe = -2.899 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 557
Density (g/cm3) = 0.99753
Activity of water = 1.000
Ionic strength = 9.912e-003
Mass of water (kg) = 9.999e-001
Total alkalinity (eq/kg) = 7.718e-003
Total CO2 (mol/kg) = 2.024e-002
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.070e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.110241e+002
Total O = 5.554909e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 8.922e-007 8.152e-007 -6.050 -6.089 -0.039
OH- 1.363e-008 1.227e-008 -7.866 -7.911 -0.046
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000
C(-4) 9.387e-004
CH4 9.387e-004 9.408e-004 -3.027 -3.027 0.001
C(4) 2.024e-002
CO2 1.253e-002 1.256e-002 -1.902 -1.901 0.001
HCO3- 7.562e-003 6.847e-003 -2.121 -2.164 -0.043
CaHCO3+ 1.523e-004 1.379e-004 -3.817 -3.861 -0.043
CaCO3 1.042e-006 1.044e-006 -5.982 -5.981 0.001
CO3-2 5.858e-007 3.939e-007 -6.232 -6.405 -0.172
Ca 2.502e-003
Ca+2 2.349e-003 1.578e-003 -2.629 -2.802 -0.173
CaHCO3+ 1.523e-004 1.379e-004 -3.817 -3.861 -0.043
CaCO3 1.042e-006 1.044e-006 -5.982 -5.981 0.001
CaOH+ 3.559e-010 3.211e-010 -9.449 -9.493 -0.045
H(0) 5.902e-010
H2 2.951e-010 2.958e-010 -9.530 -9.529 0.001
N(-3) 2.713e-003
NH4+ 2.712e-003 2.434e-003 -2.567 -2.614 -0.047
NH3 1.698e-006 1.702e-006 -5.770 -5.769 0.001
N(0) 2.057e-005
N2 1.028e-005 1.031e-005 -4.988 -4.987 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.760 -61.807 -0.046
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.952 -83.998 -0.046
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -73.323 -73.322 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.87 -9.21 -8.34 CaCO3
Calcite -0.73 -9.21 -8.48 CaCO3
CH4(g) -0.17 -3.03 -2.86 CH4
CO2(g) -0.43 -1.90 -1.47 CO2
H2(g) -6.38 -9.53 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.73 -4.99 -3.26 N2
NH3(g) -7.54 -5.77 1.77 NH3
O2(g) -70.43 -73.32 -2.89 O2
Reaction step 9.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
1.250e-001 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres
Gas volume: 2.52e+000 liters
Molar volume: 2.22e+001 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.21 6.175e-001 0.000e+000 6.373e-002 6.373e-002
CO2(g) -0.37 4.249e-001 0.000e+000 4.385e-002 4.385e-002
H2O(g) -1.51 3.089e-002 0.000e+000 3.188e-003 3.188e-003
N2(g) -1.57 2.669e-002 0.000e+000 2.754e-003 2.754e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.350e-002 2.350e-002
Ca 2.502e-003 2.502e-003
N 3.242e-003 3.242e-003
----------------------------Description of solution----------------------------
pH = 6.054 Charge balance
pe = -2.851 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 576
Density (g/cm3) = 0.99755
Activity of water = 1.000
Ionic strength = 1.040e-002
Mass of water (kg) = 9.999e-001
Total alkalinity (eq/kg) = 8.218e-003
Total CO2 (mol/kg) = 2.265e-002
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.331e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.110274e+002
Total O = 5.555497e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 9.687e-007 8.836e-007 -6.014 -6.054 -0.040
OH- 1.260e-008 1.132e-008 -7.900 -7.946 -0.046
H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000
C(-4) 8.504e-004
CH4 8.504e-004 8.524e-004 -3.070 -3.069 0.001
C(4) 2.265e-002
CO2 1.443e-002 1.447e-002 -1.841 -1.840 0.001
HCO3- 8.053e-003 7.278e-003 -2.094 -2.138 -0.044
CaHCO3+ 1.603e-004 1.449e-004 -3.795 -3.839 -0.044
CaCO3 1.010e-006 1.012e-006 -5.996 -5.995 0.001
CO3-2 5.791e-007 3.862e-007 -6.237 -6.413 -0.176
Ca 2.502e-003
Ca+2 2.341e-003 1.560e-003 -2.631 -2.807 -0.176
CaHCO3+ 1.603e-004 1.449e-004 -3.795 -3.839 -0.044
CaCO3 1.010e-006 1.012e-006 -5.996 -5.995 0.001
CaOH+ 3.252e-010 2.929e-010 -9.488 -9.533 -0.046
H(0) 5.558e-010
H2 2.779e-010 2.785e-010 -9.556 -9.555 0.001
N(-3) 3.213e-003
NH4+ 3.211e-003 2.876e-003 -2.493 -2.541 -0.048
NH3 1.850e-006 1.855e-006 -5.733 -5.732 0.001
N(0) 2.926e-005
N2 1.463e-005 1.467e-005 -4.835 -4.834 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.679 -61.726 -0.047
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.844 -83.891 -0.047
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -73.271 -73.270 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.88 -9.22 -8.34 CaCO3
Calcite -0.74 -9.22 -8.48 CaCO3
CH4(g) -0.21 -3.07 -2.86 CH4
CO2(g) -0.37 -1.84 -1.47 CO2
H2(g) -6.41 -9.56 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.57 -4.83 -3.26 N2
NH3(g) -7.50 -5.73 1.77 NH3
O2(g) -70.38 -73.27 -2.89 O2
Reaction step 10.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
2.500e-001 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres
Gas volume: 5.45e+000 liters
Molar volume: 2.22e+001 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.24 5.809e-001 0.000e+000 1.295e-001 1.295e-001
CO2(g) -0.34 4.569e-001 0.000e+000 1.018e-001 1.018e-001
H2O(g) -1.51 3.089e-002 0.000e+000 6.884e-003 6.884e-003
N2(g) -1.50 3.141e-002 0.000e+000 7.000e-003 7.000e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.478e-002 2.478e-002
Ca 2.502e-003 2.502e-003
N 3.500e-003 3.500e-003
----------------------------Description of solution----------------------------
pH = 6.035 Charge balance
pe = -2.825 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 586
Density (g/cm3) = 0.99756
Activity of water = 0.999
Ionic strength = 1.064e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 8.470e-003
Total CO2 (mol/kg) = 2.398e-002
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.006e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.110333e+002
Total O = 5.556032e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.012e-006 9.226e-007 -5.995 -6.035 -0.040
OH- 1.208e-008 1.085e-008 -7.918 -7.965 -0.047
H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000
C(-4) 7.998e-004
CH4 7.998e-004 8.018e-004 -3.097 -3.096 0.001
C(4) 2.398e-002
CO2 1.552e-002 1.555e-002 -1.809 -1.808 0.001
HCO3- 8.301e-003 7.494e-003 -2.081 -2.125 -0.044
CaHCO3+ 1.643e-004 1.483e-004 -3.784 -3.829 -0.044
CaCO3 9.903e-007 9.927e-007 -6.004 -6.003 0.001
CO3-2 5.735e-007 3.810e-007 -6.241 -6.419 -0.178
Ca 2.502e-003
Ca+2 2.337e-003 1.551e-003 -2.631 -2.809 -0.178
CaHCO3+ 1.643e-004 1.483e-004 -3.784 -3.829 -0.044
CaCO3 9.903e-007 9.927e-007 -6.004 -6.003 0.001
CaOH+ 3.101e-010 2.789e-010 -9.509 -9.555 -0.046
H(0) 5.375e-010
H2 2.687e-010 2.694e-010 -9.571 -9.570 0.001
N(-3) 3.465e-003
NH4+ 3.464e-003 3.098e-003 -2.460 -2.509 -0.048
NH3 1.909e-006 1.914e-006 -5.719 -5.718 0.001
N(0) 3.443e-005
N2 1.722e-005 1.726e-005 -4.764 -4.763 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.640 -61.688 -0.048
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.790 -83.838 -0.048
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -73.242 -73.241 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.89 -9.23 -8.34 CaCO3
Calcite -0.75 -9.23 -8.48 CaCO3
CH4(g) -0.24 -3.10 -2.86 CH4
CO2(g) -0.34 -1.81 -1.47 CO2
H2(g) -6.42 -9.57 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.50 -4.76 -3.26 N2
NH3(g) -7.49 -5.72 1.77 NH3
O2(g) -70.35 -73.24 -2.89 O2
Reaction step 11.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
5.000e-001 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres
Gas volume: 1.14e+001 liters
Molar volume: 2.22e+001 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.25 5.622e-001 0.000e+000 2.610e-001 2.610e-001
CO2(g) -0.33 4.731e-001 0.000e+000 2.196e-001 2.196e-001
H2O(g) -1.51 3.089e-002 0.000e+000 1.434e-002 1.434e-002
N2(g) -1.47 3.380e-002 0.000e+000 1.569e-002 1.569e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.543e-002 2.543e-002
Ca 2.502e-003 2.502e-003
N 3.620e-003 3.620e-003
----------------------------Description of solution----------------------------
pH = 6.026 Charge balance
pe = -2.812 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 590
Density (g/cm3) = 0.99757
Activity of water = 0.999
Ionic strength = 1.075e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 8.587e-003
Total CO2 (mol/kg) = 2.465e-002
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.154e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.110447e+002
Total O = 5.556725e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.035e-006 9.427e-007 -5.985 -6.026 -0.040
OH- 1.183e-008 1.061e-008 -7.927 -7.974 -0.047
H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000
C(-4) 7.742e-004
CH4 7.742e-004 7.761e-004 -3.111 -3.110 0.001
C(4) 2.465e-002
CO2 1.607e-002 1.611e-002 -1.794 -1.793 0.001
HCO3- 8.417e-003 7.595e-003 -2.075 -2.119 -0.045
CaHCO3+ 1.661e-004 1.499e-004 -3.780 -3.824 -0.045
CaCO3 9.795e-007 9.819e-007 -6.009 -6.008 0.001
CO3-2 5.698e-007 3.778e-007 -6.244 -6.423 -0.178
Ca 2.502e-003
Ca+2 2.335e-003 1.547e-003 -2.632 -2.811 -0.179
CaHCO3+ 1.661e-004 1.499e-004 -3.780 -3.824 -0.045
CaCO3 9.795e-007 9.819e-007 -6.009 -6.008 0.001
CaOH+ 3.028e-010 2.722e-010 -9.519 -9.565 -0.046
H(0) 5.284e-010
H2 2.642e-010 2.649e-010 -9.578 -9.577 0.001
N(-3) 3.583e-003
NH4+ 3.581e-003 3.202e-003 -2.446 -2.495 -0.049
NH3 1.931e-006 1.935e-006 -5.714 -5.713 0.001
N(0) 3.705e-005
N2 1.853e-005 1.857e-005 -4.732 -4.731 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.622 -61.670 -0.048
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.765 -83.813 -0.048
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -73.228 -73.227 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.90 -9.23 -8.34 CaCO3
Calcite -0.75 -9.23 -8.48 CaCO3
CH4(g) -0.25 -3.11 -2.86 CH4
CO2(g) -0.33 -1.79 -1.47 CO2
H2(g) -6.43 -9.58 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.47 -4.73 -3.26 N2
NH3(g) -7.48 -5.71 1.77 NH3
O2(g) -70.33 -73.23 -2.89 O2
Reaction step 12.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 2.
1.000e+000 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres
Gas volume: 2.32e+001 liters
Molar volume: 2.22e+001 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.26 5.529e-001 0.000e+000 5.241e-001 5.241e-001
CO2(g) -0.32 4.812e-001 0.000e+000 4.562e-001 4.562e-001
H2O(g) -1.51 3.089e-002 0.000e+000 2.928e-002 2.928e-002
N2(g) -1.46 3.498e-002 0.000e+000 3.316e-002 3.316e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.574e-002 2.575e-002
Ca 2.501e-003 2.502e-003
N 3.678e-003 3.679e-003
----------------------------Description of solution----------------------------
pH = 6.021 Charge balance
pe = -2.806 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 592
Density (g/cm3) = 0.99757
Activity of water = 0.999
Ionic strength = 1.081e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 8.642e-003
Total CO2 (mol/kg) = 2.498e-002
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.110674e+002
Total O = 5.557919e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.046e-006 9.530e-007 -5.980 -6.021 -0.041
OH- 1.171e-008 1.050e-008 -7.932 -7.979 -0.047
H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000
C(-4) 7.613e-004
CH4 7.613e-004 7.632e-004 -3.118 -3.117 0.001
C(4) 2.498e-002
CO2 1.634e-002 1.638e-002 -1.787 -1.786 0.001
HCO3- 8.471e-003 7.643e-003 -2.072 -2.117 -0.045
CaHCO3+ 1.670e-004 1.506e-004 -3.777 -3.822 -0.045
CaCO3 9.737e-007 9.761e-007 -6.012 -6.011 0.001
CO3-2 5.677e-007 3.761e-007 -6.246 -6.425 -0.179
Ca 2.501e-003
Ca+2 2.333e-003 1.545e-003 -2.632 -2.811 -0.179
CaHCO3+ 1.670e-004 1.506e-004 -3.777 -3.822 -0.045
CaCO3 9.737e-007 9.761e-007 -6.012 -6.011 0.001
CaOH+ 2.991e-010 2.689e-010 -9.524 -9.570 -0.046
H(0) 5.240e-010
H2 2.620e-010 2.626e-010 -9.582 -9.581 0.001
N(-3) 3.640e-003
NH4+ 3.638e-003 3.251e-003 -2.439 -2.488 -0.049
NH3 1.939e-006 1.944e-006 -5.712 -5.711 0.001
N(0) 3.835e-005
N2 1.918e-005 1.922e-005 -4.717 -4.716 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.614 -61.662 -0.048
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.753 -83.801 -0.048
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -73.220 -73.219 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.90 -9.24 -8.34 CaCO3
Calcite -0.76 -9.24 -8.48 CaCO3
CH4(g) -0.26 -3.12 -2.86 CH4
CO2(g) -0.32 -1.79 -1.47 CO2
H2(g) -6.43 -9.58 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.46 -4.72 -3.26 N2
NH3(g) -7.48 -5.71 1.77 NH3
O2(g) -70.33 -73.22 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
USE solution 1
USE reaction 1
GAS_PHASE 1 Fixed volume gas phase
fixed_volume
volume 23.19
CO2(g) 0.0
CH4(g) 0.0
N2(g) 0.0
H2O(g) 0.0
equilibrate 1
USER_GRAPH
-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 = 10^SI("CH4(g)") + 10^SI("CO2(g)") + 10^SI("N2(g)") + 10^SI("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+001 liters
Molar volume: 3.91e+002 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -99.99 0.000e+000 0.000e+000 0.000e+000 0.000e+000
CO2(g) -1.50 3.162e-002 2.997e-002 2.997e-002 0.000e+000
H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 0.000e+000
N2(g) -99.99 0.000e+000 0.000e+000 0.000e+000 0.000e+000
-----------------------------------------
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. Irreversible reaction defined in simulation 3.
1.000e-003 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.06 atmospheres
Gas volume: 2.32e+001 liters
Molar volume: 3.85e+002 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -3.26 5.533e-004 0.000e+000 5.245e-004 5.245e-004
CO2(g) -1.49 3.210e-002 2.997e-002 3.043e-002 4.556e-004
H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -1.127e-008
N2(g) -4.45 3.548e-005 0.000e+000 3.363e-005 3.363e-005
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.091e-003 6.090e-003
Ca 2.502e-003 2.502e-003
N 2.734e-006 2.733e-006
----------------------------Description of solution----------------------------
pH = 6.964 Charge balance
pe = -3.521 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 455
Density (g/cm3) = 0.99737
Activity of water = 1.000
Ionic strength = 7.285e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.007e-003
Total CO2 (mol/kg) = 6.090e-003
Temperature (deg C) = 25.00
Pressure (atm) = 0.06
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
Total H = 1.110125e+002
Total O = 5.552095e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.176e-007 1.085e-007 -6.930 -6.964 -0.035
OH- 1.010e-007 9.223e-008 -6.996 -7.035 -0.040
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000
C(-4) 7.625e-007
CH4 7.625e-007 7.638e-007 -6.118 -6.117 0.001
C(4) 6.090e-003
HCO3- 4.885e-003 4.479e-003 -2.311 -2.349 -0.038
CO2 1.091e-003 1.093e-003 -2.962 -2.961 0.001
CaHCO3+ 1.052e-004 9.645e-005 -3.978 -4.016 -0.038
CaCO3 5.478e-006 5.488e-006 -5.261 -5.261 0.001
CO3-2 2.740e-006 1.935e-006 -5.562 -5.713 -0.151
Ca 2.502e-003
Ca+2 2.391e-003 1.688e-003 -2.621 -2.773 -0.151
CaHCO3+ 1.052e-004 9.645e-005 -3.978 -4.016 -0.038
CaCO3 5.478e-006 5.488e-006 -5.261 -5.261 0.001
CaOH+ 2.823e-009 2.581e-009 -8.549 -8.588 -0.039
H(0) 1.836e-010
H2 9.178e-011 9.194e-011 -10.037 -10.037 0.001
N(-3) 2.695e-006
NH4+ 2.682e-006 2.442e-006 -5.572 -5.612 -0.041
NH3 1.280e-008 1.282e-008 -7.893 -7.892 0.001
N(0) 3.893e-008
N2 1.947e-008 1.950e-008 -7.711 -7.710 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.491 -61.531 -0.040
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.174 -83.214 -0.040
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -72.308 -72.307 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.15 -8.49 -8.34 CaCO3
Calcite -0.01 -8.49 -8.48 CaCO3
CH4(g) -3.26 -6.12 -2.86 CH4
CO2(g) -1.49 -2.96 -1.47 CO2
H2(g) -6.89 -10.04 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.45 -7.71 -3.26 N2
NH3(g) -9.66 -7.89 1.77 NH3
O2(g) -69.41 -72.31 -2.89 O2
Reaction step 2.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
2.000e-003 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.06 atmospheres
Gas volume: 2.32e+001 liters
Molar volume: 3.78e+002 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -2.96 1.107e-003 0.000e+000 1.049e-003 1.049e-003
CO2(g) -1.49 3.258e-002 2.997e-002 3.088e-002 9.115e-004
H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -2.215e-008
N2(g) -4.15 7.118e-005 0.000e+000 6.746e-005 6.746e-005
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.110e-003 6.110e-003
Ca 2.502e-003 2.502e-003
N 5.071e-006 5.071e-006
----------------------------Description of solution----------------------------
pH = 6.958 Charge balance
pe = -3.552 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 455
Density (g/cm3) = 0.99737
Activity of water = 1.000
Ionic strength = 7.288e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.009e-003
Total CO2 (mol/kg) = 6.109e-003
Temperature (deg C) = 25.00
Pressure (atm) = 0.06
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
Total H = 1.110127e+002
Total O = 5.552104e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.193e-007 1.101e-007 -6.923 -6.958 -0.035
OH- 9.959e-008 9.091e-008 -7.002 -7.041 -0.040
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000
C(-4) 1.525e-006
CH4 1.525e-006 1.528e-006 -5.817 -5.816 0.001
C(4) 6.109e-003
HCO3- 4.888e-003 4.481e-003 -2.311 -2.349 -0.038
CO2 1.107e-003 1.109e-003 -2.956 -2.955 0.001
CaHCO3+ 1.053e-004 9.649e-005 -3.978 -4.016 -0.038
CaCO3 5.403e-006 5.412e-006 -5.267 -5.267 0.001
CO3-2 2.702e-006 1.909e-006 -5.568 -5.719 -0.151
Ca 2.502e-003
Ca+2 2.391e-003 1.688e-003 -2.621 -2.773 -0.151
CaHCO3+ 1.053e-004 9.649e-005 -3.978 -4.016 -0.038
CaCO3 5.403e-006 5.412e-006 -5.267 -5.267 0.001
CaOH+ 2.782e-009 2.544e-009 -8.556 -8.595 -0.039
H(0) 2.175e-010
H2 1.087e-010 1.089e-010 -9.964 -9.963 0.001
N(-3) 4.993e-006
NH4+ 4.970e-006 4.526e-006 -5.304 -5.344 -0.041
NH3 2.339e-008 2.342e-008 -7.631 -7.630 0.001
N(0) 7.810e-008
N2 3.905e-008 3.911e-008 -7.408 -7.408 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.456 -61.496 -0.040
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.214 -83.254 -0.040
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -72.455 -72.454 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.16 -8.49 -8.34 CaCO3
Calcite -0.01 -8.49 -8.48 CaCO3
CH4(g) -2.96 -5.82 -2.86 CH4
CO2(g) -1.49 -2.95 -1.47 CO2
H2(g) -6.81 -9.96 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.15 -7.41 -3.26 N2
NH3(g) -9.40 -7.63 1.77 NH3
O2(g) -69.56 -72.45 -2.89 O2
Reaction step 3.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
3.000e-003 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.07 atmospheres
Gas volume: 2.32e+001 liters
Molar volume: 3.72e+002 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -2.78 1.660e-003 0.000e+000 1.574e-003 1.574e-003
CO2(g) -1.48 3.307e-002 2.997e-002 3.134e-002 1.367e-003
H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -3.293e-008
N2(g) -3.97 1.069e-004 0.000e+000 1.013e-004 1.013e-004
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.130e-003 6.129e-003
Ca 2.502e-003 2.502e-003
N 7.304e-006 7.304e-006
----------------------------Description of solution----------------------------
pH = 6.952 Charge balance
pe = -3.567 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 455
Density (g/cm3) = 0.99737
Activity of water = 1.000
Ionic strength = 7.290e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.011e-003
Total CO2 (mol/kg) = 6.127e-003
Temperature (deg C) = 25.00
Pressure (atm) = 0.06
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
Total H = 1.110128e+002
Total O = 5.552113e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.210e-007 1.117e-007 -6.917 -6.952 -0.035
OH- 9.819e-008 8.963e-008 -7.008 -7.048 -0.040
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000
C(-4) 2.288e-006
CH4 2.288e-006 2.292e-006 -5.641 -5.640 0.001
C(4) 6.127e-003
HCO3- 4.890e-003 4.483e-003 -2.311 -2.348 -0.038
CO2 1.124e-003 1.126e-003 -2.949 -2.949 0.001
CaHCO3+ 1.053e-004 9.653e-005 -3.978 -4.015 -0.038
CaCO3 5.329e-006 5.338e-006 -5.273 -5.273 0.001
CO3-2 2.666e-006 1.883e-006 -5.574 -5.725 -0.151
Ca 2.502e-003
Ca+2 2.392e-003 1.688e-003 -2.621 -2.773 -0.151
CaHCO3+ 1.053e-004 9.653e-005 -3.978 -4.015 -0.038
CaCO3 5.329e-006 5.338e-006 -5.273 -5.273 0.001
CaOH+ 2.743e-009 2.508e-009 -8.562 -8.601 -0.039
H(0) 2.398e-010
H2 1.199e-010 1.201e-010 -9.921 -9.920 0.001
N(-3) 7.187e-006
NH4+ 7.153e-006 6.514e-006 -5.145 -5.186 -0.041
NH3 3.319e-008 3.324e-008 -7.479 -7.478 0.001
N(0) 1.173e-007
N2 5.866e-008 5.876e-008 -7.232 -7.231 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.438 -61.478 -0.040
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.237 -83.278 -0.040
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -72.540 -72.539 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.16 -8.50 -8.34 CaCO3
Calcite -0.02 -8.50 -8.48 CaCO3
CH4(g) -2.78 -5.64 -2.86 CH4
CO2(g) -1.48 -2.95 -1.47 CO2
H2(g) -6.77 -9.92 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.97 -7.23 -3.26 N2
NH3(g) -9.25 -7.48 1.77 NH3
O2(g) -69.65 -72.54 -2.89 O2
Reaction step 4.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
4.000e-003 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.07 atmospheres
Gas volume: 2.32e+001 liters
Molar volume: 3.66e+002 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -2.65 2.214e-003 0.000e+000 2.098e-003 2.098e-003
CO2(g) -1.47 3.355e-002 2.997e-002 3.180e-002 1.823e-003
H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -4.365e-008
N2(g) -3.85 1.427e-004 0.000e+000 1.353e-004 1.353e-004
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.149e-003 6.149e-003
Ca 2.502e-003 2.502e-003
N 9.484e-006 9.483e-006
----------------------------Description of solution----------------------------
pH = 6.946 Charge balance
pe = -3.576 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 455
Density (g/cm3) = 0.99737
Activity of water = 1.000
Ionic strength = 7.292e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.014e-003
Total CO2 (mol/kg) = 6.146e-003
Temperature (deg C) = 25.00
Pressure (atm) = 0.06
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
Total H = 1.110129e+002
Total O = 5.552121e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.227e-007 1.132e-007 -6.911 -6.946 -0.035
OH- 9.683e-008 8.839e-008 -7.014 -7.054 -0.040
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000
C(-4) 3.051e-006
CH4 3.051e-006 3.056e-006 -5.516 -5.515 0.001
C(4) 6.146e-003
HCO3- 4.892e-003 4.485e-003 -2.310 -2.348 -0.038
CO2 1.140e-003 1.142e-003 -2.943 -2.942 0.001
CaHCO3+ 1.053e-004 9.657e-005 -3.977 -4.015 -0.038
CaCO3 5.257e-006 5.266e-006 -5.279 -5.279 0.001
CO3-2 2.630e-006 1.857e-006 -5.580 -5.731 -0.151
Ca 2.502e-003
Ca+2 2.392e-003 1.688e-003 -2.621 -2.773 -0.151
CaHCO3+ 1.053e-004 9.657e-005 -3.977 -4.015 -0.038
CaCO3 5.257e-006 5.266e-006 -5.279 -5.279 0.001
CaOH+ 2.705e-009 2.473e-009 -8.568 -8.607 -0.039
H(0) 2.568e-010
H2 1.284e-010 1.286e-010 -9.891 -9.891 0.001
N(-3) 9.327e-006
NH4+ 9.285e-006 8.455e-006 -5.032 -5.073 -0.041
NH3 4.248e-008 4.255e-008 -7.372 -7.371 0.001
N(0) 1.566e-007
N2 7.829e-008 7.842e-008 -7.106 -7.106 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.426 -61.466 -0.040
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.255 -83.295 -0.040
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -72.599 -72.599 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.17 -8.50 -8.34 CaCO3
Calcite -0.02 -8.50 -8.48 CaCO3
CH4(g) -2.65 -5.51 -2.86 CH4
CO2(g) -1.47 -2.94 -1.47 CO2
H2(g) -6.74 -9.89 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.85 -7.11 -3.26 N2
NH3(g) -9.14 -7.37 1.77 NH3
O2(g) -69.71 -72.60 -2.89 O2
Reaction step 5.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
8.000e-003 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.07 atmospheres
Gas volume: 2.32e+001 liters
Molar volume: 3.44e+002 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -2.35 4.428e-003 0.000e+000 4.197e-003 4.197e-003
CO2(g) -1.45 3.547e-002 2.997e-002 3.362e-002 3.647e-003
H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -8.633e-008
N2(g) -3.54 2.859e-004 0.000e+000 2.710e-004 2.710e-004
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.226e-003 6.226e-003
Ca 2.502e-003 2.502e-003
N 1.801e-005 1.801e-005
----------------------------Description of solution----------------------------
pH = 6.923 Charge balance
pe = -3.587 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 456
Density (g/cm3) = 0.99738
Activity of water = 1.000
Ionic strength = 7.301e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.022e-003
Total CO2 (mol/kg) = 6.220e-003
Temperature (deg C) = 25.00
Pressure (atm) = 0.06
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
Total H = 1.110133e+002
Total O = 5.552157e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.295e-007 1.195e-007 -6.888 -6.923 -0.035
OH- 9.174e-008 8.374e-008 -7.037 -7.077 -0.040
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000
C(-4) 6.102e-006
CH4 6.102e-006 6.113e-006 -5.214 -5.214 0.001
C(4) 6.220e-003
HCO3- 4.901e-003 4.493e-003 -2.310 -2.347 -0.038
CO2 1.206e-003 1.208e-003 -2.919 -2.918 0.001
CaHCO3+ 1.055e-004 9.673e-005 -3.977 -4.014 -0.038
CaCO3 4.989e-006 4.997e-006 -5.302 -5.301 0.001
CO3-2 2.497e-006 1.763e-006 -5.603 -5.754 -0.151
Ca 2.502e-003
Ca+2 2.392e-003 1.687e-003 -2.621 -2.773 -0.151
CaHCO3+ 1.055e-004 9.673e-005 -3.977 -4.014 -0.038
CaCO3 4.989e-006 4.997e-006 -5.302 -5.301 0.001
CaOH+ 2.563e-009 2.343e-009 -8.591 -8.630 -0.039
H(0) 3.011e-010
H2 1.506e-010 1.508e-010 -9.822 -9.822 0.001
N(-3) 1.769e-005
NH4+ 1.762e-005 1.604e-005 -4.754 -4.795 -0.041
NH3 7.636e-008 7.649e-008 -7.117 -7.116 0.001
N(0) 3.137e-007
N2 1.569e-007 1.571e-007 -6.805 -6.804 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.402 -61.442 -0.040
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.301 -83.341 -0.040
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -72.738 -72.737 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.19 -8.53 -8.34 CaCO3
Calcite -0.05 -8.53 -8.48 CaCO3
CH4(g) -2.35 -5.21 -2.86 CH4
CO2(g) -1.45 -2.92 -1.47 CO2
H2(g) -6.67 -9.82 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.54 -6.80 -3.26 N2
NH3(g) -8.89 -7.12 1.77 NH3
O2(g) -69.84 -72.74 -2.89 O2
Reaction step 6.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
1.600e-002 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.08 atmospheres
Gas volume: 2.32e+001 liters
Molar volume: 3.07e+002 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -2.05 8.857e-003 0.000e+000 8.395e-003 8.395e-003
CO2(g) -1.41 3.932e-002 2.997e-002 3.727e-002 7.295e-003
H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -1.717e-007
N2(g) -3.24 5.723e-004 0.000e+000 5.424e-004 5.424e-004
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.380e-003 6.380e-003
Ca 2.502e-003 2.502e-003
N 3.512e-005 3.512e-005
----------------------------Description of solution----------------------------
pH = 6.879 Charge balance
pe = -3.576 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 456
Density (g/cm3) = 0.99738
Activity of water = 1.000
Ionic strength = 7.318e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.039e-003
Total CO2 (mol/kg) = 6.368e-003
Temperature (deg C) = 25.00
Pressure (atm) = 0.08
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
Total H = 1.110142e+002
Total O = 5.552227e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.430e-007 1.320e-007 -6.845 -6.879 -0.035
OH- 8.306e-008 7.581e-008 -7.081 -7.120 -0.040
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000
C(-4) 1.221e-005
CH4 1.221e-005 1.223e-005 -4.913 -4.913 0.001
C(4) 6.368e-003
HCO3- 4.919e-003 4.509e-003 -2.308 -2.346 -0.038
CO2 1.336e-003 1.339e-003 -2.874 -2.873 0.001
CaHCO3+ 1.059e-004 9.704e-005 -3.975 -4.013 -0.038
CaCO3 4.531e-006 4.539e-006 -5.344 -5.343 0.001
CO3-2 2.269e-006 1.602e-006 -5.644 -5.795 -0.151
Ca 2.502e-003
Ca+2 2.392e-003 1.687e-003 -2.621 -2.773 -0.152
CaHCO3+ 1.059e-004 9.704e-005 -3.975 -4.013 -0.038
CaCO3 4.531e-006 4.539e-006 -5.344 -5.343 0.001
CaOH+ 2.319e-009 2.120e-009 -8.635 -8.674 -0.039
H(0) 3.490e-010
H2 1.745e-010 1.748e-010 -9.758 -9.757 0.001
N(-3) 3.449e-005
NH4+ 3.436e-005 3.128e-005 -4.464 -4.505 -0.041
NH3 1.348e-007 1.350e-007 -6.870 -6.870 0.001
N(0) 6.279e-007
N2 3.140e-007 3.145e-007 -6.503 -6.502 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.391 -61.431 -0.040
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.353 -83.393 -0.040
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -72.866 -72.865 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.23 -8.57 -8.34 CaCO3
Calcite -0.09 -8.57 -8.48 CaCO3
CH4(g) -2.05 -4.91 -2.86 CH4
CO2(g) -1.41 -2.87 -1.47 CO2
H2(g) -6.61 -9.76 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -3.24 -6.50 -3.26 N2
NH3(g) -8.64 -6.87 1.77 NH3
O2(g) -69.97 -72.87 -2.89 O2
Reaction step 7.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
3.200e-002 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.10 atmospheres
Gas volume: 2.32e+001 liters
Molar volume: 2.53e+002 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -1.75 1.771e-002 0.000e+000 1.679e-002 1.679e-002
CO2(g) -1.33 4.702e-002 2.997e-002 4.456e-002 1.459e-002
H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -3.441e-007
N2(g) -2.94 1.144e-003 0.000e+000 1.084e-003 1.084e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.691e-003 6.691e-003
Ca 2.502e-003 2.502e-003
N 7.143e-005 7.143e-005
----------------------------Description of solution----------------------------
pH = 6.805 Charge balance
pe = -3.529 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 458
Density (g/cm3) = 0.99738
Activity of water = 1.000
Ionic strength = 7.354e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.074e-003
Total CO2 (mol/kg) = 6.666e-003
Temperature (deg C) = 25.00
Pressure (atm) = 0.10
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
Total H = 1.110160e+002
Total O = 5.552368e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.698e-007 1.567e-007 -6.770 -6.805 -0.035
OH- 6.999e-008 6.386e-008 -7.155 -7.195 -0.040
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000
C(-4) 2.441e-005
CH4 2.441e-005 2.445e-005 -4.612 -4.612 0.001
C(4) 6.666e-003
HCO3- 4.956e-003 4.542e-003 -2.305 -2.343 -0.038
CO2 1.598e-003 1.601e-003 -2.796 -2.796 0.001
CaHCO3+ 1.066e-004 9.768e-005 -3.972 -4.010 -0.038
CaCO3 3.842e-006 3.848e-006 -5.415 -5.415 0.001
CO3-2 1.927e-006 1.359e-006 -5.715 -5.867 -0.152
Ca 2.502e-003
Ca+2 2.392e-003 1.686e-003 -2.621 -2.773 -0.152
CaHCO3+ 1.066e-004 9.768e-005 -3.972 -4.010 -0.038
CaCO3 3.842e-006 3.848e-006 -5.415 -5.415 0.001
CaOH+ 1.953e-009 1.785e-009 -8.709 -8.748 -0.039
H(0) 3.969e-010
H2 1.985e-010 1.988e-010 -9.702 -9.702 0.001
N(-3) 7.017e-005
NH4+ 6.994e-005 6.367e-005 -4.155 -4.196 -0.041
NH3 2.311e-007 2.315e-007 -6.636 -6.635 0.001
N(0) 1.255e-006
N2 6.276e-007 6.286e-007 -6.202 -6.202 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.398 -61.439 -0.040
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.417 -83.457 -0.040
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -72.978 -72.977 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.30 -8.64 -8.34 CaCO3
Calcite -0.16 -8.64 -8.48 CaCO3
CH4(g) -1.75 -4.61 -2.86 CH4
CO2(g) -1.33 -2.80 -1.47 CO2
H2(g) -6.55 -9.70 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.94 -6.20 -3.26 N2
NH3(g) -8.41 -6.64 1.77 NH3
O2(g) -70.08 -72.98 -2.89 O2
Reaction step 8.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
6.400e-002 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.13 atmospheres
Gas volume: 2.32e+001 liters
Molar volume: 1.87e+002 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -1.45 3.542e-002 0.000e+000 3.357e-002 3.357e-002
CO2(g) -1.20 6.240e-002 2.997e-002 5.915e-002 2.918e-002
H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -6.976e-007
N2(g) -2.64 2.282e-003 0.000e+000 2.163e-003 2.163e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.320e-003 7.320e-003
Ca 2.502e-003 2.502e-003
N 1.535e-004 1.535e-004
----------------------------Description of solution----------------------------
pH = 6.689 Charge balance
pe = -3.435 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 461
Density (g/cm3) = 0.99738
Activity of water = 1.000
Ionic strength = 7.433e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.155e-003
Total CO2 (mol/kg) = 7.271e-003
Temperature (deg C) = 25.00
Pressure (atm) = 0.13
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 11
Total H = 1.110196e+002
Total O = 5.552651e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 2.219e-007 2.047e-007 -6.654 -6.689 -0.035
OH- 5.360e-008 4.889e-008 -7.271 -7.311 -0.040
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000
C(-4) 4.881e-005
CH4 4.881e-005 4.890e-005 -4.311 -4.311 0.001
C(4) 7.271e-003
HCO3- 5.038e-003 4.615e-003 -2.298 -2.336 -0.038
CO2 2.121e-003 2.125e-003 -2.673 -2.673 0.001
CaHCO3+ 1.081e-004 9.905e-005 -3.966 -4.004 -0.038
CaCO3 2.982e-006 2.987e-006 -5.525 -5.525 0.001
CO3-2 1.501e-006 1.057e-006 -5.824 -5.976 -0.152
Ca 2.502e-003
Ca+2 2.391e-003 1.682e-003 -2.621 -2.774 -0.153
CaHCO3+ 1.081e-004 9.905e-005 -3.966 -4.004 -0.038
CaCO3 2.982e-006 2.987e-006 -5.525 -5.525 0.001
CaOH+ 1.493e-009 1.364e-009 -8.826 -8.865 -0.039
H(0) 4.397e-010
H2 2.199e-010 2.202e-010 -9.658 -9.657 0.001
N(-3) 1.509e-004
NH4+ 1.506e-004 1.370e-004 -3.822 -3.863 -0.041
NH3 3.807e-007 3.813e-007 -6.419 -6.419 0.001
N(0) 2.504e-006
N2 1.252e-006 1.254e-006 -5.902 -5.902 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.431 -61.471 -0.040
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.494 -83.534 -0.040
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -73.067 -73.066 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.41 -8.75 -8.34 CaCO3
Calcite -0.27 -8.75 -8.48 CaCO3
CH4(g) -1.45 -4.31 -2.86 CH4
CO2(g) -1.20 -2.67 -1.47 CO2
H2(g) -6.51 -9.66 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.64 -5.90 -3.26 N2
NH3(g) -8.19 -6.42 1.77 NH3
O2(g) -70.17 -73.07 -2.89 O2
Reaction step 9.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
1.250e-001 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.20 atmospheres
Gas volume: 2.32e+001 liters
Molar volume: 1.25e+002 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -1.16 6.917e-002 0.000e+000 6.556e-002 6.556e-002
CO2(g) -1.04 9.172e-002 2.997e-002 8.694e-002 5.696e-002
H2O(g) -1.51 3.090e-002 2.929e-002 2.929e-002 -1.398e-006
N2(g) -2.35 4.438e-003 0.000e+000 4.206e-003 4.206e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.545e-003 8.546e-003
Ca 2.502e-003 2.502e-003
N 3.375e-004 3.375e-004
----------------------------Description of solution----------------------------
pH = 6.536 Charge balance
pe = -3.298 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 468
Density (g/cm3) = 0.99739
Activity of water = 1.000
Ionic strength = 7.610e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.336e-003
Total CO2 (mol/kg) = 8.450e-003
Temperature (deg C) = 25.00
Pressure (atm) = 0.20
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.110264e+002
Total O = 5.553193e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 3.154e-007 2.908e-007 -6.501 -6.536 -0.035
OH- 3.778e-008 3.442e-008 -7.423 -7.463 -0.040
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000
C(-4) 9.531e-005
CH4 9.531e-005 9.548e-005 -4.021 -4.020 0.001
C(4) 8.450e-003
HCO3- 5.218e-003 4.776e-003 -2.282 -2.321 -0.038
CO2 3.117e-003 3.123e-003 -2.506 -2.505 0.001
CaHCO3+ 1.115e-004 1.020e-004 -3.953 -3.991 -0.038
CaCO3 2.163e-006 2.167e-006 -5.665 -5.664 0.001
CO3-2 1.098e-006 7.703e-007 -5.959 -6.113 -0.154
Ca 2.502e-003
Ca+2 2.388e-003 1.674e-003 -2.622 -2.776 -0.154
CaHCO3+ 1.115e-004 1.020e-004 -3.953 -3.991 -0.038
CaCO3 2.163e-006 2.167e-006 -5.665 -5.664 0.001
CaOH+ 1.047e-009 9.555e-010 -8.980 -9.020 -0.040
H(0) 4.721e-010
H2 2.360e-010 2.364e-010 -9.627 -9.626 0.001
N(-3) 3.326e-004
NH4+ 3.320e-004 3.018e-004 -3.479 -3.520 -0.041
NH3 5.905e-007 5.915e-007 -6.229 -6.228 0.001
N(0) 4.869e-006
N2 2.434e-006 2.439e-006 -5.614 -5.613 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.485 -61.526 -0.041
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.579 -83.620 -0.041
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -73.128 -73.128 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.55 -8.89 -8.34 CaCO3
Calcite -0.41 -8.89 -8.48 CaCO3
CH4(g) -1.16 -4.02 -2.86 CH4
CO2(g) -1.04 -2.51 -1.47 CO2
H2(g) -6.48 -9.63 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.35 -5.61 -3.26 N2
NH3(g) -8.00 -6.23 1.77 NH3
O2(g) -70.24 -73.13 -2.89 O2
Reaction step 10.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
2.500e-001 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.33 atmospheres
Gas volume: 2.32e+001 liters
Molar volume: 7.42e+001 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.86 1.383e-001 0.000e+000 1.311e-001 1.311e-001
CO2(g) -0.82 1.518e-001 2.997e-002 1.438e-001 1.139e-001
H2O(g) -1.51 3.090e-002 2.929e-002 2.928e-002 -2.896e-006
N2(g) -2.05 8.819e-003 0.000e+000 8.359e-003 8.359e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.112e-002 1.112e-002
Ca 2.502e-003 2.502e-003
N 7.817e-004 7.819e-004
----------------------------Description of solution----------------------------
pH = 6.351 Charge balance
pe = -3.124 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 484
Density (g/cm3) = 0.99742
Activity of water = 1.000
Ionic strength = 8.034e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.775e-003
Total CO2 (mol/kg) = 1.093e-002
Temperature (deg C) = 25.00
Pressure (atm) = 0.33
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.110406e+002
Total O = 5.554313e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 4.837e-007 4.451e-007 -6.315 -6.351 -0.036
OH- 2.473e-008 2.248e-008 -7.607 -7.648 -0.041
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000
C(-4) 1.905e-004
CH4 1.905e-004 1.909e-004 -3.720 -3.719 0.001
C(4) 1.093e-002
HCO3- 5.651e-003 5.161e-003 -2.248 -2.287 -0.039
CO2 5.157e-003 5.167e-003 -2.288 -2.287 0.001
CaHCO3+ 1.193e-004 1.090e-004 -3.923 -3.963 -0.039
CaCO3 1.509e-006 1.512e-006 -5.821 -5.820 0.001
CO3-2 7.815e-007 5.437e-007 -6.107 -6.265 -0.158
Ca 2.502e-003
Ca+2 2.381e-003 1.655e-003 -2.623 -2.781 -0.158
CaHCO3+ 1.193e-004 1.090e-004 -3.923 -3.963 -0.039
CaCO3 1.509e-006 1.512e-006 -5.821 -5.820 0.001
CaOH+ 6.775e-010 6.170e-010 -9.169 -9.210 -0.041
H(0) 4.949e-010
H2 2.474e-010 2.479e-010 -9.607 -9.606 0.001
N(-3) 7.721e-004
NH4+ 7.712e-004 6.992e-004 -3.113 -3.155 -0.043
NH3 8.935e-007 8.952e-007 -6.049 -6.048 0.001
N(0) 9.675e-006
N2 4.837e-006 4.846e-006 -5.315 -5.315 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.550 -61.592 -0.042
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.665 -83.707 -0.042
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -73.170 -73.169 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.71 -9.05 -8.34 CaCO3
Calcite -0.57 -9.05 -8.48 CaCO3
CH4(g) -0.86 -3.72 -2.86 CH4
CO2(g) -0.82 -2.29 -1.47 CO2
H2(g) -6.46 -9.61 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -2.05 -5.31 -3.26 N2
NH3(g) -7.82 -6.05 1.77 NH3
O2(g) -70.28 -73.17 -2.89 O2
Reaction step 11.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
5.000e-001 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.60 atmospheres
Gas volume: 2.32e+001 liters
Molar volume: 4.10e+001 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.56 2.765e-001 0.000e+000 2.621e-001 2.621e-001
CO2(g) -0.57 2.718e-001 2.997e-002 2.576e-001 2.276e-001
H2O(g) -1.51 3.089e-002 2.929e-002 2.928e-002 -5.990e-006
N2(g) -1.76 1.753e-002 0.000e+000 1.661e-002 1.661e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.637e-002 1.637e-002
Ca 2.501e-003 2.502e-003
N 1.771e-003 1.771e-003
----------------------------Description of solution----------------------------
pH = 6.165 Charge balance
pe = -2.943 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 521
Density (g/cm3) = 0.99747
Activity of water = 1.000
Ionic strength = 8.979e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 6.754e-003
Total CO2 (mol/kg) = 1.598e-002
Temperature (deg C) = 25.00
Pressure (atm) = 0.60
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
Total H = 1.110691e+002
Total O = 5.556564e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 7.461e-007 6.841e-007 -6.127 -6.165 -0.038
OH- 1.617e-008 1.463e-008 -7.791 -7.835 -0.044
H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000
C(-4) 3.809e-004
CH4 3.809e-004 3.817e-004 -3.419 -3.418 0.001
C(4) 1.598e-002
CO2 9.233e-003 9.252e-003 -2.035 -2.034 0.001
HCO3- 6.614e-003 6.013e-003 -2.180 -2.221 -0.041
CaHCO3+ 1.362e-004 1.239e-004 -3.866 -3.907 -0.041
CaCO3 1.116e-006 1.118e-006 -5.952 -5.952 0.001
CO3-2 6.031e-007 4.122e-007 -6.220 -6.385 -0.165
Ca 2.501e-003
Ca+2 2.364e-003 1.614e-003 -2.626 -2.792 -0.166
CaHCO3+ 1.362e-004 1.239e-004 -3.866 -3.907 -0.041
CaCO3 1.116e-006 1.118e-006 -5.952 -5.952 0.001
CaOH+ 4.320e-010 3.915e-010 -9.365 -9.407 -0.043
H(0) 5.086e-010
H2 2.543e-010 2.548e-010 -9.595 -9.594 0.001
N(-3) 1.752e-003
NH4+ 1.750e-003 1.579e-003 -2.757 -2.802 -0.045
NH3 1.312e-006 1.315e-006 -5.882 -5.881 0.001
N(0) 1.923e-005
N2 9.613e-006 9.633e-006 -5.017 -5.016 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.604 -61.648 -0.044
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.730 -83.774 -0.044
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -73.194 -73.193 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.84 -9.18 -8.34 CaCO3
Calcite -0.70 -9.18 -8.48 CaCO3
CH4(g) -0.56 -3.42 -2.86 CH4
CO2(g) -0.57 -2.03 -1.47 CO2
H2(g) -6.44 -9.59 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.76 -5.02 -3.26 N2
NH3(g) -7.65 -5.88 1.77 NH3
O2(g) -70.30 -73.19 -2.89 O2
Reaction step 12.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 3.
1.000e+000 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.13 atmospheres
Gas volume: 2.32e+001 liters
Molar volume: 2.16e+001 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -0.26 5.529e-001 0.000e+000 5.241e-001 5.241e-001
CO2(g) -0.29 5.118e-001 2.997e-002 4.851e-001 4.551e-001
H2O(g) -1.51 3.089e-002 2.929e-002 2.927e-002 -1.220e-005
N2(g) -1.46 3.493e-002 0.000e+000 3.311e-002 3.311e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.688e-002 2.690e-002
Ca 2.500e-003 2.502e-003
N 3.778e-003 3.781e-003
----------------------------Description of solution----------------------------
pH = 5.999 Charge balance
pe = -2.780 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 596
Density (g/cm3) = 0.99758
Activity of water = 0.999
Ionic strength = 1.090e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 8.740e-003
Total CO2 (mol/kg) = 2.612e-002
Temperature (deg C) = 25.00
Pressure (atm) = 1.13
Electrical balance (eq) = -1.075e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 12
Total H = 1.111261e+002
Total O = 5.561070e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 1.101e-006 1.002e-006 -5.958 -5.999 -0.041
OH- 1.114e-008 9.982e-009 -7.953 -8.001 -0.047
H2O 5.551e+001 9.994e-001 1.744 -0.000 0.000
C(-4) 7.613e-004
CH4 7.613e-004 7.632e-004 -3.118 -3.117 0.001
C(4) 2.612e-002
CO2 1.738e-002 1.742e-002 -1.760 -1.759 0.001
HCO3- 8.568e-003 7.727e-003 -2.067 -2.112 -0.045
CaHCO3+ 1.684e-004 1.519e-004 -3.774 -3.818 -0.045
CaCO3 9.334e-007 9.357e-007 -6.030 -6.029 0.001
CO3-2 5.465e-007 3.615e-007 -6.262 -6.442 -0.179
Ca 2.500e-003
Ca+2 2.331e-003 1.541e-003 -2.633 -2.812 -0.180
CaHCO3+ 1.684e-004 1.519e-004 -3.774 -3.818 -0.045
CaCO3 9.334e-007 9.357e-007 -6.030 -6.029 0.001
CaOH+ 2.838e-010 2.550e-010 -9.547 -9.594 -0.046
H(0) 5.160e-010
H2 2.580e-010 2.586e-010 -9.588 -9.587 0.001
N(-3) 3.740e-003
NH4+ 3.738e-003 3.339e-003 -2.427 -2.476 -0.049
NH3 1.894e-006 1.899e-006 -5.723 -5.722 0.001
N(0) 3.830e-005
N2 1.915e-005 1.920e-005 -4.718 -4.717 0.001
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.626 -61.674 -0.048
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.759 -83.807 -0.048
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -73.207 -73.206 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.92 -9.25 -8.34 CaCO3
Calcite -0.77 -9.25 -8.48 CaCO3
CH4(g) -0.26 -3.12 -2.86 CH4
CO2(g) -0.29 -1.76 -1.47 CO2
H2(g) -6.44 -9.59 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -1.46 -4.72 -3.26 N2
NH3(g) -7.49 -5.72 1.77 NH3
O2(g) -70.31 -73.21 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 4.
------------------------------------
-----------
End of run.
-----------
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