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iphreeqc/ex7.out
David L Parkhurst b7ab869a13 Tony changed the properties of water, I think in utilities.cpp 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6632 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-06-06 00:14:27 +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 = 1.002e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.208e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11
Iterations = 0
Total H = 1.110124e+02
Total O = 5.550622e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11
H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07
H(0) 1.416e-25
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -22.05 -25.15 -3.10 H2
H2O(g) -1.50 0.00 1.50 H2O
O2(g) -39.19 -42.08 -2.89 O2
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -1.50 -2.96 -1.46 1.000e+01 9.996e+00 -3.605e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.519e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.124e-03 6.124e-03
Ca 2.519e-03 2.519e-03
----------------------------Description of solution----------------------------
pH = 6.966 Charge balance
pe = -1.483 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 458
Density (g/cm3) = 0.99739
Activity of water = 1.000
Ionic strength = 7.331e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.038e-03
Total CO2 (mol/kg) = 6.124e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.201e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.110124e+02
Total O = 5.552098e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.172e-07 1.082e-07 -6.931 -6.966 -0.035 0.00
OH- 1.015e-07 9.262e-08 -6.994 -7.033 -0.040 -4.02
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 3.690e-23
CH4 3.690e-23 3.696e-23 -22.433 -22.432 0.001 32.22
C(4) 6.124e-03
HCO3- 4.915e-03 4.504e-03 -2.308 -2.346 -0.038 24.65
CO2 1.094e-03 1.096e-03 -2.961 -2.960 0.001 30.26
CaHCO3+ 1.064e-04 9.750e-05 -3.973 -4.011 -0.038 9.72
CaCO3 5.555e-06 5.565e-06 -5.255 -5.255 0.001 -14.60
CO3-2 2.768e-06 1.953e-06 -5.558 -5.709 -0.152 -3.78
Ca 2.519e-03
Ca+2 2.407e-03 1.697e-03 -2.619 -2.770 -0.152 -18.06
CaHCO3+ 1.064e-04 9.750e-05 -3.973 -4.011 -0.038 9.72
CaCO3 5.555e-06 5.565e-06 -5.255 -5.255 0.001 -14.60
CaOH+ 2.847e-09 2.602e-09 -8.546 -8.585 -0.039 (0)
H(0) 1.530e-14
H2 7.650e-15 7.663e-15 -14.116 -14.116 0.001 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.150 -64.149 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -19.59 -22.43 -2.84 CH4
CO2(g) -1.50 -2.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
H2(g) -11.01 -14.12 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -61.26 -64.15 -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 1 Example 7
-headings Fixed_Pressure: CH4 CO2 N2 H2O #Volume
-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.
1.000e-03 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
----------------Fixed-pressure gas phase 1 dissolved completely----------------
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.124e-03 7.124e-03
Ca 2.519e-03 2.519e-03
N 7.000e-05 7.000e-05
----------------------------Description of solution----------------------------
pH = 6.829 Charge balance
pe = -3.719 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 460
Density (g/cm3) = 0.99740
Activity of water = 1.000
Ionic strength = 7.401e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.108e-03
Total CO2 (mol/kg) = 6.624e-03
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -2.201e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 9
Total H = 1.110146e+02
Total O = 5.552198e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.608e-07 1.484e-07 -6.794 -6.829 -0.035 0.00
OH- 7.403e-08 6.753e-08 -7.131 -7.171 -0.040 -4.02
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 5.001e-04
CH4 5.001e-04 5.009e-04 -3.301 -3.300 0.001 32.22
C(4) 6.624e-03
HCO3- 4.988e-03 4.569e-03 -2.302 -2.340 -0.038 24.65
CO2 1.522e-03 1.525e-03 -2.818 -2.817 0.001 30.26
CaHCO3+ 1.078e-04 9.876e-05 -3.967 -4.005 -0.038 9.72
CaCO3 4.103e-06 4.110e-06 -5.387 -5.386 0.001 -14.60
CO3-2 2.051e-06 1.444e-06 -5.688 -5.840 -0.152 -3.78
Ca 2.519e-03
Ca+2 2.407e-03 1.694e-03 -2.618 -2.771 -0.153 -18.06
CaHCO3+ 1.078e-04 9.876e-05 -3.967 -4.005 -0.038 9.72
CaCO3 4.103e-06 4.110e-06 -5.387 -5.386 0.001 -14.60
CaOH+ 2.074e-09 1.894e-09 -8.683 -8.723 -0.039 (0)
H(0) 8.547e-10
H2 4.273e-10 4.281e-10 -9.369 -9.368 0.001 28.61
N(-3) 6.986e-05
NH4+ 6.962e-05 6.335e-05 -4.157 -4.198 -0.041 (0)
NH3 2.429e-07 2.433e-07 -6.615 -6.614 0.001 (0)
N(0) 1.388e-07
N2 6.938e-08 6.950e-08 -7.159 -7.158 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.352 -62.393 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.704 -84.745 -0.040 29.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.644 -73.643 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.28 -8.61 -8.34 CaCO3
Calcite -0.13 -8.61 -8.48 CaCO3
CH4(g) -0.46 -3.30 -2.84 CH4
CO2(g) -1.36 -2.82 -1.46 CO2
H2(g) -6.27 -9.37 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.98 -7.16 -3.18 N2
NH3(g) -8.38 -6.61 1.77 NH3
O2(g) -70.75 -73.64 -2.89 O2
Reaction step 2.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1.
2.000e-03 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
----------------Fixed-pressure gas phase 1 dissolved completely----------------
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.124e-03 8.124e-03
Ca 2.519e-03 2.519e-03
N 1.400e-04 1.400e-04
----------------------------Description of solution----------------------------
pH = 6.727 Charge balance
pe = -3.642 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 463
Density (g/cm3) = 0.99740
Activity of water = 1.000
Ionic strength = 7.470e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.178e-03
Total CO2 (mol/kg) = 7.124e-03
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -2.201e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 47
Total H = 1.110169e+02
Total O = 5.552298e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.034e-07 1.876e-07 -6.692 -6.727 -0.035 0.00
OH- 5.858e-08 5.341e-08 -7.232 -7.272 -0.040 -4.02
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.000e-03
CH4 1.000e-03 1.002e-03 -3.000 -2.999 0.001 32.22
C(4) 7.124e-03
HCO3- 5.059e-03 4.632e-03 -2.296 -2.334 -0.038 24.65
CO2 1.951e-03 1.954e-03 -2.710 -2.709 0.001 30.26
CaHCO3+ 1.092e-04 9.996e-05 -3.962 -4.000 -0.038 9.72
CaCO3 3.285e-06 3.290e-06 -5.484 -5.483 0.001 -14.60
CO3-2 1.647e-06 1.158e-06 -5.783 -5.936 -0.153 -3.78
Ca 2.519e-03
Ca+2 2.407e-03 1.691e-03 -2.619 -2.772 -0.153 -18.06
CaHCO3+ 1.092e-04 9.996e-05 -3.962 -4.000 -0.038 9.72
CaCO3 3.285e-06 3.290e-06 -5.484 -5.483 0.001 -14.60
CaOH+ 1.638e-09 1.496e-09 -8.786 -8.825 -0.039 (0)
H(0) 9.552e-10
H2 4.776e-10 4.784e-10 -9.321 -9.320 0.001 28.61
N(-3) 1.398e-04
NH4+ 1.394e-04 1.268e-04 -3.856 -3.897 -0.041 (0)
NH3 3.844e-07 3.850e-07 -6.415 -6.414 0.001 (0)
N(0) 2.490e-07
N2 1.245e-07 1.247e-07 -6.905 -6.904 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.400 -62.440 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.800 -84.840 -0.041 29.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.741 -73.740 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.37 -8.71 -8.34 CaCO3
Calcite -0.23 -8.71 -8.48 CaCO3
CH4(g) -0.16 -3.00 -2.84 CH4
CO2(g) -1.25 -2.71 -1.46 CO2
H2(g) -6.22 -9.32 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.73 -6.90 -3.18 N2
NH3(g) -8.18 -6.41 1.77 NH3
O2(g) -70.85 -73.74 -2.89 O2
Reaction step 3.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1.
3.000e-03 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres (Peng-Robinson calculation)
Gas volume: 1.76e-03 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99727 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.00 9.991e-01 0.998 0.000e+00 7.201e-05 7.201e-05
CO2(g) -1.16 6.906e-02 0.994 0.000e+00 4.977e-06 4.977e-06
H2O(g) -1.50 3.157e-02 0.995 0.000e+00 2.275e-06 2.275e-06
N2(g) -3.59 2.586e-04 1.000 0.000e+00 1.864e-08 1.864e-08
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.047e-03 9.047e-03
Ca 2.519e-03 2.519e-03
N 2.100e-04 2.100e-04
----------------------------Description of solution----------------------------
pH = 6.647 Charge balance
pe = -3.571 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 466
Density (g/cm3) = 0.99740
Activity of water = 1.000
Ionic strength = 7.539e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.248e-03
Total CO2 (mol/kg) = 7.619e-03
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -2.201e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.110188e+02
Total O = 5.552397e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.444e-07 2.254e-07 -6.612 -6.647 -0.035 0.00
OH- 4.878e-08 4.446e-08 -7.312 -7.352 -0.040 -4.02
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.428e-03
CH4 1.428e-03 1.431e-03 -2.845 -2.844 0.001 32.22
C(4) 7.619e-03
HCO3- 5.129e-03 4.695e-03 -2.290 -2.328 -0.038 24.65
CO2 2.375e-03 2.380e-03 -2.624 -2.624 0.001 30.26
CaHCO3+ 1.105e-04 1.011e-04 -3.957 -3.995 -0.038 9.72
CaCO3 2.766e-06 2.771e-06 -5.558 -5.557 0.001 -14.60
CO3-2 1.391e-06 9.770e-07 -5.857 -6.010 -0.153 -3.78
Ca 2.519e-03
Ca+2 2.406e-03 1.688e-03 -2.619 -2.773 -0.154 -18.06
CaHCO3+ 1.105e-04 1.011e-04 -3.957 -3.995 -0.038 9.72
CaCO3 2.766e-06 2.771e-06 -5.558 -5.557 0.001 -14.60
CaOH+ 1.362e-09 1.243e-09 -8.866 -8.906 -0.040 (0)
H(0) 9.940e-10
H2 4.970e-10 4.979e-10 -9.304 -9.303 0.001 28.61
N(-3) 2.096e-04
NH4+ 2.091e-04 1.902e-04 -3.680 -3.721 -0.041 (0)
NH3 4.800e-07 4.808e-07 -6.319 -6.318 0.001 (0)
N(0) 3.444e-07
N2 1.722e-07 1.725e-07 -6.764 -6.763 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.435 -62.475 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.852 -84.893 -0.041 29.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.775 -73.774 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.45 -8.78 -8.34 CaCO3
Calcite -0.30 -8.78 -8.48 CaCO3
CH4(g) -0.00 -2.84 -2.84 CH4 Pressure 1.0 atm, phi 0.998.
CO2(g) -1.16 -2.62 -1.46 CO2 Pressure 0.1 atm, phi 0.994.
H2(g) -6.20 -9.30 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995.
N2(g) -3.59 -6.76 -3.18 N2 Pressure 0.0 atm, phi 1.000.
NH3(g) -8.09 -6.32 1.77 NH3
O2(g) -70.88 -73.77 -2.89 O2
Reaction step 4.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1.
4.000e-03 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres (Peng-Robinson calculation)
Gas volume: 1.45e-02 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99723 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.01 9.877e-01 0.998 0.000e+00 5.885e-04 5.885e-04
CO2(g) -1.10 8.032e-02 0.994 0.000e+00 4.786e-05 4.786e-05
H2O(g) -1.50 3.157e-02 0.995 0.000e+00 1.881e-05 1.881e-05
N2(g) -3.41 3.926e-04 1.000 0.000e+00 2.340e-07 2.340e-07
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.488e-03 9.487e-03
Ca 2.519e-03 2.519e-03
N 2.795e-04 2.795e-04
----------------------------Description of solution----------------------------
pH = 6.587 Charge balance
pe = -3.502 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 469
Density (g/cm3) = 0.99741
Activity of water = 1.000
Ionic strength = 7.606e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.317e-03
Total CO2 (mol/kg) = 8.076e-03
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -2.201e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.110189e+02
Total O = 5.552487e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.807e-07 2.587e-07 -6.552 -6.587 -0.035 0.00
OH- 4.251e-08 3.873e-08 -7.372 -7.412 -0.040 -4.02
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.412e-03
CH4 1.412e-03 1.414e-03 -2.850 -2.849 0.001 32.22
C(4) 8.076e-03
HCO3- 5.198e-03 4.757e-03 -2.284 -2.323 -0.039 24.65
CO2 2.762e-03 2.767e-03 -2.559 -2.558 0.001 30.26
CaHCO3+ 1.118e-04 1.023e-04 -3.952 -3.990 -0.039 9.72
CaCO3 2.437e-06 2.441e-06 -5.613 -5.612 0.001 -14.60
CO3-2 1.230e-06 8.623e-07 -5.910 -6.064 -0.154 -3.78
Ca 2.519e-03
Ca+2 2.405e-03 1.685e-03 -2.619 -2.773 -0.154 -18.06
CaHCO3+ 1.118e-04 1.023e-04 -3.952 -3.990 -0.039 9.72
CaCO3 2.437e-06 2.441e-06 -5.613 -5.612 0.001 -14.60
CaOH+ 1.184e-09 1.081e-09 -8.926 -8.966 -0.040 (0)
H(0) 9.544e-10
H2 4.772e-10 4.781e-10 -9.321 -9.321 0.001 28.61
N(-3) 2.790e-04
NH4+ 2.785e-04 2.531e-04 -3.555 -3.597 -0.042 (0)
NH3 5.565e-07 5.574e-07 -6.255 -6.254 0.001 (0)
N(0) 5.230e-07
N2 2.615e-07 2.620e-07 -6.583 -6.582 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.377 -62.418 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.777 -84.818 -0.041 29.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.740 -73.739 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.50 -8.84 -8.34 CaCO3
Calcite -0.36 -8.84 -8.48 CaCO3
CH4(g) -0.01 -2.85 -2.84 CH4 Pressure 1.0 atm, phi 0.998.
CO2(g) -1.10 -2.56 -1.46 CO2 Pressure 0.1 atm, phi 0.994.
H2(g) -6.22 -9.32 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995.
N2(g) -3.41 -6.58 -3.18 N2 Pressure 0.0 atm, phi 1.000.
NH3(g) -8.02 -6.25 1.77 NH3
O2(g) -70.85 -73.74 -2.89 O2
Reaction step 5.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1.
8.000e-03 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres (Peng-Robinson calculation)
Gas volume: 6.84e-02 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99711 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.02 9.455e-01 0.998 0.000e+00 2.651e-03 2.651e-03
CO2(g) -0.91 1.219e-01 0.994 0.000e+00 3.418e-04 3.418e-04
H2O(g) -1.50 3.158e-02 0.995 0.000e+00 8.855e-05 8.855e-05
N2(g) -2.98 1.042e-03 1.000 0.000e+00 2.922e-06 2.922e-06
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.113e-02 1.113e-02
Ca 2.519e-03 2.519e-03
N 5.542e-04 5.542e-04
----------------------------Description of solution----------------------------
pH = 6.428 Charge balance
pe = -3.317 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 479
Density (g/cm3) = 0.99745
Activity of water = 1.000
Ionic strength = 7.872e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.591e-03
Total CO2 (mol/kg) = 9.780e-03
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -2.201e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.110193e+02
Total O = 5.552821e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 4.058e-07 3.737e-07 -6.392 -6.428 -0.036 0.00
OH- 2.948e-08 2.682e-08 -7.531 -7.572 -0.041 -4.02
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.351e-03
CH4 1.351e-03 1.354e-03 -2.869 -2.868 0.001 32.22
C(4) 9.780e-03
HCO3- 5.469e-03 4.998e-03 -2.262 -2.301 -0.039 24.66
CO2 4.192e-03 4.199e-03 -2.378 -2.377 0.001 30.26
CaHCO3+ 1.168e-04 1.067e-04 -3.933 -3.972 -0.039 9.73
CaCO3 1.760e-06 1.764e-06 -5.754 -5.754 0.001 -14.60
CO3-2 8.993e-07 6.273e-07 -6.046 -6.202 -0.156 -3.77
Ca 2.519e-03
Ca+2 2.401e-03 1.674e-03 -2.620 -2.776 -0.157 -18.05
CaHCO3+ 1.168e-04 1.067e-04 -3.933 -3.972 -0.039 9.73
CaCO3 1.760e-06 1.764e-06 -5.754 -5.754 0.001 -14.60
CaOH+ 8.155e-10 7.431e-10 -9.089 -9.129 -0.040 (0)
H(0) 8.505e-10
H2 4.253e-10 4.260e-10 -9.371 -9.371 0.001 28.61
N(-3) 5.528e-04
NH4+ 5.520e-04 5.009e-04 -3.258 -3.300 -0.042 (0)
NH3 7.626e-07 7.640e-07 -6.118 -6.117 0.001 (0)
N(0) 1.388e-06
N2 6.940e-07 6.952e-07 -6.159 -6.158 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.249 -62.291 -0.042 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.599 -84.640 -0.042 29.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.640 -73.639 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.64 -8.98 -8.34 CaCO3
Calcite -0.50 -8.98 -8.48 CaCO3
CH4(g) -0.03 -2.87 -2.84 CH4 Pressure 0.9 atm, phi 0.998.
CO2(g) -0.92 -2.38 -1.46 CO2 Pressure 0.1 atm, phi 0.994.
H2(g) -6.27 -9.37 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995.
N2(g) -2.98 -6.16 -3.18 N2 Pressure 0.0 atm, phi 1.000.
NH3(g) -7.89 -6.12 1.77 NH3
O2(g) -70.75 -73.64 -2.89 O2
Reaction step 6.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1.
1.600e-02 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres (Peng-Robinson calculation)
Gas volume: 1.88e-01 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99690 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.06 8.757e-01 0.998 0.000e+00 6.766e-03 6.766e-03
CO2(g) -0.72 1.899e-01 0.994 0.000e+00 1.468e-03 1.468e-03
H2O(g) -1.50 3.159e-02 0.994 0.000e+00 2.441e-04 2.441e-04
N2(g) -2.55 2.827e-03 1.000 0.000e+00 2.185e-05 2.185e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.389e-02 1.389e-02
Ca 2.519e-03 2.519e-03
N 1.076e-03 1.076e-03
----------------------------Description of solution----------------------------
pH = 6.273 Charge balance
pe = -3.134 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 499
Density (g/cm3) = 0.99751
Activity of water = 1.000
Ionic strength = 8.374e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.111e-03
Total CO2 (mol/kg) = 1.264e-02
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -2.200e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16
Total H = 1.110202e+02
Total O = 5.553380e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.808e-07 5.337e-07 -6.236 -6.273 -0.037 0.00
OH- 2.069e-08 1.878e-08 -7.684 -7.726 -0.042 -4.01
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
C(-4) 1.252e-03
CH4 1.252e-03 1.254e-03 -2.903 -2.902 0.001 32.22
C(4) 1.264e-02
CO2 6.531e-03 6.543e-03 -2.185 -2.184 0.001 30.26
HCO3- 5.980e-03 5.452e-03 -2.223 -2.263 -0.040 24.66
CaHCO3+ 1.260e-04 1.149e-04 -3.900 -3.940 -0.040 9.73
CaCO3 1.327e-06 1.329e-06 -5.877 -5.876 0.001 -14.60
CO3-2 6.936e-07 4.792e-07 -6.159 -6.319 -0.161 -3.76
Ca 2.519e-03
Ca+2 2.392e-03 1.651e-03 -2.621 -2.782 -0.161 -18.05
CaHCO3+ 1.260e-04 1.149e-04 -3.900 -3.940 -0.040 9.73
CaCO3 1.327e-06 1.329e-06 -5.877 -5.876 0.001 -14.60
CaOH+ 5.648e-10 5.134e-10 -9.248 -9.290 -0.041 (0)
H(0) 7.467e-10
H2 3.734e-10 3.741e-10 -9.428 -9.427 0.001 28.61
N(-3) 1.073e-03
NH4+ 1.072e-03 9.696e-04 -2.970 -3.013 -0.043 (0)
NH3 1.033e-06 1.035e-06 -5.986 -5.985 0.001 (0)
N(0) 3.766e-06
N2 1.883e-06 1.887e-06 -5.725 -5.724 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.101 -62.144 -0.043 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.394 -84.437 -0.043 29.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.527 -73.526 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.77 -9.10 -8.34 CaCO3
Calcite -0.62 -9.10 -8.48 CaCO3
CH4(g) -0.06 -2.90 -2.84 CH4 Pressure 0.9 atm, phi 0.998.
CO2(g) -0.72 -2.18 -1.46 CO2 Pressure 0.2 atm, phi 0.994.
H2(g) -6.33 -9.43 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994.
N2(g) -2.55 -5.72 -3.18 N2 Pressure 0.0 atm, phi 1.000.
NH3(g) -7.75 -5.98 1.77 NH3
O2(g) -70.63 -73.53 -2.89 O2
Reaction step 7.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1.
3.200e-02 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres (Peng-Robinson calculation)
Gas volume: 4.69e-01 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99663 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.11 7.800e-01 0.998 0.000e+00 1.500e-02 1.500e-02
CO2(g) -0.55 2.806e-01 0.994 0.000e+00 5.397e-03 5.397e-03
H2O(g) -1.50 3.161e-02 0.994 0.000e+00 6.079e-04 6.079e-04
N2(g) -2.11 7.836e-03 1.000 0.000e+00 1.507e-04 1.507e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.773e-02 1.772e-02
Ca 2.519e-03 2.519e-03
N 1.939e-03 1.939e-03
----------------------------Description of solution----------------------------
pH = 6.159 Charge balance
pe = -2.993 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 531
Density (g/cm3) = 0.99760
Activity of water = 1.000
Ionic strength = 9.201e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.967e-03
Total CO2 (mol/kg) = 1.661e-02
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -2.201e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.110219e+02
Total O = 5.554158e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.574e-07 6.938e-07 -6.121 -6.159 -0.038 0.00
OH- 1.598e-08 1.444e-08 -7.796 -7.840 -0.044 -4.01
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
C(-4) 1.115e-03
CH4 1.115e-03 1.117e-03 -2.953 -2.952 0.001 32.22
C(4) 1.661e-02
CO2 9.646e-03 9.667e-03 -2.016 -2.015 0.001 30.26
HCO3- 6.822e-03 6.196e-03 -2.166 -2.208 -0.042 24.67
CaHCO3+ 1.407e-04 1.278e-04 -3.852 -3.894 -0.042 9.73
CaCO3 1.135e-06 1.137e-06 -5.945 -5.944 0.001 -14.60
CO3-2 6.156e-07 4.189e-07 -6.211 -6.378 -0.167 -3.74
Ca 2.519e-03
Ca+2 2.377e-03 1.616e-03 -2.624 -2.791 -0.168 -18.03
CaHCO3+ 1.407e-04 1.278e-04 -3.852 -3.894 -0.042 9.73
CaCO3 1.135e-06 1.137e-06 -5.945 -5.944 0.001 -14.60
CaOH+ 4.270e-10 3.865e-10 -9.370 -9.413 -0.043 (0)
H(0) 6.578e-10
H2 3.289e-10 3.296e-10 -9.483 -9.482 0.001 28.61
N(-3) 1.928e-03
NH4+ 1.927e-03 1.736e-03 -2.715 -2.760 -0.045 (0)
NH3 1.423e-06 1.426e-06 -5.847 -5.846 0.001 (0)
N(0) 1.044e-05
N2 5.218e-06 5.229e-06 -5.282 -5.282 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.910 -61.954 -0.045 25.03
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.148 -84.193 -0.045 29.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.417 -73.416 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.83 -9.17 -8.34 CaCO3
Calcite -0.69 -9.17 -8.48 CaCO3
CH4(g) -0.11 -2.95 -2.84 CH4 Pressure 0.8 atm, phi 0.998.
CO2(g) -0.55 -2.01 -1.46 CO2 Pressure 0.3 atm, phi 0.994.
H2(g) -6.38 -9.48 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994.
N2(g) -2.11 -5.28 -3.18 N2 Pressure 0.0 atm, phi 1.000.
NH3(g) -7.62 -5.85 1.77 NH3
O2(g) -70.52 -73.42 -2.89 O2
Reaction step 8.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1.
6.400e-02 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres (Peng-Robinson calculation)
Gas volume: 1.13e+00 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99637 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.17 6.838e-01 0.998 0.000e+00 3.163e-02 3.163e-02
CO2(g) -0.43 3.674e-01 0.994 0.000e+00 1.699e-02 1.699e-02
H2O(g) -1.50 3.162e-02 0.993 0.000e+00 1.463e-03 1.463e-03
N2(g) -1.76 1.724e-02 1.000 0.000e+00 7.973e-04 7.973e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.150e-02 2.150e-02
Ca 2.519e-03 2.519e-03
N 2.886e-03 2.885e-03
----------------------------Description of solution----------------------------
pH = 6.095 Charge balance
pe = -2.907 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 566
Density (g/cm3) = 0.99769
Activity of water = 1.000
Ionic strength = 1.010e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 7.901e-03
Total CO2 (mol/kg) = 2.052e-02
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -2.201e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110244e+02
Total O = 5.554953e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.801e-07 8.035e-07 -6.055 -6.095 -0.040 0.00
OH- 1.386e-08 1.247e-08 -7.858 -7.904 -0.046 -4.00
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07
C(-4) 9.770e-04
CH4 9.770e-04 9.792e-04 -3.010 -3.009 0.001 32.22
C(4) 2.052e-02
CO2 1.263e-02 1.266e-02 -1.899 -1.898 0.001 30.26
HCO3- 7.741e-03 7.003e-03 -2.111 -2.155 -0.044 24.67
CaHCO3+ 1.561e-04 1.413e-04 -3.806 -3.850 -0.044 9.74
CaCO3 1.083e-06 1.086e-06 -5.965 -5.964 0.001 -14.60
CO3-2 6.103e-07 4.088e-07 -6.214 -6.389 -0.174 -3.73
Ca 2.519e-03
Ca+2 2.362e-03 1.581e-03 -2.627 -2.801 -0.174 -18.02
CaHCO3+ 1.561e-04 1.413e-04 -3.806 -3.850 -0.044 9.74
CaCO3 1.083e-06 1.086e-06 -5.965 -5.964 0.001 -14.60
CaOH+ 3.621e-10 3.264e-10 -9.441 -9.486 -0.045 (0)
H(0) 5.949e-10
H2 2.975e-10 2.982e-10 -9.527 -9.526 0.001 28.61
N(-3) 2.863e-03
NH4+ 2.861e-03 2.565e-03 -2.543 -2.591 -0.047 (0)
NH3 1.815e-06 1.819e-06 -5.741 -5.740 0.001 (0)
N(0) 2.295e-05
N2 1.148e-05 1.150e-05 -4.940 -4.939 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.735 -61.782 -0.047 25.03
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.930 -83.976 -0.047 29.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.330 -73.329 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.85 -9.19 -8.34 CaCO3
Calcite -0.71 -9.19 -8.48 CaCO3
CH4(g) -0.17 -3.01 -2.84 CH4 Pressure 0.7 atm, phi 0.998.
CO2(g) -0.44 -1.90 -1.46 CO2 Pressure 0.4 atm, phi 0.994.
H2(g) -6.42 -9.53 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993.
N2(g) -1.76 -4.94 -3.18 N2 Pressure 0.0 atm, phi 1.000.
NH3(g) -7.51 -5.74 1.77 NH3
O2(g) -70.44 -73.33 -2.89 O2
Reaction step 9.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1.
1.250e-01 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres (Peng-Robinson calculation)
Gas volume: 2.51e+00 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99620 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.21 6.187e-01 0.998 0.000e+00 6.361e-02 6.361e-02
CO2(g) -0.37 4.240e-01 0.994 0.000e+00 4.359e-02 4.359e-02
H2O(g) -1.50 3.163e-02 0.993 0.000e+00 3.251e-03 3.251e-03
N2(g) -1.59 2.565e-02 1.001 0.000e+00 2.636e-03 2.636e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.393e-02 2.393e-02
Ca 2.519e-03 2.519e-03
N 3.477e-03 3.477e-03
----------------------------Description of solution----------------------------
pH = 6.063 Charge balance
pe = -2.862 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 588
Density (g/cm3) = 0.99775
Activity of water = 0.999
Ionic strength = 1.067e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 8.482e-03
Total CO2 (mol/kg) = 2.305e-02
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -2.201e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.110278e+02
Total O = 5.555556e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.498e-07 8.656e-07 -6.022 -6.063 -0.040 0.00
OH- 1.290e-08 1.157e-08 -7.889 -7.937 -0.047 -4.00
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07
C(-4) 8.840e-04
CH4 8.840e-04 8.861e-04 -3.054 -3.053 0.001 32.22
C(4) 2.305e-02
CO2 1.457e-02 1.461e-02 -1.837 -1.835 0.001 30.26
HCO3- 8.312e-03 7.502e-03 -2.080 -2.125 -0.045 24.68
CaHCO3+ 1.655e-04 1.493e-04 -3.781 -3.826 -0.045 9.74
CaCO3 1.063e-06 1.065e-06 -5.974 -5.972 0.001 -14.60
CO3-2 6.126e-07 4.065e-07 -6.213 -6.391 -0.178 -3.72
Ca 2.519e-03
Ca+2 2.353e-03 1.560e-03 -2.628 -2.807 -0.178 -18.01
CaHCO3+ 1.655e-04 1.493e-04 -3.781 -3.826 -0.045 9.74
CaCO3 1.063e-06 1.065e-06 -5.974 -5.972 0.001 -14.60
CaOH+ 3.325e-10 2.990e-10 -9.478 -9.524 -0.046 (0)
H(0) 5.598e-10
H2 2.799e-10 2.806e-10 -9.553 -9.552 0.001 28.61
N(-3) 3.443e-03
NH4+ 3.441e-03 3.077e-03 -2.463 -2.512 -0.049 (0)
NH3 2.021e-06 2.026e-06 -5.694 -5.693 0.001 (0)
N(0) 3.415e-05
N2 1.708e-05 1.712e-05 -4.768 -4.767 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.640 -61.688 -0.048 25.03
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.809 -83.856 -0.048 29.52
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.278 -73.277 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.86 -9.20 -8.34 CaCO3
Calcite -0.72 -9.20 -8.48 CaCO3
CH4(g) -0.21 -3.05 -2.84 CH4 Pressure 0.6 atm, phi 0.998.
CO2(g) -0.38 -1.84 -1.46 CO2 Pressure 0.4 atm, phi 0.994.
H2(g) -6.45 -9.55 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993.
N2(g) -1.59 -4.77 -3.18 N2 Pressure 0.0 atm, phi 1.001.
NH3(g) -7.46 -5.69 1.77 NH3
O2(g) -70.38 -73.28 -2.89 O2
Reaction step 10.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1.
2.500e-01 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres (Peng-Robinson calculation)
Gas volume: 5.42e+00 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99611 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.24 5.813e-01 0.998 0.000e+00 1.293e-01 1.293e-01
CO2(g) -0.34 4.563e-01 0.994 0.000e+00 1.015e-01 1.015e-01
H2O(g) -1.50 3.163e-02 0.993 0.000e+00 7.038e-03 7.038e-03
N2(g) -1.51 3.083e-02 1.001 0.000e+00 6.860e-03 6.860e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.528e-02 2.528e-02
Ca 2.519e-03 2.519e-03
N 3.780e-03 3.780e-03
----------------------------Description of solution----------------------------
pH = 6.045 Charge balance
pe = -2.837 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 599
Density (g/cm3) = 0.99779
Activity of water = 0.999
Ionic strength = 1.095e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 8.778e-03
Total CO2 (mol/kg) = 2.445e-02
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -2.201e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 34
Total H = 1.110335e+02
Total O = 5.556092e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.895e-07 9.009e-07 -6.005 -6.045 -0.041 0.00
OH- 1.241e-08 1.112e-08 -7.906 -7.954 -0.048 -4.00
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07
C(-4) 8.304e-04
CH4 8.304e-04 8.325e-04 -3.081 -3.080 0.001 32.22
C(4) 2.445e-02
CO2 1.568e-02 1.572e-02 -1.805 -1.804 0.001 30.26
HCO3- 8.603e-03 7.756e-03 -2.065 -2.110 -0.045 24.68
CaHCO3+ 1.701e-04 1.534e-04 -3.769 -3.814 -0.045 9.74
CaCO3 1.049e-06 1.051e-06 -5.979 -5.978 0.001 -14.60
CO3-2 6.113e-07 4.038e-07 -6.214 -6.394 -0.180 -3.71
Ca 2.519e-03
Ca+2 2.348e-03 1.550e-03 -2.629 -2.810 -0.180 -18.01
CaHCO3+ 1.701e-04 1.534e-04 -3.769 -3.814 -0.045 9.74
CaCO3 1.049e-06 1.051e-06 -5.979 -5.978 0.001 -14.60
CaOH+ 3.177e-10 2.854e-10 -9.498 -9.545 -0.047 (0)
H(0) 5.410e-10
H2 2.705e-10 2.712e-10 -9.568 -9.567 0.001 28.61
N(-3) 3.739e-03
NH4+ 3.737e-03 3.337e-03 -2.427 -2.477 -0.049 (0)
NH3 2.106e-06 2.111e-06 -5.677 -5.675 0.001 (0)
N(0) 4.106e-05
N2 2.053e-05 2.058e-05 -4.688 -4.687 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.595 -61.643 -0.048 25.03
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.749 -83.797 -0.048 29.52
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.248 -73.247 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.87 -9.20 -8.34 CaCO3
Calcite -0.72 -9.20 -8.48 CaCO3
CH4(g) -0.24 -3.08 -2.84 CH4 Pressure 0.6 atm, phi 0.998.
CO2(g) -0.34 -1.80 -1.46 CO2 Pressure 0.5 atm, phi 0.994.
H2(g) -6.47 -9.57 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993.
N2(g) -1.51 -4.69 -3.18 N2 Pressure 0.0 atm, phi 1.001.
NH3(g) -7.45 -5.68 1.77 NH3
O2(g) -70.35 -73.25 -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.
5.000e-01 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres (Peng-Robinson calculation)
Gas volume: 1.13e+01 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99606 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.25 5.622e-01 0.998 0.000e+00 2.609e-01 2.609e-01
CO2(g) -0.33 4.726e-01 0.994 0.000e+00 2.193e-01 2.193e-01
H2O(g) -1.50 3.164e-02 0.993 0.000e+00 1.468e-02 1.468e-02
N2(g) -1.48 3.349e-02 1.001 0.000e+00 1.554e-02 1.554e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.596e-02 2.596e-02
Ca 2.519e-03 2.519e-03
N 3.923e-03 3.923e-03
----------------------------Description of solution----------------------------
pH = 6.037 Charge balance
pe = -2.825 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 604
Density (g/cm3) = 0.99780
Activity of water = 0.999
Ionic strength = 1.109e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.916e-03
Total CO2 (mol/kg) = 2.515e-02
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -2.201e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.110446e+02
Total O = 5.556770e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.010e-06 9.192e-07 -5.996 -6.037 -0.041 0.00
OH- 1.217e-08 1.090e-08 -7.915 -7.963 -0.048 -3.99
H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07
C(-4) 8.032e-04
CH4 8.032e-04 8.052e-04 -3.095 -3.094 0.001 32.22
C(4) 2.515e-02
CO2 1.624e-02 1.628e-02 -1.789 -1.788 0.001 30.26
HCO3- 8.739e-03 7.874e-03 -2.059 -2.104 -0.045 24.68
CaHCO3+ 1.723e-04 1.552e-04 -3.764 -3.809 -0.045 9.74
CaCO3 1.040e-06 1.043e-06 -5.983 -5.982 0.001 -14.60
CO3-2 6.095e-07 4.018e-07 -6.215 -6.396 -0.181 -3.71
Ca 2.519e-03
Ca+2 2.346e-03 1.545e-03 -2.630 -2.811 -0.181 -18.01
CaHCO3+ 1.723e-04 1.552e-04 -3.764 -3.809 -0.045 9.74
CaCO3 1.040e-06 1.043e-06 -5.983 -5.982 0.001 -14.60
CaOH+ 3.106e-10 2.788e-10 -9.508 -9.555 -0.047 (0)
H(0) 5.318e-10
H2 2.659e-10 2.666e-10 -9.575 -9.574 0.001 28.61
N(-3) 3.878e-03
NH4+ 3.876e-03 3.459e-03 -2.412 -2.461 -0.049 (0)
NH3 2.139e-06 2.144e-06 -5.670 -5.669 0.001 (0)
N(0) 4.460e-05
N2 2.230e-05 2.236e-05 -4.652 -4.651 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.574 -61.623 -0.049 25.03
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.720 -83.769 -0.049 29.52
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.233 -73.232 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.87 -9.21 -8.34 CaCO3
Calcite -0.73 -9.21 -8.48 CaCO3
CH4(g) -0.25 -3.09 -2.84 CH4 Pressure 0.6 atm, phi 0.998.
CO2(g) -0.33 -1.79 -1.46 CO2 Pressure 0.5 atm, phi 0.994.
H2(g) -6.47 -9.57 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993.
N2(g) -1.47 -4.65 -3.18 N2 Pressure 0.0 atm, phi 1.001.
NH3(g) -7.44 -5.67 1.77 NH3
O2(g) -70.34 -73.23 -2.89 O2
Reaction step 12.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.10 atmospheres (Peng-Robinson calculation)
Gas volume: 2.31e+01 liters
Molar volume: 2.22e+01 liters/mole
P * Vm / RT: 0.99604 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.26 5.527e-01 0.998 0.000e+00 5.240e-01 5.240e-01
CO2(g) -0.32 4.808e-01 0.994 0.000e+00 4.558e-01 4.558e-01
H2O(g) -1.50 3.164e-02 0.993 0.000e+00 2.999e-02 2.999e-02
N2(g) -1.46 3.481e-02 1.001 0.000e+00 3.300e-02 3.300e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.629e-02 2.629e-02
Ca 2.518e-03 2.519e-03
N 3.991e-03 3.991e-03
----------------------------Description of solution----------------------------
pH = 6.032 Charge balance
pe = -2.818 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 606
Density (g/cm3) = 0.99781
Activity of water = 0.999
Ionic strength = 1.115e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.981e-03
Total CO2 (mol/kg) = 2.550e-02
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -2.201e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110665e+02
Total O = 5.557929e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.021e-06 9.285e-07 -5.991 -6.032 -0.041 0.00
OH- 1.205e-08 1.079e-08 -7.919 -7.967 -0.048 -3.99
H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07
C(-4) 7.896e-04
CH4 7.896e-04 7.916e-04 -3.103 -3.101 0.001 32.22
C(4) 2.550e-02
CO2 1.652e-02 1.656e-02 -1.782 -1.781 0.001 30.26
HCO3- 8.803e-03 7.930e-03 -2.055 -2.101 -0.045 24.68
CaHCO3+ 1.732e-04 1.561e-04 -3.761 -3.807 -0.045 9.74
CaCO3 1.035e-06 1.038e-06 -5.985 -5.984 0.001 -14.60
CO3-2 6.083e-07 4.006e-07 -6.216 -6.397 -0.181 -3.71
Ca 2.518e-03
Ca+2 2.344e-03 1.543e-03 -2.630 -2.812 -0.182 -18.01
CaHCO3+ 1.732e-04 1.561e-04 -3.761 -3.807 -0.045 9.74
CaCO3 1.035e-06 1.038e-06 -5.985 -5.984 0.001 -14.60
CaOH+ 3.070e-10 2.756e-10 -9.513 -9.560 -0.047 (0)
H(0) 5.273e-10
H2 2.636e-10 2.643e-10 -9.579 -9.578 0.001 28.61
N(-3) 3.944e-03
NH4+ 3.942e-03 3.517e-03 -2.404 -2.454 -0.050 (0)
NH3 2.153e-06 2.158e-06 -5.667 -5.666 0.001 (0)
N(0) 4.636e-05
N2 2.318e-05 2.324e-05 -4.635 -4.634 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.565 -61.613 -0.049 25.03
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.707 -83.756 -0.049 29.52
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.226 -73.225 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.87 -9.21 -8.34 CaCO3
Calcite -0.73 -9.21 -8.48 CaCO3
CH4(g) -0.26 -3.10 -2.84 CH4 Pressure 0.6 atm, phi 0.998.
CO2(g) -0.32 -1.78 -1.46 CO2 Pressure 0.5 atm, phi 0.994.
H2(g) -6.48 -9.58 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993.
N2(g) -1.46 -4.63 -3.18 N2 Pressure 0.0 atm, phi 1.001.
NH3(g) -7.44 -5.67 1.77 NH3
O2(g) -70.33 -73.22 -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 1
-headings Fixed_Volume: CH4 CO2 N2 H2O
-start
10 mM_OM = RXN * 1e3
20 PLOT_XY -10, -10, line_width = 0, symbol_size = 0
30 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = Circle
40 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = Circle
50 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = Circle
60 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = Circle, symbol_size = 5
-end
USER_GRAPH 2
-headings Fixed_V:...Pressure Fixed_V:...Volume
-start
10 mM_OM = RXN * 1e3
20 tot_p = SR("CH4(g)") + SR("CO2(g)") + SR("N2(g)") + SR("H2O(g)")
30 PLOT_XY mM_OM, LOG10(tot_p), color = Magenta, symbol = Circle
40 PLOT_XY mM_OM, 23.19, color = Cyan, line_width = 1 symbol = Circle, y_axis = 2
-end
END
--------------------------------------------------------
Beginning of initial gas_phase-composition calculations.
--------------------------------------------------------
Gas_Phase 1. Fixed volume gas phase
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.06 atmospheres
Gas volume: 2.32e+01 liters
Molar volume: 3.88e+02 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -19.59 2.575e-20 2.440e-20 2.440e-20 0.000e+00
CO2(g) -1.50 3.162e-02 2.997e-02 2.997e-02 0.000e+00
H2O(g) -1.50 3.141e-02 2.977e-02 2.977e-02 0.000e+00
N2(g) -99.99 0.000e+00 0.000e+00 0.000e+00 0.000e+00
WARNING: While initializing gas phase composition by equilibrating:
Found definitions of gas' critical temperature and pressure.
Going to use Peng-Robinson in subsequent calculations.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1.
1.000e-03 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.06 atmospheres (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 3.81e+02 liters/mole
P * Vm / RT: 0.99943 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -3.26 5.529e-04 1.000 2.440e-20 5.243e-04 5.243e-04
CO2(g) -1.49 3.208e-02 1.000 2.997e-02 3.042e-02 4.560e-04
H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.337e-05
N2(g) -4.45 3.529e-05 1.000 0.000e+00 3.347e-05 3.347e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.143e-03 6.143e-03
Ca 2.519e-03 2.519e-03
N 3.065e-06 3.065e-06
----------------------------Description of solution----------------------------
pH = 6.960 Charge balance
pe = -3.518 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 458
Density (g/cm3) = 0.99735
Activity of water = 1.000
Ionic strength = 7.334e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.041e-03
Total CO2 (mol/kg) = 6.143e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.06
Electrical balance (eq) = -2.200e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.110125e+02
Total O = 5.552103e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.188e-07 1.097e-07 -6.925 -6.960 -0.035 0.00
OH- 1.001e-07 9.137e-08 -6.999 -7.039 -0.040 -4.02
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 7.925e-07
CH4 7.925e-07 7.939e-07 -6.101 -6.100 0.001 32.22
C(4) 6.143e-03
HCO3- 4.918e-03 4.507e-03 -2.308 -2.346 -0.038 24.65
CO2 1.110e-03 1.112e-03 -2.955 -2.954 0.001 30.25
CaHCO3+ 1.065e-04 9.755e-05 -3.973 -4.011 -0.038 9.72
CaCO3 5.483e-06 5.492e-06 -5.261 -5.260 0.001 -14.61
CO3-2 2.733e-06 1.927e-06 -5.563 -5.715 -0.152 -3.79
Ca 2.519e-03
Ca+2 2.407e-03 1.696e-03 -2.618 -2.770 -0.152 -18.07
CaHCO3+ 1.065e-04 9.755e-05 -3.973 -4.011 -0.038 9.72
CaCO3 5.483e-06 5.492e-06 -5.261 -5.260 0.001 -14.61
CaOH+ 2.809e-09 2.567e-09 -8.552 -8.591 -0.039 (0)
H(0) 1.846e-10
H2 9.228e-11 9.244e-11 -10.035 -10.034 0.001 28.61
N(-3) 3.018e-06
NH4+ 3.004e-06 2.735e-06 -5.522 -5.563 -0.041 (0)
NH3 1.419e-08 1.421e-08 -7.848 -7.847 0.001 (0)
N(0) 4.703e-08
N2 2.351e-08 2.355e-08 -7.629 -7.628 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.458 -61.498 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.144 -83.184 -0.040 29.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.313 -72.312 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.15 -8.49 -8.34 CaCO3
Calcite -0.01 -8.49 -8.48 CaCO3
CH4(g) -3.26 -6.10 -2.84 CH4 Pressure 0.0 atm, phi 1.000.
CO2(g) -1.49 -2.95 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
H2(g) -6.93 -10.03 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999.
N2(g) -4.45 -7.63 -3.18 N2 Pressure 0.0 atm, phi 1.000.
NH3(g) -9.62 -7.85 1.77 NH3
O2(g) -69.42 -72.31 -2.89 O2
Reaction step 2.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1.
2.000e-03 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.07 atmospheres (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 3.75e+02 liters/mole
P * Vm / RT: 0.99943 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -2.96 1.106e-03 1.000 2.440e-20 1.049e-03 1.049e-03
CO2(g) -1.49 3.256e-02 1.000 2.997e-02 3.088e-02 9.115e-04
H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.367e-05
N2(g) -4.15 7.081e-05 1.000 0.000e+00 6.716e-05 6.716e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.163e-03 6.163e-03
Ca 2.519e-03 2.519e-03
N 5.688e-06 5.688e-06
----------------------------Description of solution----------------------------
pH = 6.954 Charge balance
pe = -3.548 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 458
Density (g/cm3) = 0.99735
Activity of water = 1.000
Ionic strength = 7.336e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.044e-03
Total CO2 (mol/kg) = 6.162e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -2.200e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30
Total H = 1.110126e+02
Total O = 5.552112e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.206e-07 1.113e-07 -6.919 -6.954 -0.035 0.00
OH- 9.871e-08 9.007e-08 -7.006 -7.045 -0.040 -4.02
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 1.585e-06
CH4 1.585e-06 1.588e-06 -5.800 -5.799 0.001 32.22
C(4) 6.162e-03
HCO3- 4.921e-03 4.510e-03 -2.308 -2.346 -0.038 24.65
CO2 1.126e-03 1.128e-03 -2.948 -2.948 0.001 30.25
CaHCO3+ 1.065e-04 9.760e-05 -3.973 -4.011 -0.038 9.72
CaCO3 5.408e-06 5.417e-06 -5.267 -5.266 0.001 -14.61
CO3-2 2.696e-06 1.901e-06 -5.569 -5.721 -0.152 -3.79
Ca 2.519e-03
Ca+2 2.407e-03 1.696e-03 -2.618 -2.770 -0.152 -18.07
CaHCO3+ 1.065e-04 9.760e-05 -3.973 -4.011 -0.038 9.72
CaCO3 5.408e-06 5.417e-06 -5.267 -5.266 0.001 -14.61
CaOH+ 2.769e-09 2.530e-09 -8.558 -8.597 -0.039 (0)
H(0) 2.187e-10
H2 1.093e-10 1.095e-10 -9.961 -9.960 0.001 28.61
N(-3) 5.593e-06
NH4+ 5.568e-06 5.068e-06 -5.254 -5.295 -0.041 (0)
NH3 2.592e-08 2.596e-08 -7.586 -7.586 0.001 (0)
N(0) 9.437e-08
N2 4.718e-08 4.726e-08 -7.326 -7.325 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.423 -61.463 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.183 -83.223 -0.040 29.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.460 -72.459 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.16 -8.49 -8.34 CaCO3
Calcite -0.01 -8.49 -8.48 CaCO3
CH4(g) -2.96 -5.80 -2.84 CH4 Pressure 0.0 atm, phi 1.000.
CO2(g) -1.49 -2.95 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
H2(g) -6.86 -9.96 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999.
N2(g) -4.15 -7.33 -3.18 N2 Pressure 0.0 atm, phi 1.000.
NH3(g) -9.36 -7.59 1.77 NH3
O2(g) -69.57 -72.46 -2.89 O2
Reaction step 3.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1.
3.000e-03 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.07 atmospheres (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 3.69e+02 liters/mole
P * Vm / RT: 0.99943 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -2.78 1.659e-03 1.000 2.440e-20 1.573e-03 1.573e-03
CO2(g) -1.48 3.304e-02 1.000 2.997e-02 3.134e-02 1.367e-03
H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.397e-05
N2(g) -3.97 1.064e-04 1.000 0.000e+00 1.009e-04 1.009e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.183e-03 6.183e-03
Ca 2.519e-03 2.519e-03
N 8.193e-06 8.193e-06
----------------------------Description of solution----------------------------
pH = 6.948 Charge balance
pe = -3.564 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 458
Density (g/cm3) = 0.99735
Activity of water = 1.000
Ionic strength = 7.339e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.046e-03
Total CO2 (mol/kg) = 6.181e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -2.200e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30
Total H = 1.110127e+02
Total O = 5.552120e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.223e-07 1.128e-07 -6.913 -6.948 -0.035 0.00
OH- 9.733e-08 8.881e-08 -7.012 -7.052 -0.040 -4.02
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 2.378e-06
CH4 2.378e-06 2.382e-06 -5.624 -5.623 0.001 32.22
C(4) 6.181e-03
HCO3- 4.924e-03 4.512e-03 -2.308 -2.346 -0.038 24.65
CO2 1.143e-03 1.145e-03 -2.942 -2.941 0.001 30.25
CaHCO3+ 1.066e-04 9.765e-05 -3.972 -4.010 -0.038 9.72
CaCO3 5.335e-06 5.344e-06 -5.273 -5.272 0.001 -14.61
CO3-2 2.659e-06 1.875e-06 -5.575 -5.727 -0.152 -3.79
Ca 2.519e-03
Ca+2 2.407e-03 1.696e-03 -2.618 -2.771 -0.152 -18.07
CaHCO3+ 1.066e-04 9.765e-05 -3.972 -4.010 -0.038 9.72
CaCO3 5.335e-06 5.344e-06 -5.273 -5.272 0.001 -14.61
CaOH+ 2.730e-09 2.495e-09 -8.564 -8.603 -0.039 (0)
H(0) 2.411e-10
H2 1.206e-10 1.208e-10 -9.919 -9.918 0.001 28.61
N(-3) 8.051e-06
NH4+ 8.014e-06 7.295e-06 -5.096 -5.137 -0.041 (0)
NH3 3.678e-08 3.685e-08 -7.434 -7.434 0.001 (0)
N(0) 1.418e-07
N2 7.089e-08 7.101e-08 -7.149 -7.149 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.405 -61.445 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.207 -83.247 -0.040 29.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.545 -72.544 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.16 -8.50 -8.34 CaCO3
Calcite -0.02 -8.50 -8.48 CaCO3
CH4(g) -2.78 -5.62 -2.84 CH4 Pressure 0.0 atm, phi 1.000.
CO2(g) -1.48 -2.94 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
H2(g) -6.82 -9.92 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999.
N2(g) -3.97 -7.15 -3.18 N2 Pressure 0.0 atm, phi 1.000.
NH3(g) -9.20 -7.43 1.77 NH3
O2(g) -69.65 -72.54 -2.89 O2
Reaction step 4.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1.
4.000e-03 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.07 atmospheres (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 3.63e+02 liters/mole
P * Vm / RT: 0.99943 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -2.66 2.212e-03 1.000 2.440e-20 2.098e-03 2.098e-03
CO2(g) -1.47 3.352e-02 1.000 2.997e-02 3.179e-02 1.823e-03
H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.427e-05
N2(g) -3.85 1.420e-04 1.000 0.000e+00 1.347e-04 1.347e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.203e-03 6.203e-03
Ca 2.519e-03 2.519e-03
N 1.064e-05 1.064e-05
----------------------------Description of solution----------------------------
pH = 6.942 Charge balance
pe = -3.572 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 458
Density (g/cm3) = 0.99735
Activity of water = 1.000
Ionic strength = 7.341e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.049e-03
Total CO2 (mol/kg) = 6.200e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -2.200e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.110128e+02
Total O = 5.552129e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.240e-07 1.144e-07 -6.907 -6.942 -0.035 0.00
OH- 9.598e-08 8.758e-08 -7.018 -7.058 -0.040 -4.02
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 3.171e-06
CH4 3.171e-06 3.176e-06 -5.499 -5.498 0.001 32.22
C(4) 6.200e-03
HCO3- 4.926e-03 4.514e-03 -2.307 -2.345 -0.038 24.65
CO2 1.159e-03 1.161e-03 -2.936 -2.935 0.001 30.25
CaHCO3+ 1.066e-04 9.769e-05 -3.972 -4.010 -0.038 9.72
CaCO3 5.263e-06 5.272e-06 -5.279 -5.278 0.001 -14.61
CO3-2 2.624e-06 1.850e-06 -5.581 -5.733 -0.152 -3.79
Ca 2.519e-03
Ca+2 2.407e-03 1.696e-03 -2.618 -2.771 -0.152 -18.07
CaHCO3+ 1.066e-04 9.769e-05 -3.972 -4.010 -0.038 9.72
CaCO3 5.263e-06 5.272e-06 -5.279 -5.278 0.001 -14.61
CaOH+ 2.692e-09 2.460e-09 -8.570 -8.609 -0.039 (0)
H(0) 2.582e-10
H2 1.291e-10 1.293e-10 -9.889 -9.888 0.001 28.61
N(-3) 1.045e-05
NH4+ 1.040e-05 9.469e-06 -4.983 -5.024 -0.041 (0)
NH3 4.708e-08 4.716e-08 -7.327 -7.326 0.001 (0)
N(0) 1.893e-07
N2 9.463e-08 9.479e-08 -7.024 -7.023 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.392 -61.433 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.224 -83.264 -0.040 29.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.604 -72.603 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.17 -8.50 -8.34 CaCO3
Calcite -0.02 -8.50 -8.48 CaCO3
CH4(g) -2.66 -5.50 -2.84 CH4 Pressure 0.0 atm, phi 1.000.
CO2(g) -1.47 -2.94 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
H2(g) -6.79 -9.89 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999.
N2(g) -3.85 -7.02 -3.18 N2 Pressure 0.0 atm, phi 1.000.
NH3(g) -9.10 -7.33 1.77 NH3
O2(g) -69.71 -72.60 -2.89 O2
Reaction step 5.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1.
8.000e-03 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.07 atmospheres (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 3.42e+02 liters/mole
P * Vm / RT: 0.99943 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -2.35 4.425e-03 1.000 2.440e-20 4.196e-03 4.196e-03
CO2(g) -1.45 3.544e-02 1.000 2.997e-02 3.361e-02 3.645e-03
H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.547e-05
N2(g) -3.55 2.846e-04 1.000 0.000e+00 2.699e-04 2.699e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.283e-03 6.282e-03
Ca 2.519e-03 2.519e-03
N 2.020e-05 2.020e-05
----------------------------Description of solution----------------------------
pH = 6.918 Charge balance
pe = -3.584 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 458
Density (g/cm3) = 0.99735
Activity of water = 1.000
Ionic strength = 7.351e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.058e-03
Total CO2 (mol/kg) = 6.276e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -2.200e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.110132e+02
Total O = 5.552165e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.308e-07 1.207e-07 -6.883 -6.918 -0.035 0.00
OH- 9.096e-08 8.300e-08 -7.041 -7.081 -0.040 -4.02
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 6.342e-06
CH4 6.342e-06 6.353e-06 -5.198 -5.197 0.001 32.22
C(4) 6.276e-03
HCO3- 4.936e-03 4.523e-03 -2.307 -2.345 -0.038 24.65
CO2 1.226e-03 1.228e-03 -2.912 -2.911 0.001 30.25
CaHCO3+ 1.068e-04 9.787e-05 -3.971 -4.009 -0.038 9.72
CaCO3 4.997e-06 5.005e-06 -5.301 -5.301 0.001 -14.61
CO3-2 2.492e-06 1.757e-06 -5.603 -5.755 -0.152 -3.79
Ca 2.519e-03
Ca+2 2.407e-03 1.696e-03 -2.618 -2.771 -0.152 -18.07
CaHCO3+ 1.068e-04 9.787e-05 -3.971 -4.009 -0.038 9.72
CaCO3 4.997e-06 5.005e-06 -5.301 -5.301 0.001 -14.61
CaOH+ 2.551e-09 2.331e-09 -8.593 -8.632 -0.039 (0)
H(0) 3.028e-10
H2 1.514e-10 1.517e-10 -9.820 -9.819 0.001 28.61
N(-3) 1.982e-05
NH4+ 1.974e-05 1.796e-05 -4.705 -4.746 -0.041 (0)
NH3 8.465e-08 8.479e-08 -7.072 -7.072 0.001 (0)
N(0) 3.793e-07
N2 1.896e-07 1.899e-07 -6.722 -6.721 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.369 -61.409 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.269 -83.310 -0.040 29.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.743 -72.742 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.19 -8.53 -8.34 CaCO3
Calcite -0.05 -8.53 -8.48 CaCO3
CH4(g) -2.35 -5.20 -2.84 CH4 Pressure 0.0 atm, phi 1.000.
CO2(g) -1.45 -2.91 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
H2(g) -6.72 -9.82 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999.
N2(g) -3.55 -6.72 -3.18 N2 Pressure 0.0 atm, phi 1.000.
NH3(g) -8.84 -7.07 1.77 NH3
O2(g) -69.85 -72.74 -2.89 O2
Reaction step 6.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1.
1.600e-02 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.08 atmospheres (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 3.05e+02 liters/mole
P * Vm / RT: 0.99942 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -2.05 8.850e-03 1.000 2.440e-20 8.393e-03 8.393e-03
CO2(g) -1.41 3.929e-02 1.000 2.997e-02 3.726e-02 7.290e-03
H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.982e-02 4.787e-05
N2(g) -3.24 5.697e-04 1.000 0.000e+00 5.403e-04 5.403e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.441e-03 6.441e-03
Ca 2.519e-03 2.519e-03
N 3.938e-05 3.938e-05
----------------------------Description of solution----------------------------
pH = 6.875 Charge balance
pe = -3.573 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 459
Density (g/cm3) = 0.99736
Activity of water = 1.000
Ionic strength = 7.370e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.077e-03
Total CO2 (mol/kg) = 6.429e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.08
Electrical balance (eq) = -2.200e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.110141e+02
Total O = 5.552236e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.445e-07 1.333e-07 -6.840 -6.875 -0.035 0.00
OH- 8.240e-08 7.518e-08 -7.084 -7.124 -0.040 -4.02
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.268e-05
CH4 1.268e-05 1.271e-05 -4.897 -4.896 0.001 32.22
C(4) 6.429e-03
HCO3- 4.956e-03 4.541e-03 -2.305 -2.343 -0.038 24.65
CO2 1.359e-03 1.361e-03 -2.867 -2.866 0.001 30.25
CaHCO3+ 1.072e-04 9.821e-05 -3.970 -4.008 -0.038 9.72
CaCO3 4.542e-06 4.550e-06 -5.343 -5.342 0.001 -14.61
CO3-2 2.267e-06 1.598e-06 -5.645 -5.797 -0.152 -3.79
Ca 2.519e-03
Ca+2 2.407e-03 1.695e-03 -2.618 -2.771 -0.152 -18.07
CaHCO3+ 1.072e-04 9.821e-05 -3.970 -4.008 -0.038 9.72
CaCO3 4.542e-06 4.550e-06 -5.343 -5.342 0.001 -14.61
CaOH+ 2.310e-09 2.110e-09 -8.636 -8.676 -0.039 (0)
H(0) 3.509e-10
H2 1.755e-10 1.758e-10 -9.756 -9.755 0.001 28.61
N(-3) 3.862e-05
NH4+ 3.847e-05 3.501e-05 -4.415 -4.456 -0.041 (0)
NH3 1.494e-07 1.497e-07 -6.826 -6.825 0.001 (0)
N(0) 7.592e-07
N2 3.796e-07 3.802e-07 -6.421 -6.420 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.357 -61.397 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.322 -83.362 -0.040 29.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.871 -72.870 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.23 -8.57 -8.34 CaCO3
Calcite -0.09 -8.57 -8.48 CaCO3
CH4(g) -2.05 -4.90 -2.84 CH4 Pressure 0.0 atm, phi 1.000.
CO2(g) -1.41 -2.87 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
H2(g) -6.65 -9.76 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999.
N2(g) -3.24 -6.42 -3.18 N2 Pressure 0.0 atm, phi 1.000.
NH3(g) -8.59 -6.82 1.77 NH3
O2(g) -69.98 -72.87 -2.89 O2
Reaction step 7.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1.
3.200e-02 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.10 atmospheres (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 2.51e+02 liters/mole
P * Vm / RT: 0.99938 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -1.75 1.770e-02 1.000 2.440e-20 1.679e-02 1.679e-02
CO2(g) -1.33 4.697e-02 0.999 2.997e-02 4.455e-02 1.458e-02
H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.983e-02 5.267e-05
N2(g) -2.94 1.139e-03 1.000 0.000e+00 1.080e-03 1.080e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.760e-03 6.760e-03
Ca 2.519e-03 2.519e-03
N 8.002e-05 8.002e-05
----------------------------Description of solution----------------------------
pH = 6.801 Charge balance
pe = -3.527 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 461
Density (g/cm3) = 0.99736
Activity of water = 1.000
Ionic strength = 7.410e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.117e-03
Total CO2 (mol/kg) = 6.735e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.10
Electrical balance (eq) = -2.200e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30
Total H = 1.110159e+02
Total O = 5.552377e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.713e-07 1.581e-07 -6.766 -6.801 -0.035 0.00
OH- 6.950e-08 6.339e-08 -7.158 -7.198 -0.040 -4.02
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 2.537e-05
CH4 2.537e-05 2.541e-05 -4.596 -4.595 0.001 32.22
C(4) 6.735e-03
HCO3- 4.997e-03 4.577e-03 -2.301 -2.339 -0.038 24.65
CO2 1.624e-03 1.627e-03 -2.789 -2.789 0.001 30.25
CaHCO3+ 1.080e-04 9.892e-05 -3.967 -4.005 -0.038 9.72
CaCO3 3.857e-06 3.864e-06 -5.414 -5.413 0.001 -14.61
CO3-2 1.929e-06 1.358e-06 -5.715 -5.867 -0.152 -3.79
Ca 2.519e-03
Ca+2 2.407e-03 1.694e-03 -2.618 -2.771 -0.153 -18.07
CaHCO3+ 1.080e-04 9.892e-05 -3.967 -4.005 -0.038 9.72
CaCO3 3.857e-06 3.864e-06 -5.414 -5.413 0.001 -14.61
CaOH+ 1.946e-09 1.778e-09 -8.711 -8.750 -0.039 (0)
H(0) 3.991e-10
H2 1.996e-10 1.999e-10 -9.700 -9.699 0.001 28.61
N(-3) 7.850e-05
NH4+ 7.825e-05 7.120e-05 -4.107 -4.148 -0.041 (0)
NH3 2.562e-07 2.567e-07 -6.591 -6.591 0.001 (0)
N(0) 1.517e-06
N2 7.587e-07 7.600e-07 -6.120 -6.119 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.364 -61.405 -0.040 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.385 -83.426 -0.040 29.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.982 -72.982 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.30 -8.64 -8.34 CaCO3
Calcite -0.16 -8.64 -8.48 CaCO3
CH4(g) -1.75 -4.60 -2.84 CH4 Pressure 0.0 atm, phi 1.000.
CO2(g) -1.33 -2.79 -1.46 CO2 Pressure 0.0 atm, phi 0.999.
H2(g) -6.60 -9.70 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999.
N2(g) -2.94 -6.12 -3.18 N2 Pressure 0.0 atm, phi 1.000.
NH3(g) -8.36 -6.59 1.77 NH3
O2(g) -70.09 -72.98 -2.89 O2
Reaction step 8.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1.
6.400e-02 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.13 atmospheres (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 1.86e+02 liters/mole
P * Vm / RT: 0.99930 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -1.45 3.539e-02 1.000 2.440e-20 3.357e-02 3.357e-02
CO2(g) -1.21 6.233e-02 0.999 2.997e-02 5.912e-02 2.915e-02
H2O(g) -1.50 3.146e-02 0.999 2.977e-02 2.984e-02 6.225e-05
N2(g) -2.64 2.271e-03 1.000 0.000e+00 2.154e-03 2.154e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.407e-03 7.407e-03
Ca 2.519e-03 2.519e-03
N 1.715e-04 1.715e-04
----------------------------Description of solution----------------------------
pH = 6.686 Charge balance
pe = -3.434 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 464
Density (g/cm3) = 0.99737
Activity of water = 1.000
Ionic strength = 7.498e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.206e-03
Total CO2 (mol/kg) = 7.356e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.13
Electrical balance (eq) = -2.200e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30
Total H = 1.110195e+02
Total O = 5.552662e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.234e-07 2.061e-07 -6.651 -6.686 -0.035 0.00
OH- 5.334e-08 4.863e-08 -7.273 -7.313 -0.040 -4.02
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 5.071e-05
CH4 5.071e-05 5.080e-05 -4.295 -4.294 0.001 32.22
C(4) 7.356e-03
HCO3- 5.087e-03 4.658e-03 -2.294 -2.332 -0.038 24.65
CO2 2.155e-03 2.159e-03 -2.667 -2.666 0.001 30.25
CaHCO3+ 1.097e-04 1.004e-04 -3.960 -3.998 -0.038 9.72
CaCO3 3.005e-06 3.010e-06 -5.522 -5.521 0.001 -14.61
CO3-2 1.508e-06 1.060e-06 -5.822 -5.975 -0.153 -3.79
Ca 2.519e-03
Ca+2 2.406e-03 1.690e-03 -2.619 -2.772 -0.153 -18.07
CaHCO3+ 1.097e-04 1.004e-04 -3.960 -3.998 -0.038 9.72
CaCO3 3.005e-06 3.010e-06 -5.522 -5.521 0.001 -14.61
CaOH+ 1.490e-09 1.361e-09 -8.827 -8.866 -0.039 (0)
H(0) 4.422e-10
H2 2.211e-10 2.215e-10 -9.655 -9.655 0.001 28.61
N(-3) 1.685e-04
NH4+ 1.681e-04 1.529e-04 -3.774 -3.816 -0.041 (0)
NH3 4.220e-07 4.227e-07 -6.375 -6.374 0.001 (0)
N(0) 3.026e-06
N2 1.513e-06 1.516e-06 -5.820 -5.819 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.396 -61.437 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.462 -83.502 -0.041 29.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.072 -73.071 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.41 -8.75 -8.34 CaCO3
Calcite -0.27 -8.75 -8.48 CaCO3
CH4(g) -1.45 -4.29 -2.84 CH4 Pressure 0.0 atm, phi 1.000.
CO2(g) -1.21 -2.67 -1.46 CO2 Pressure 0.1 atm, phi 0.999.
H2(g) -6.55 -9.65 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999.
N2(g) -2.64 -5.82 -3.18 N2 Pressure 0.0 atm, phi 1.000.
NH3(g) -8.14 -6.37 1.77 NH3
O2(g) -70.18 -73.07 -2.89 O2
Reaction step 9.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1.
1.250e-01 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.20 atmospheres (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 1.24e+02 liters/mole
P * Vm / RT: 0.99910 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -1.16 6.909e-02 1.000 2.440e-20 6.554e-02 6.554e-02
CO2(g) -1.04 9.158e-02 0.999 2.997e-02 8.688e-02 5.691e-02
H2O(g) -1.50 3.147e-02 0.998 2.977e-02 2.986e-02 8.048e-05
N2(g) -2.36 4.414e-03 1.000 0.000e+00 4.187e-03 4.187e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.668e-03 8.668e-03
Ca 2.519e-03 2.519e-03
N 3.757e-04 3.758e-04
----------------------------Description of solution----------------------------
pH = 6.535 Charge balance
pe = -3.298 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 472
Density (g/cm3) = 0.99740
Activity of water = 1.000
Ionic strength = 7.694e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.407e-03
Total CO2 (mol/kg) = 8.569e-03
Temperature (deg C) = 25.00
Pressure (atm) = 0.20
Electrical balance (eq) = -2.200e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30
Total H = 1.110263e+02
Total O = 5.553208e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 3.164e-07 2.915e-07 -6.500 -6.535 -0.036 0.00
OH- 3.774e-08 3.437e-08 -7.423 -7.464 -0.041 -4.02
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 9.899e-05
CH4 9.899e-05 9.916e-05 -4.004 -4.004 0.001 32.22
C(4) 8.569e-03
HCO3- 5.287e-03 4.836e-03 -2.277 -2.315 -0.039 24.65
CO2 3.165e-03 3.170e-03 -2.500 -2.499 0.001 30.25
CaHCO3+ 1.134e-04 1.037e-04 -3.945 -3.984 -0.039 9.72
CaCO3 2.194e-06 2.197e-06 -5.659 -5.658 0.001 -14.60
CO3-2 1.111e-06 7.780e-07 -5.954 -6.109 -0.155 -3.78
Ca 2.519e-03
Ca+2 2.403e-03 1.681e-03 -2.619 -2.774 -0.155 -18.06
CaHCO3+ 1.134e-04 1.037e-04 -3.945 -3.984 -0.039 9.72
CaCO3 2.194e-06 2.197e-06 -5.659 -5.658 0.001 -14.60
CaOH+ 1.049e-09 9.570e-10 -8.979 -9.019 -0.040 (0)
H(0) 4.747e-10
H2 2.374e-10 2.378e-10 -9.625 -9.624 0.001 28.61
N(-3) 3.699e-04
NH4+ 3.692e-04 3.354e-04 -3.433 -3.474 -0.042 (0)
NH3 6.545e-07 6.556e-07 -6.184 -6.183 0.001 (0)
N(0) 5.881e-06
N2 2.940e-06 2.946e-06 -5.532 -5.531 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.448 -61.490 -0.041 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.545 -83.586 -0.041 29.50
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.133 -73.133 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.55 -8.88 -8.34 CaCO3
Calcite -0.40 -8.88 -8.48 CaCO3
CH4(g) -1.16 -4.00 -2.84 CH4 Pressure 0.1 atm, phi 1.000.
CO2(g) -1.04 -2.50 -1.46 CO2 Pressure 0.1 atm, phi 0.999.
H2(g) -6.52 -9.62 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.998.
N2(g) -2.36 -5.53 -3.18 N2 Pressure 0.0 atm, phi 1.000.
NH3(g) -7.95 -6.18 1.77 NH3
O2(g) -70.24 -73.13 -2.89 O2
Reaction step 10.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1.
2.500e-01 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.33 atmospheres (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 7.41e+01 liters/mole
P * Vm / RT: 0.99866 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.86 1.381e-01 0.999 2.440e-20 1.310e-01 1.310e-01
CO2(g) -0.82 1.514e-01 0.998 2.997e-02 1.437e-01 1.138e-01
H2O(g) -1.50 3.150e-02 0.997 2.977e-02 2.989e-02 1.178e-04
N2(g) -2.06 8.764e-03 1.000 0.000e+00 8.318e-03 8.318e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.131e-02 1.131e-02
Ca 2.519e-03 2.519e-03
N 8.639e-04 8.640e-04
----------------------------Description of solution----------------------------
pH = 6.354 Charge balance
pe = -3.127 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 490
Density (g/cm3) = 0.99746
Activity of water = 1.000
Ionic strength = 8.159e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.889e-03
Total CO2 (mol/kg) = 1.112e-02
Temperature (deg C) = 25.00
Pressure (atm) = 0.33
Electrical balance (eq) = -2.199e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30
Total H = 1.110405e+02
Total O = 5.554334e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 4.817e-07 4.430e-07 -6.317 -6.354 -0.036 0.00
OH- 2.490e-08 2.262e-08 -7.604 -7.646 -0.042 -4.02
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 1.977e-04
CH4 1.977e-04 1.981e-04 -3.704 -3.703 0.001 32.22
C(4) 1.112e-02
HCO3- 5.762e-03 5.259e-03 -2.239 -2.279 -0.040 24.66
CO2 5.229e-03 5.239e-03 -2.282 -2.281 0.001 30.25
CaHCO3+ 1.220e-04 1.114e-04 -3.913 -3.953 -0.040 9.73
CaCO3 1.550e-06 1.553e-06 -5.810 -5.809 0.001 -14.60
CO3-2 8.025e-07 5.567e-07 -6.096 -6.254 -0.159 -3.77
Ca 2.519e-03
Ca+2 2.395e-03 1.660e-03 -2.621 -2.780 -0.159 -18.06
CaHCO3+ 1.220e-04 1.114e-04 -3.913 -3.953 -0.040 9.73
CaCO3 1.550e-06 1.553e-06 -5.810 -5.809 0.001 -14.60
CaOH+ 6.834e-10 6.218e-10 -9.165 -9.206 -0.041 (0)
H(0) 4.977e-10
H2 2.489e-10 2.493e-10 -9.604 -9.603 0.001 28.61
N(-3) 8.522e-04
NH4+ 8.512e-04 7.712e-04 -3.070 -3.113 -0.043 (0)
NH3 9.902e-07 9.920e-07 -6.004 -6.003 0.001 (0)
N(0) 1.168e-05
N2 5.838e-06 5.849e-06 -5.234 -5.233 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.511 -61.553 -0.042 25.02
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.628 -83.670 -0.042 29.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.175 -73.174 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 0 atm)
Aragonite -0.70 -9.03 -8.34 CaCO3
Calcite -0.55 -9.03 -8.48 CaCO3
CH4(g) -0.86 -3.70 -2.84 CH4 Pressure 0.1 atm, phi 0.999.
CO2(g) -0.82 -2.28 -1.46 CO2 Pressure 0.2 atm, phi 0.998.
H2(g) -6.50 -9.60 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.997.
N2(g) -2.06 -5.23 -3.18 N2 Pressure 0.0 atm, phi 1.000.
NH3(g) -7.77 -6.00 1.77 NH3
O2(g) -70.28 -73.17 -2.89 O2
Reaction step 11.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1.
5.000e-01 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 0.60 atmospheres (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 4.10e+01 liters/mole
P * Vm / RT: 0.99774 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.56 2.758e-01 0.999 2.440e-20 2.620e-01 2.620e-01
CO2(g) -0.57 2.709e-01 0.997 2.997e-02 2.574e-01 2.274e-01
H2O(g) -1.50 3.154e-02 0.996 2.977e-02 2.997e-02 1.923e-04
N2(g) -1.76 1.740e-02 1.000 0.000e+00 1.653e-02 1.653e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.668e-02 1.669e-02
Ca 2.518e-03 2.519e-03
N 1.936e-03 1.937e-03
----------------------------Description of solution----------------------------
pH = 6.172 Charge balance
pe = -2.951 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 530
Density (g/cm3) = 0.99758
Activity of water = 1.000
Ionic strength = 9.183e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 6.949e-03
Total CO2 (mol/kg) = 1.629e-02
Temperature (deg C) = 25.00
Pressure (atm) = 0.60
Electrical balance (eq) = -2.200e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Total H = 1.110690e+02
Total O = 5.556594e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.351e-07 6.733e-07 -6.134 -6.172 -0.038 0.00
OH- 1.647e-08 1.488e-08 -7.783 -7.827 -0.044 -4.01
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
C(-4) 3.947e-04
CH4 3.947e-04 3.955e-04 -3.404 -3.403 0.001 32.22
C(4) 1.629e-02
CO2 9.340e-03 9.359e-03 -2.030 -2.029 0.001 30.26
HCO3- 6.804e-03 6.180e-03 -2.167 -2.209 -0.042 24.66
CaHCO3+ 1.403e-04 1.275e-04 -3.853 -3.895 -0.042 9.73
CaCO3 1.166e-06 1.169e-06 -5.933 -5.932 0.001 -14.60
CO3-2 6.324e-07 4.304e-07 -6.199 -6.366 -0.167 -3.75
Ca 2.518e-03
Ca+2 2.377e-03 1.616e-03 -2.624 -2.791 -0.167 -18.04
CaHCO3+ 1.403e-04 1.275e-04 -3.853 -3.895 -0.042 9.73
CaCO3 1.166e-06 1.169e-06 -5.933 -5.932 0.001 -14.60
CaOH+ 4.399e-10 3.983e-10 -9.357 -9.400 -0.043 (0)
H(0) 5.116e-10
H2 2.558e-10 2.563e-10 -9.592 -9.591 0.001 28.61
N(-3) 1.913e-03
NH4+ 1.911e-03 1.722e-03 -2.719 -2.764 -0.045 (0)
NH3 1.454e-06 1.457e-06 -5.837 -5.836 0.001 (0)
N(0) 2.318e-05
N2 1.159e-05 1.162e-05 -4.936 -4.935 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.560 -61.604 -0.045 25.03
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.689 -83.733 -0.045 29.51
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.199 -73.198 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.82 -9.16 -8.34 CaCO3
Calcite -0.68 -9.16 -8.48 CaCO3
CH4(g) -0.56 -3.40 -2.84 CH4 Pressure 0.3 atm, phi 0.999.
CO2(g) -0.57 -2.03 -1.46 CO2 Pressure 0.3 atm, phi 0.997.
H2(g) -6.49 -9.59 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.996.
N2(g) -1.76 -4.93 -3.18 N2 Pressure 0.0 atm, phi 1.000.
NH3(g) -7.61 -5.84 1.77 NH3
O2(g) -70.31 -73.20 -2.89 O2
Reaction step 12.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Gas phase after simulation 3.
Using reaction 1.
Reaction 1.
1.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
CH2O(NH3)0.07 1.00000
Relative
Element moles
C 1.00000
H 2.21000
N 0.07000
O 1.00000
-----------------------------------Gas phase-----------------------------------
Total pressure: 1.13 atmospheres (Peng-Robinson calculation)
Gas volume: 2.32e+01 liters
Molar volume: 2.16e+01 liters/mole
P * Vm / RT: 0.99589 (Compressibility Factor Z)
Moles in gas
----------------------------------
Component log P P phi Initial Final Delta
CH4(g) -0.26 5.505e-01 0.998 2.440e-20 5.239e-01 5.239e-01
CO2(g) -0.29 5.093e-01 0.994 2.997e-02 4.848e-01 4.548e-01
H2O(g) -1.50 3.165e-02 0.992 2.977e-02 3.012e-02 3.446e-04
N2(g) -1.46 3.463e-02 1.001 0.000e+00 3.296e-02 3.296e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.735e-02 2.737e-02
Ca 2.517e-03 2.519e-03
N 4.081e-03 4.084e-03
----------------------------Description of solution----------------------------
pH = 6.011 Charge balance
pe = -2.794 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 610
Density (g/cm3) = 0.99783
Activity of water = 0.999
Ionic strength = 1.123e-02
Mass of water (kg) = 1.001e+00
Total alkalinity (eq/kg) = 9.069e-03
Total CO2 (mol/kg) = 2.656e-02
Temperature (deg C) = 25.00
Pressure (atm) = 1.13
Electrical balance (eq) = -2.281e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33
Total H = 1.111259e+02
Total O = 5.561103e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.071e-06 9.741e-07 -5.970 -6.011 -0.041 0.00
OH- 1.149e-08 1.028e-08 -7.940 -7.988 -0.048 -3.99
H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07
C(-4) 7.863e-04
CH4 7.863e-04 7.884e-04 -3.104 -3.103 0.001 32.22
C(4) 2.656e-02
CO2 1.750e-02 1.754e-02 -1.757 -1.756 0.001 30.26
HCO3- 8.890e-03 8.006e-03 -2.051 -2.097 -0.046 24.68
CaHCO3+ 1.745e-04 1.572e-04 -3.758 -3.804 -0.046 9.74
CaCO3 9.938e-07 9.964e-07 -6.003 -6.002 0.001 -14.60
CO3-2 5.861e-07 3.855e-07 -6.232 -6.414 -0.182 -3.71
Ca 2.517e-03
Ca+2 2.342e-03 1.539e-03 -2.631 -2.813 -0.182 -18.01
CaHCO3+ 1.745e-04 1.572e-04 -3.758 -3.804 -0.046 9.74
CaCO3 9.938e-07 9.964e-07 -6.003 -6.002 0.001 -14.60
CaOH+ 2.921e-10 2.620e-10 -9.535 -9.582 -0.047 (0)
H(0) 5.192e-10
H2 2.596e-10 2.603e-10 -9.586 -9.585 0.001 28.61
N(-3) 4.035e-03
NH4+ 4.033e-03 3.596e-03 -2.394 -2.444 -0.050 (0)
NH3 2.098e-06 2.104e-06 -5.678 -5.677 0.001 (0)
N(0) 4.611e-05
N2 2.306e-05 2.312e-05 -4.637 -4.636 0.001 29.29
N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.576 -61.625 -0.049 25.03
N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.712 -83.761 -0.049 29.52
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.213 -73.211 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.89 -9.23 -8.34 CaCO3
Calcite -0.75 -9.23 -8.48 CaCO3
CH4(g) -0.26 -3.10 -2.84 CH4 Pressure 0.6 atm, phi 0.998.
CO2(g) -0.30 -1.76 -1.46 CO2 Pressure 0.5 atm, phi 0.994.
H2(g) -6.48 -9.58 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.992.
N2(g) -1.46 -4.64 -3.18 N2 Pressure 0.0 atm, phi 1.001.
NH3(g) -7.45 -5.68 1.77 NH3
O2(g) -70.32 -73.21 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 4.
------------------------------------
------------------------------
End of Run after 0.06 Seconds.
------------------------------
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