max/iphreeqc
1
0
Fork 0
mirror of https://git.gfz-potsdam.de/naaice/iphreeqc.git synced 2025-12-16 08:38:23 +01:00
Code Issues Packages Projects Releases Wiki Activity
iphreeqc/examples_pc/ex7.out
Scott R Charlton 0ce73c598f updated for latest version 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7298 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2013-01-08 01:57:51 +00:00

3089 lines
140 KiB
Plaintext
Raw Blame History

Input file: ..\examples\ex7
Output file: ex7.out
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 7.--Organic decomposition with fixed-pressure and
fixed-volume gas phases
SOLUTION_MASTER_SPECIES
N(-3) NH4+ 0.0 N
SOLUTION_SPECIES
NH4+ = NH3 + H+
log_k -9.252
delta_h 12.48 kcal
analytical_expression 0.6322 -0.001225 -2835.76
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
log_k 119.077
delta_h -187.055 kcal
gamma 2.5000 0.0000
PHASES
NH3(g)
NH3 = NH3
log_k 1.770
delta_h -8.170 kcal
SOLUTION 1
EQUILIBRIUM_PHASES 1
Calcite
CO2(g) -1.5
SAVE solution 1
SELECTED_OUTPUT
reset false
file ex7.sel
simulation true
state true
reaction true
si CO2(g) CH4(g) N2(g) NH3(g)
gases CO2(g) CH4(g) N2(g) NH3(g)
END
-----
TITLE
-----
Example 7.--Organic decomposition with fixed-pressure and
fixed-volume gas phases
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 7.000
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 0
Density (g/cm3) = 0.99704
Volume (L) = 1.00297
Activity of water = 1.000
Ionic strength = 1.007e-007
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.217e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.217e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60
Iterations = 0
Total H = 1.110124e+002
Total O = 5.550622e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14
H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00
H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07
H(0) 1.416e-025
H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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+001 9.996e+000 -3.604e-003
Calcite 0.00 -8.48 -8.48 1.000e+001 9.997e+000 -2.519e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.124e-003 6.123e-003
Ca 2.519e-003 2.519e-003
----------------------------Description of solution----------------------------
pH = 6.966 Charge balance
pe = -1.244 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 458
Density (g/cm3) = 0.99739
Volume (L) = 1.00333
Activity of water = 1.000
Ionic strength = 7.331e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.038e-003
Total CO2 (mol/kg) = 6.124e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.110124e+002
Total O = 5.552098e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.172e-007 1.082e-007 -6.931 -6.966 -0.035 0.00
OH- 1.025e-007 9.354e-008 -6.989 -7.029 -0.040 -4.05
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
C(-4) 4.494e-025
CH4 4.494e-025 4.501e-025 -24.347 -24.347 0.001 32.22
C(4) 6.124e-003
HCO3- 4.915e-003 4.504e-003 -2.308 -2.346 -0.038 24.66
CO2 1.094e-003 1.096e-003 -2.961 -2.960 0.001 30.26
CaHCO3+ 1.063e-004 9.750e-005 -3.974 -4.011 -0.037 9.71
CaCO3 5.555e-006 5.565e-006 -5.255 -5.255 0.001 -14.60
CO3-2 2.768e-006 1.952e-006 -5.558 -5.709 -0.152 -4.16
Ca 2.519e-003
Ca+2 2.407e-003 1.697e-003 -2.618 -2.770 -0.152 -17.97
CaHCO3+ 1.063e-004 9.750e-005 -3.974 -4.011 -0.037 9.71
CaCO3 5.555e-006 5.565e-006 -5.255 -5.255 0.001 -14.60
CaOH+ 2.847e-009 2.602e-009 -8.546 -8.585 -0.039 (0)
H(0) 5.083e-015
H2 2.541e-015 2.546e-015 -14.595 -14.594 0.001 28.61
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -63.192 -63.192 0.001 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -21.50 -24.35 -2.84 CH4
CO2(g) -1.50 -2.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
H2(g) -11.49 -14.59 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -60.30 -63.19 -2.89 O2
------------------
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
-chart_title "Gas Composition"
-axis_titles "Organic matter reacted, in millimoles" "Log(Partial pressure, in atmospheres)" "Volume, in liters"
-axis_scale x_axis 1 1e3 auto auto log
-axis_scale y_axis -5.0 1.0 1 1
-connect_simulations false
-start
10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100
20 mM_OM = RXN * 1e3
30 PLOT_XY -10, -10, line_width = 0, symbol_size = 0
40 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = XCross
50 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = XCross
60 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = XCross
70 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = XCross
100 REM end of program
-end
USER_GRAPH 2 Example 7
-headings Fixed_P:...Pressure Fixed_P:...Volume
-chart_title "Total Gas Pressure and Volume"
-axis_titles "Organic matter reacted, in millimoles" "Log(Pressure, in atmospheres)" "Volume, in liters"
-axis_scale x_axis 1 1e3 auto auto log
-axis_scale y_axis -5.0 1.0 1 1
-axis_scale y2_axis 1e-3 1e5 auto auto log
-connect_simulations false
-start
10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100
20 mM_OM = RXN * 1e3
30 moles = (GAS("CH4(g)") + GAS("CO2(g)") + GAS("N2(g)") + GAS("H2O(g)"))
40 vol = moles * 0.08207 * TK / 1.1
50 PLOT_XY mM_OM, LOG10(1.1), color = Magenta, symbol = XCross
60 PLOT_XY mM_OM, vol, color = Cyan, symbol = XCross, y_axis = 2
100 REM end of program
-end
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 1.
Using gas phase 1. Fixed-pressure gas phase
Using reaction 1.
Reaction 1.
1.000e-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 7.124e-003 7.123e-003
Ca 2.519e-003 2.519e-003
N 7.000e-005 7.000e-005
----------------------------Description of solution----------------------------
pH = 6.829 Charge balance
pe = -3.719 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 461
Density (g/cm3) = 0.99739
Volume (L) = 1.00341
Activity of water = 1.000
Ionic strength = 7.401e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.108e-003
Total CO2 (mol/kg) = 6.624e-003
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 12
Total H = 1.110146e+002
Total O = 5.552198e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.608e-007 1.484e-007 -6.794 -6.829 -0.035 0.00
OH- 7.477e-008 6.820e-008 -7.126 -7.166 -0.040 -4.05
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07
C(-4) 5.001e-004
CH4 5.001e-004 5.009e-004 -3.301 -3.300 0.001 32.22
C(4) 6.624e-003
HCO3- 4.988e-003 4.569e-003 -2.302 -2.340 -0.038 24.67
CO2 1.522e-003 1.525e-003 -2.818 -2.817 0.001 30.26
CaHCO3+ 1.077e-004 9.876e-005 -3.968 -4.005 -0.038 9.71
CaCO3 4.103e-006 4.110e-006 -5.387 -5.386 0.001 -14.60
CO3-2 2.051e-006 1.444e-006 -5.688 -5.840 -0.152 -4.15
Ca 2.519e-003
Ca+2 2.407e-003 1.694e-003 -2.618 -2.771 -0.153 -17.97
CaHCO3+ 1.077e-004 9.876e-005 -3.968 -4.005 -0.038 9.71
CaCO3 4.103e-006 4.110e-006 -5.387 -5.386 0.001 -14.60
CaOH+ 2.074e-009 1.894e-009 -8.683 -8.723 -0.039 (0)
H(0) 8.547e-010
H2 4.273e-010 4.281e-010 -9.369 -9.368 0.001 28.61
N(-3) 6.986e-005
NH4+ 6.962e-005 6.335e-005 -4.157 -4.198 -0.041 (0)
NH3 2.429e-007 2.433e-007 -6.615 -6.614 0.001 (0)
N(0) 1.388e-007
N2 6.938e-008 6.950e-008 -7.159 -7.158 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -62.352 -62.393 -0.040 25.02
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -84.704 -84.745 -0.040 29.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 8.124e-003 8.123e-003
Ca 2.519e-003 2.519e-003
N 1.400e-004 1.400e-004
----------------------------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) = 0.99739
Volume (L) = 1.00349
Activity of water = 1.000
Ionic strength = 7.470e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.178e-003
Total CO2 (mol/kg) = 7.124e-003
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.110169e+002
Total O = 5.552298e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.034e-007 1.876e-007 -6.692 -6.727 -0.035 0.00
OH- 5.916e-008 5.394e-008 -7.228 -7.268 -0.040 -4.05
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07
C(-4) 1.000e-003
CH4 1.000e-003 1.002e-003 -3.000 -2.999 0.001 32.22
C(4) 7.124e-003
HCO3- 5.059e-003 4.632e-003 -2.296 -2.334 -0.038 24.67
CO2 1.951e-003 1.954e-003 -2.710 -2.709 0.001 30.26
CaHCO3+ 1.090e-004 9.996e-005 -3.962 -4.000 -0.038 9.71
CaCO3 3.285e-006 3.290e-006 -5.484 -5.483 0.001 -14.60
CO3-2 1.647e-006 1.158e-006 -5.783 -5.936 -0.153 -4.15
Ca 2.519e-003
Ca+2 2.407e-003 1.691e-003 -2.619 -2.772 -0.153 -17.97
CaHCO3+ 1.090e-004 9.996e-005 -3.962 -4.000 -0.038 9.71
CaCO3 3.285e-006 3.290e-006 -5.484 -5.483 0.001 -14.60
CaOH+ 1.638e-009 1.496e-009 -8.786 -8.825 -0.039 (0)
H(0) 9.552e-010
H2 4.776e-010 4.784e-010 -9.321 -9.320 0.001 28.61
N(-3) 1.398e-004
NH4+ 1.394e-004 1.268e-004 -3.856 -3.897 -0.041 (0)
NH3 3.844e-007 3.850e-007 -6.415 -6.414 0.001 (0)
N(0) 2.490e-007
N2 1.245e-007 1.247e-007 -6.905 -6.904 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -62.400 -62.440 -0.041 25.02
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -84.800 -84.840 -0.041 29.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 1.76e-003 liters
Molar volume: 2.22e+001 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-001 0.998 0.000e+000 7.201e-005 7.201e-005
CO2(g) -1.16 6.906e-002 0.994 0.000e+000 4.977e-006 4.977e-006
H2O(g) -1.50 3.157e-002 0.995 0.000e+000 2.275e-006 2.275e-006
N2(g) -3.59 2.586e-004 1.000 0.000e+000 1.864e-008 1.864e-008
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.047e-003 9.046e-003
Ca 2.519e-003 2.519e-003
N 2.100e-004 2.100e-004
----------------------------Description of solution----------------------------
pH = 6.647 Charge balance
pe = -3.571 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 466
Density (g/cm3) = 0.99740
Volume (L) = 1.00356
Activity of water = 1.000
Ionic strength = 7.539e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.248e-003
Total CO2 (mol/kg) = 7.619e-003
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.110188e+002
Total O = 5.552397e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.444e-007 2.254e-007 -6.612 -6.647 -0.035 0.00
OH- 4.926e-008 4.490e-008 -7.307 -7.348 -0.040 -4.05
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07
C(-4) 1.428e-003
CH4 1.428e-003 1.431e-003 -2.845 -2.844 0.001 32.22
C(4) 7.619e-003
HCO3- 5.129e-003 4.695e-003 -2.290 -2.328 -0.038 24.67
CO2 2.375e-003 2.380e-003 -2.624 -2.624 0.001 30.26
CaHCO3+ 1.103e-004 1.011e-004 -3.957 -3.995 -0.038 9.71
CaCO3 2.766e-006 2.771e-006 -5.558 -5.557 0.001 -14.60
CO3-2 1.391e-006 9.770e-007 -5.857 -6.010 -0.153 -4.15
Ca 2.519e-003
Ca+2 2.406e-003 1.688e-003 -2.619 -2.773 -0.154 -17.96
CaHCO3+ 1.103e-004 1.011e-004 -3.957 -3.995 -0.038 9.71
CaCO3 2.766e-006 2.771e-006 -5.558 -5.557 0.001 -14.60
CaOH+ 1.362e-009 1.243e-009 -8.866 -8.906 -0.040 (0)
H(0) 9.940e-010
H2 4.970e-010 4.979e-010 -9.304 -9.303 0.001 28.61
N(-3) 2.096e-004
NH4+ 2.091e-004 1.902e-004 -3.680 -3.721 -0.041 (0)
NH3 4.800e-007 4.808e-007 -6.319 -6.318 0.001 (0)
N(0) 3.444e-007
N2 1.722e-007 1.725e-007 -6.764 -6.763 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -62.435 -62.475 -0.041 25.02
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -84.852 -84.893 -0.041 29.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 1.45e-002 liters
Molar volume: 2.22e+001 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-001 0.998 0.000e+000 5.885e-004 5.885e-004
CO2(g) -1.10 8.032e-002 0.994 0.000e+000 4.786e-005 4.786e-005
H2O(g) -1.50 3.157e-002 0.995 0.000e+000 1.881e-005 1.881e-005
N2(g) -3.41 3.926e-004 1.000 0.000e+000 2.340e-007 2.340e-007
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.487e-003 9.487e-003
Ca 2.519e-003 2.519e-003
N 2.795e-004 2.795e-004
----------------------------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
Volume (L) = 1.00359
Activity of water = 1.000
Ionic strength = 7.606e-003
Mass of water (kg) = 9.999e-001
Total alkalinity (eq/kg) = 5.317e-003
Total CO2 (mol/kg) = 8.076e-003
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.110189e+002
Total O = 5.552487e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.807e-007 2.587e-007 -6.552 -6.587 -0.035 0.00
OH- 4.293e-008 3.912e-008 -7.367 -7.408 -0.040 -4.05
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07
C(-4) 1.412e-003
CH4 1.412e-003 1.414e-003 -2.850 -2.849 0.001 32.22
C(4) 8.076e-003
HCO3- 5.198e-003 4.757e-003 -2.284 -2.323 -0.039 24.67
CO2 2.762e-003 2.767e-003 -2.559 -2.558 0.001 30.26
CaHCO3+ 1.116e-004 1.023e-004 -3.952 -3.990 -0.038 9.72
CaCO3 2.437e-006 2.441e-006 -5.613 -5.612 0.001 -14.60
CO3-2 1.229e-006 8.623e-007 -5.910 -6.064 -0.154 -4.15
Ca 2.519e-003
Ca+2 2.405e-003 1.685e-003 -2.619 -2.773 -0.154 -17.96
CaHCO3+ 1.116e-004 1.023e-004 -3.952 -3.990 -0.038 9.72
CaCO3 2.437e-006 2.441e-006 -5.613 -5.612 0.001 -14.60
CaOH+ 1.184e-009 1.081e-009 -8.926 -8.966 -0.040 (0)
H(0) 9.544e-010
H2 4.772e-010 4.781e-010 -9.321 -9.321 0.001 28.61
N(-3) 2.790e-004
NH4+ 2.785e-004 2.531e-004 -3.555 -3.597 -0.042 (0)
NH3 5.565e-007 5.574e-007 -6.255 -6.254 0.001 (0)
N(0) 5.230e-007
N2 2.615e-007 2.620e-007 -6.583 -6.582 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -62.377 -62.418 -0.041 25.02
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -84.777 -84.818 -0.041 29.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 6.84e-002 liters
Molar volume: 2.22e+001 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-001 0.998 0.000e+000 2.651e-003 2.651e-003
CO2(g) -0.91 1.219e-001 0.994 0.000e+000 3.418e-004 3.418e-004
H2O(g) -1.50 3.158e-002 0.995 0.000e+000 8.855e-005 8.855e-005
N2(g) -2.98 1.042e-003 1.000 0.000e+000 2.922e-006 2.922e-006
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.113e-002 1.113e-002
Ca 2.519e-003 2.519e-003
N 5.542e-004 5.542e-004
----------------------------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) = 0.99744
Volume (L) = 1.00371
Activity of water = 1.000
Ionic strength = 7.872e-003
Mass of water (kg) = 9.999e-001
Total alkalinity (eq/kg) = 5.591e-003
Total CO2 (mol/kg) = 9.779e-003
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.110193e+002
Total O = 5.552821e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 4.058e-007 3.737e-007 -6.392 -6.428 -0.036 0.00
OH- 2.977e-008 2.708e-008 -7.526 -7.567 -0.041 -4.05
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07
C(-4) 1.351e-003
CH4 1.351e-003 1.354e-003 -2.869 -2.868 0.001 32.22
C(4) 9.779e-003
HCO3- 5.469e-003 4.998e-003 -2.262 -2.301 -0.039 24.67
CO2 4.192e-003 4.199e-003 -2.378 -2.377 0.001 30.26
CaHCO3+ 1.166e-004 1.067e-004 -3.933 -3.972 -0.039 9.72
CaCO3 1.760e-006 1.764e-006 -5.754 -5.754 0.001 -14.60
CO3-2 8.993e-007 6.273e-007 -6.046 -6.203 -0.156 -4.14
Ca 2.519e-003
Ca+2 2.401e-003 1.674e-003 -2.620 -2.776 -0.157 -17.96
CaHCO3+ 1.166e-004 1.067e-004 -3.933 -3.972 -0.039 9.72
CaCO3 1.760e-006 1.764e-006 -5.754 -5.754 0.001 -14.60
CaOH+ 8.155e-010 7.431e-010 -9.089 -9.129 -0.040 (0)
H(0) 8.505e-010
H2 4.253e-010 4.260e-010 -9.371 -9.371 0.001 28.61
N(-3) 5.528e-004
NH4+ 5.520e-004 5.009e-004 -3.258 -3.300 -0.042 (0)
NH3 7.626e-007 7.640e-007 -6.118 -6.117 0.001 (0)
N(0) 1.388e-006
N2 6.940e-007 6.952e-007 -6.159 -6.158 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -62.249 -62.291 -0.042 25.02
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -84.599 -84.640 -0.042 29.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 1.88e-001 liters
Molar volume: 2.22e+001 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-001 0.998 0.000e+000 6.766e-003 6.766e-003
CO2(g) -0.72 1.899e-001 0.994 0.000e+000 1.468e-003 1.468e-003
H2O(g) -1.50 3.159e-002 0.994 0.000e+000 2.441e-004 2.441e-004
N2(g) -2.55 2.827e-003 1.000 0.000e+000 2.185e-005 2.185e-005
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.389e-002 1.389e-002
Ca 2.519e-003 2.519e-003
N 1.076e-003 1.076e-003
----------------------------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) = 0.99750
Volume (L) = 1.00392
Activity of water = 1.000
Ionic strength = 8.374e-003
Mass of water (kg) = 9.999e-001
Total alkalinity (eq/kg) = 6.111e-003
Total CO2 (mol/kg) = 1.264e-002
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18
Total H = 1.110202e+002
Total O = 5.553380e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.808e-007 5.337e-007 -6.236 -6.273 -0.037 0.00
OH- 2.090e-008 1.896e-008 -7.680 -7.722 -0.042 -4.04
H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07
C(-4) 1.252e-003
CH4 1.252e-003 1.254e-003 -2.903 -2.902 0.001 32.22
C(4) 1.264e-002
CO2 6.531e-003 6.543e-003 -2.185 -2.184 0.001 30.26
HCO3- 5.980e-003 5.452e-003 -2.223 -2.263 -0.040 24.67
CaHCO3+ 1.258e-004 1.149e-004 -3.900 -3.940 -0.040 9.72
CaCO3 1.327e-006 1.329e-006 -5.877 -5.876 0.001 -14.60
CO3-2 6.936e-007 4.792e-007 -6.159 -6.319 -0.161 -4.13
Ca 2.519e-003
Ca+2 2.392e-003 1.651e-003 -2.621 -2.782 -0.161 -17.95
CaHCO3+ 1.258e-004 1.149e-004 -3.900 -3.940 -0.040 9.72
CaCO3 1.327e-006 1.329e-006 -5.877 -5.876 0.001 -14.60
CaOH+ 5.648e-010 5.134e-010 -9.248 -9.290 -0.041 (0)
H(0) 7.467e-010
H2 3.734e-010 3.741e-010 -9.428 -9.427 0.001 28.61
N(-3) 1.073e-003
NH4+ 1.072e-003 9.696e-004 -2.970 -3.013 -0.043 (0)
NH3 1.033e-006 1.035e-006 -5.986 -5.985 0.001 (0)
N(0) 3.766e-006
N2 1.883e-006 1.887e-006 -5.725 -5.724 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -62.101 -62.144 -0.043 25.02
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -84.394 -84.437 -0.043 29.59
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 4.69e-001 liters
Molar volume: 2.22e+001 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-001 0.998 0.000e+000 1.500e-002 1.500e-002
CO2(g) -0.55 2.806e-001 0.994 0.000e+000 5.397e-003 5.397e-003
H2O(g) -1.50 3.161e-002 0.994 0.000e+000 6.079e-004 6.079e-004
N2(g) -2.11 7.836e-003 1.000 0.000e+000 1.507e-004 1.507e-004
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.772e-002 1.772e-002
Ca 2.519e-003 2.519e-003
N 1.939e-003 1.939e-003
----------------------------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
Volume (L) = 1.00420
Activity of water = 1.000
Ionic strength = 9.201e-003
Mass of water (kg) = 9.999e-001
Total alkalinity (eq/kg) = 6.966e-003
Total CO2 (mol/kg) = 1.661e-002
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20
Total H = 1.110219e+002
Total O = 5.554158e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.574e-007 6.938e-007 -6.121 -6.159 -0.038 0.00
OH- 1.614e-008 1.459e-008 -7.792 -7.836 -0.044 -4.04
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07
C(-4) 1.115e-003
CH4 1.115e-003 1.117e-003 -2.953 -2.952 0.001 32.22
C(4) 1.661e-002
CO2 9.646e-003 9.667e-003 -2.016 -2.015 0.001 30.26
HCO3- 6.822e-003 6.196e-003 -2.166 -2.208 -0.042 24.68
CaHCO3+ 1.405e-004 1.278e-004 -3.852 -3.894 -0.041 9.72
CaCO3 1.135e-006 1.137e-006 -5.945 -5.944 0.001 -14.60
CO3-2 6.156e-007 4.189e-007 -6.211 -6.378 -0.167 -4.12
Ca 2.519e-003
Ca+2 2.377e-003 1.617e-003 -2.624 -2.791 -0.168 -17.94
CaHCO3+ 1.405e-004 1.278e-004 -3.852 -3.894 -0.041 9.72
CaCO3 1.135e-006 1.137e-006 -5.945 -5.944 0.001 -14.60
CaOH+ 4.270e-010 3.866e-010 -9.370 -9.413 -0.043 (0)
H(0) 6.578e-010
H2 3.289e-010 3.296e-010 -9.483 -9.482 0.001 28.61
N(-3) 1.928e-003
NH4+ 1.927e-003 1.736e-003 -2.715 -2.760 -0.045 (0)
NH3 1.423e-006 1.426e-006 -5.847 -5.846 0.001 (0)
N(0) 1.044e-005
N2 5.218e-006 5.229e-006 -5.282 -5.282 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.910 -61.954 -0.045 25.03
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -84.148 -84.193 -0.045 29.59
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 1.13e+000 liters
Molar volume: 2.22e+001 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-001 0.998 0.000e+000 3.163e-002 3.163e-002
CO2(g) -0.43 3.674e-001 0.994 0.000e+000 1.699e-002 1.699e-002
H2O(g) -1.50 3.162e-002 0.993 0.000e+000 1.463e-003 1.463e-003
N2(g) -1.76 1.724e-002 1.000 0.000e+000 7.973e-004 7.973e-004
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.150e-002 2.150e-002
Ca 2.519e-003 2.519e-003
N 2.886e-003 2.885e-003
----------------------------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
Volume (L) = 1.00448
Activity of water = 1.000
Ionic strength = 1.010e-002
Mass of water (kg) = 9.999e-001
Total alkalinity (eq/kg) = 7.901e-003
Total CO2 (mol/kg) = 2.052e-002
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110244e+002
Total O = 5.554953e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 8.800e-007 8.035e-007 -6.055 -6.095 -0.040 0.00
OH- 1.400e-008 1.259e-008 -7.854 -7.900 -0.046 -4.03
H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.07
C(-4) 9.770e-004
CH4 9.770e-004 9.792e-004 -3.010 -3.009 0.001 32.22
C(4) 2.052e-002
CO2 1.263e-002 1.266e-002 -1.899 -1.898 0.001 30.26
HCO3- 7.741e-003 7.003e-003 -2.111 -2.155 -0.044 24.69
CaHCO3+ 1.559e-004 1.413e-004 -3.807 -3.850 -0.043 9.72
CaCO3 1.083e-006 1.086e-006 -5.965 -5.964 0.001 -14.60
CO3-2 6.103e-007 4.088e-007 -6.214 -6.389 -0.174 -4.10
Ca 2.519e-003
Ca+2 2.362e-003 1.581e-003 -2.627 -2.801 -0.174 -17.93
CaHCO3+ 1.559e-004 1.413e-004 -3.807 -3.850 -0.043 9.72
CaCO3 1.083e-006 1.086e-006 -5.965 -5.964 0.001 -14.60
CaOH+ 3.621e-010 3.264e-010 -9.441 -9.486 -0.045 (0)
H(0) 5.949e-010
H2 2.975e-010 2.982e-010 -9.527 -9.526 0.001 28.61
N(-3) 2.863e-003
NH4+ 2.861e-003 2.565e-003 -2.543 -2.591 -0.047 (0)
NH3 1.815e-006 1.819e-006 -5.741 -5.740 0.001 (0)
N(0) 2.295e-005
N2 1.148e-005 1.150e-005 -4.940 -4.939 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.735 -61.782 -0.047 25.03
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.930 -83.976 -0.047 29.60
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 2.51e+000 liters
Molar volume: 2.22e+001 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-001 0.998 0.000e+000 6.361e-002 6.361e-002
CO2(g) -0.37 4.240e-001 0.994 0.000e+000 4.359e-002 4.359e-002
H2O(g) -1.50 3.163e-002 0.993 0.000e+000 3.251e-003 3.251e-003
N2(g) -1.59 2.565e-002 1.001 0.000e+000 2.636e-003 2.636e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.393e-002 2.393e-002
Ca 2.519e-003 2.519e-003
N 3.477e-003 3.477e-003
----------------------------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
Volume (L) = 1.00468
Activity of water = 0.999
Ionic strength = 1.067e-002
Mass of water (kg) = 9.999e-001
Total alkalinity (eq/kg) = 8.481e-003
Total CO2 (mol/kg) = 2.305e-002
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Total H = 1.110278e+002
Total O = 5.555556e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.498e-007 8.655e-007 -6.022 -6.063 -0.040 0.00
OH- 1.303e-008 1.169e-008 -7.885 -7.932 -0.047 -4.03
H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.07
C(-4) 8.840e-004
CH4 8.840e-004 8.861e-004 -3.054 -3.053 0.001 32.22
C(4) 2.305e-002
CO2 1.457e-002 1.461e-002 -1.837 -1.835 0.001 30.26
HCO3- 8.312e-003 7.502e-003 -2.080 -2.125 -0.045 24.69
CaHCO3+ 1.652e-004 1.493e-004 -3.782 -3.826 -0.044 9.73
CaCO3 1.063e-006 1.066e-006 -5.973 -5.972 0.001 -14.60
CO3-2 6.126e-007 4.065e-007 -6.213 -6.391 -0.178 -4.08
Ca 2.519e-003
Ca+2 2.353e-003 1.560e-003 -2.628 -2.807 -0.178 -17.92
CaHCO3+ 1.652e-004 1.493e-004 -3.782 -3.826 -0.044 9.73
CaCO3 1.063e-006 1.066e-006 -5.973 -5.972 0.001 -14.60
CaOH+ 3.325e-010 2.990e-010 -9.478 -9.524 -0.046 (0)
H(0) 5.598e-010
H2 2.799e-010 2.806e-010 -9.553 -9.552 0.001 28.61
N(-3) 3.443e-003
NH4+ 3.441e-003 3.077e-003 -2.463 -2.512 -0.049 (0)
NH3 2.021e-006 2.026e-006 -5.694 -5.693 0.001 (0)
N(0) 3.415e-005
N2 1.708e-005 1.712e-005 -4.768 -4.767 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.640 -61.688 -0.048 25.03
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.809 -83.856 -0.048 29.60
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 5.42e+000 liters
Molar volume: 2.22e+001 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-001 0.998 0.000e+000 1.293e-001 1.293e-001
CO2(g) -0.34 4.563e-001 0.994 0.000e+000 1.015e-001 1.015e-001
H2O(g) -1.50 3.163e-002 0.993 0.000e+000 7.038e-003 7.038e-003
N2(g) -1.51 3.083e-002 1.001 0.000e+000 6.860e-003 6.860e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.528e-002 2.528e-002
Ca 2.519e-003 2.519e-003
N 3.780e-003 3.780e-003
----------------------------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) = 0.99778
Volume (L) = 1.00482
Activity of water = 0.999
Ionic strength = 1.095e-002
Mass of water (kg) = 9.999e-001
Total alkalinity (eq/kg) = 8.777e-003
Total CO2 (mol/kg) = 2.445e-002
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21
Total H = 1.110335e+002
Total O = 5.556092e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.895e-007 9.009e-007 -6.005 -6.045 -0.041 0.00
OH- 1.253e-008 1.123e-008 -7.902 -7.950 -0.048 -4.03
H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.07
C(-4) 8.304e-004
CH4 8.304e-004 8.325e-004 -3.081 -3.080 0.001 32.22
C(4) 2.445e-002
CO2 1.568e-002 1.572e-002 -1.805 -1.804 0.001 30.26
HCO3- 8.603e-003 7.756e-003 -2.065 -2.110 -0.045 24.70
CaHCO3+ 1.698e-004 1.534e-004 -3.770 -3.814 -0.044 9.73
CaCO3 1.049e-006 1.051e-006 -5.979 -5.978 0.001 -14.60
CO3-2 6.113e-007 4.038e-007 -6.214 -6.394 -0.180 -4.08
Ca 2.519e-003
Ca+2 2.348e-003 1.550e-003 -2.629 -2.810 -0.180 -17.91
CaHCO3+ 1.698e-004 1.534e-004 -3.770 -3.814 -0.044 9.73
CaCO3 1.049e-006 1.051e-006 -5.979 -5.978 0.001 -14.60
CaOH+ 3.178e-010 2.854e-010 -9.498 -9.545 -0.047 (0)
H(0) 5.410e-010
H2 2.705e-010 2.712e-010 -9.568 -9.567 0.001 28.61
N(-3) 3.739e-003
NH4+ 3.737e-003 3.337e-003 -2.427 -2.477 -0.049 (0)
NH3 2.106e-006 2.111e-006 -5.677 -5.675 0.001 (0)
N(0) 4.106e-005
N2 2.053e-005 2.058e-005 -4.688 -4.687 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.595 -61.643 -0.048 25.04
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.749 -83.797 -0.048 29.60
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 1.13e+001 liters
Molar volume: 2.22e+001 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-001 0.998 0.000e+000 2.609e-001 2.609e-001
CO2(g) -0.33 4.726e-001 0.994 0.000e+000 2.193e-001 2.193e-001
H2O(g) -1.50 3.164e-002 0.993 0.000e+000 1.468e-002 1.468e-002
N2(g) -1.48 3.349e-002 1.001 0.000e+000 1.554e-002 1.554e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.596e-002 2.596e-002
Ca 2.519e-003 2.519e-003
N 3.923e-003 3.923e-003
----------------------------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
Volume (L) = 1.00497
Activity of water = 0.999
Ionic strength = 1.109e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 8.915e-003
Total CO2 (mol/kg) = 2.515e-002
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110446e+002
Total O = 5.556770e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.010e-006 9.192e-007 -5.996 -6.037 -0.041 0.00
OH- 1.229e-008 1.101e-008 -7.910 -7.958 -0.048 -4.03
H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.07
C(-4) 8.032e-004
CH4 8.032e-004 8.052e-004 -3.095 -3.094 0.001 32.22
C(4) 2.515e-002
CO2 1.624e-002 1.628e-002 -1.789 -1.788 0.001 30.26
HCO3- 8.739e-003 7.874e-003 -2.059 -2.104 -0.045 24.70
CaHCO3+ 1.720e-004 1.552e-004 -3.765 -3.809 -0.044 9.73
CaCO3 1.040e-006 1.043e-006 -5.983 -5.982 0.001 -14.60
CO3-2 6.095e-007 4.018e-007 -6.215 -6.396 -0.181 -4.08
Ca 2.519e-003
Ca+2 2.346e-003 1.545e-003 -2.630 -2.811 -0.181 -17.91
CaHCO3+ 1.720e-004 1.552e-004 -3.765 -3.809 -0.044 9.73
CaCO3 1.040e-006 1.043e-006 -5.983 -5.982 0.001 -14.60
CaOH+ 3.106e-010 2.788e-010 -9.508 -9.555 -0.047 (0)
H(0) 5.318e-010
H2 2.659e-010 2.666e-010 -9.575 -9.574 0.001 28.61
N(-3) 3.878e-003
NH4+ 3.876e-003 3.459e-003 -2.412 -2.461 -0.049 (0)
NH3 2.139e-006 2.144e-006 -5.670 -5.669 0.001 (0)
N(0) 4.460e-005
N2 2.230e-005 2.236e-005 -4.652 -4.651 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.574 -61.623 -0.049 25.04
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.720 -83.769 -0.049 29.60
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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+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 (Peng-Robinson calculation)
Gas volume: 2.31e+001 liters
Molar volume: 2.22e+001 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-001 0.998 0.000e+000 5.240e-001 5.240e-001
CO2(g) -0.32 4.808e-001 0.994 0.000e+000 4.558e-001 4.558e-001
H2O(g) -1.50 3.164e-002 0.993 0.000e+000 2.999e-002 2.999e-002
N2(g) -1.46 3.481e-002 1.001 0.000e+000 3.300e-002 3.300e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.629e-002 2.629e-002
Ca 2.518e-003 2.519e-003
N 3.991e-003 3.991e-003
----------------------------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) = 0.99780
Volume (L) = 1.00519
Activity of water = 0.999
Ionic strength = 1.115e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 8.981e-003
Total CO2 (mol/kg) = 2.550e-002
Temperature (deg C) = 25.00
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110665e+002
Total O = 5.557929e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.021e-006 9.285e-007 -5.991 -6.032 -0.041 0.00
OH- 1.217e-008 1.090e-008 -7.915 -7.963 -0.048 -4.03
H2O 5.551e+001 9.994e-001 1.744 -0.000 0.000 18.07
C(-4) 7.896e-004
CH4 7.896e-004 7.916e-004 -3.103 -3.101 0.001 32.22
C(4) 2.550e-002
CO2 1.652e-002 1.656e-002 -1.782 -1.781 0.001 30.26
HCO3- 8.803e-003 7.930e-003 -2.055 -2.101 -0.045 24.70
CaHCO3+ 1.730e-004 1.561e-004 -3.762 -3.807 -0.045 9.73
CaCO3 1.035e-006 1.038e-006 -5.985 -5.984 0.001 -14.60
CO3-2 6.083e-007 4.006e-007 -6.216 -6.397 -0.181 -4.08
Ca 2.518e-003
Ca+2 2.344e-003 1.543e-003 -2.630 -2.812 -0.182 -17.91
CaHCO3+ 1.730e-004 1.561e-004 -3.762 -3.807 -0.045 9.73
CaCO3 1.035e-006 1.038e-006 -5.985 -5.984 0.001 -14.60
CaOH+ 3.071e-010 2.756e-010 -9.513 -9.560 -0.047 (0)
H(0) 5.273e-010
H2 2.636e-010 2.643e-010 -9.579 -9.578 0.001 28.61
N(-3) 3.944e-003
NH4+ 3.942e-003 3.517e-003 -2.404 -2.454 -0.050 (0)
NH3 2.153e-006 2.158e-006 -5.667 -5.666 0.001 (0)
N(0) 4.636e-005
N2 2.318e-005 2.324e-005 -4.635 -4.634 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.565 -61.613 -0.049 25.04
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.707 -83.756 -0.049 29.60
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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+001 liters
Molar volume: 3.88e+002 liters/mole
Moles in gas
----------------------------------
Component log P P Initial Final Delta
CH4(g) -21.50 3.135e-022 2.972e-022 2.972e-022 0.000e+000
CO2(g) -1.50 3.162e-002 2.997e-002 2.997e-002 0.000e+000
H2O(g) -1.50 3.141e-002 2.977e-002 2.977e-002 0.000e+000
N2(g) -99.99 0.000e+000 0.000e+000 0.000e+000 0.000e+000
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-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 (Peng-Robinson calculation)
Gas volume: 2.32e+001 liters
Molar volume: 3.81e+002 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-004 1.000 2.972e-022 5.243e-004 5.243e-004
CO2(g) -1.49 3.208e-002 1.000 2.997e-002 3.042e-002 4.560e-004
H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.337e-005
N2(g) -4.45 3.529e-005 1.000 0.000e+000 3.347e-005 3.347e-005
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.143e-003 6.143e-003
Ca 2.519e-003 2.519e-003
N 3.065e-006 3.065e-006
----------------------------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) = 0.99734
Volume (L) = 1.00338
Activity of water = 1.000
Ionic strength = 7.334e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.041e-003
Total CO2 (mol/kg) = 6.142e-003
Temperature (deg C) = 25.00
Pressure (atm) = 0.06
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110125e+002
Total O = 5.552103e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.188e-007 1.097e-007 -6.925 -6.960 -0.035 0.00
OH- 1.011e-007 9.227e-008 -6.995 -7.035 -0.040 -4.05
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
C(-4) 7.925e-007
CH4 7.925e-007 7.939e-007 -6.101 -6.100 0.001 32.22
C(4) 6.142e-003
HCO3- 4.918e-003 4.507e-003 -2.308 -2.346 -0.038 24.66
CO2 1.110e-003 1.112e-003 -2.955 -2.954 0.001 30.25
CaHCO3+ 1.063e-004 9.755e-005 -3.973 -4.011 -0.037 9.71
CaCO3 5.483e-006 5.492e-006 -5.261 -5.260 0.001 -14.61
CO3-2 2.733e-006 1.927e-006 -5.563 -5.715 -0.152 -4.17
Ca 2.519e-003
Ca+2 2.407e-003 1.696e-003 -2.618 -2.770 -0.152 -17.98
CaHCO3+ 1.063e-004 9.755e-005 -3.973 -4.011 -0.037 9.71
CaCO3 5.483e-006 5.492e-006 -5.261 -5.260 0.001 -14.61
CaOH+ 2.809e-009 2.567e-009 -8.552 -8.591 -0.039 (0)
H(0) 1.846e-010
H2 9.228e-011 9.244e-011 -10.035 -10.034 0.001 28.61
N(-3) 3.018e-006
NH4+ 3.004e-006 2.735e-006 -5.522 -5.563 -0.041 (0)
NH3 1.419e-008 1.421e-008 -7.848 -7.847 0.001 (0)
N(0) 4.703e-008
N2 2.351e-008 2.355e-008 -7.629 -7.628 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.458 -61.498 -0.040 25.02
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.144 -83.184 -0.040 29.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 2.32e+001 liters
Molar volume: 3.75e+002 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-003 1.000 2.972e-022 1.049e-003 1.049e-003
CO2(g) -1.49 3.256e-002 1.000 2.997e-002 3.088e-002 9.115e-004
H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.367e-005
N2(g) -4.15 7.081e-005 1.000 0.000e+000 6.716e-005 6.716e-005
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.163e-003 6.163e-003
Ca 2.519e-003 2.519e-003
N 5.688e-006 5.688e-006
----------------------------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) = 0.99734
Volume (L) = 1.00338
Activity of water = 1.000
Ionic strength = 7.336e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.044e-003
Total CO2 (mol/kg) = 6.162e-003
Temperature (deg C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.110126e+002
Total O = 5.552112e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.206e-007 1.113e-007 -6.919 -6.954 -0.035 0.00
OH- 9.969e-008 9.096e-008 -7.001 -7.041 -0.040 -4.05
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
C(-4) 1.585e-006
CH4 1.585e-006 1.588e-006 -5.800 -5.799 0.001 32.22
C(4) 6.162e-003
HCO3- 4.921e-003 4.509e-003 -2.308 -2.346 -0.038 24.66
CO2 1.126e-003 1.128e-003 -2.948 -2.948 0.001 30.25
CaHCO3+ 1.064e-004 9.760e-005 -3.973 -4.011 -0.037 9.71
CaCO3 5.408e-006 5.417e-006 -5.267 -5.266 0.001 -14.61
CO3-2 2.696e-006 1.901e-006 -5.569 -5.721 -0.152 -4.17
Ca 2.519e-003
Ca+2 2.407e-003 1.696e-003 -2.618 -2.770 -0.152 -17.98
CaHCO3+ 1.064e-004 9.760e-005 -3.973 -4.011 -0.037 9.71
CaCO3 5.408e-006 5.417e-006 -5.267 -5.266 0.001 -14.61
CaOH+ 2.769e-009 2.530e-009 -8.558 -8.597 -0.039 (0)
H(0) 2.187e-010
H2 1.093e-010 1.095e-010 -9.961 -9.960 0.001 28.61
N(-3) 5.594e-006
NH4+ 5.568e-006 5.068e-006 -5.254 -5.295 -0.041 (0)
NH3 2.592e-008 2.596e-008 -7.586 -7.586 0.001 (0)
N(0) 9.437e-008
N2 4.718e-008 4.726e-008 -7.326 -7.325 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.423 -61.463 -0.040 25.02
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.183 -83.223 -0.040 29.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 2.32e+001 liters
Molar volume: 3.69e+002 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-003 1.000 2.972e-022 1.573e-003 1.573e-003
CO2(g) -1.48 3.304e-002 1.000 2.997e-002 3.134e-002 1.367e-003
H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.397e-005
N2(g) -3.97 1.064e-004 1.000 0.000e+000 1.009e-004 1.009e-004
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.183e-003 6.183e-003
Ca 2.519e-003 2.519e-003
N 8.193e-006 8.193e-006
----------------------------Description of solution----------------------------
pH = 6.948 Charge balance
pe = -3.564 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 458
Density (g/cm3) = 0.99735
Volume (L) = 1.00338
Activity of water = 1.000
Ionic strength = 7.339e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.046e-003
Total CO2 (mol/kg) = 6.181e-003
Temperature (deg C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.110127e+002
Total O = 5.552120e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.223e-007 1.128e-007 -6.913 -6.948 -0.035 0.00
OH- 9.829e-008 8.969e-008 -7.007 -7.047 -0.040 -4.05
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
C(-4) 2.378e-006
CH4 2.378e-006 2.382e-006 -5.624 -5.623 0.001 32.22
C(4) 6.181e-003
HCO3- 4.924e-003 4.512e-003 -2.308 -2.346 -0.038 24.66
CO2 1.143e-003 1.145e-003 -2.942 -2.941 0.001 30.25
CaHCO3+ 1.064e-004 9.765e-005 -3.973 -4.010 -0.037 9.71
CaCO3 5.335e-006 5.344e-006 -5.273 -5.272 0.001 -14.61
CO3-2 2.659e-006 1.875e-006 -5.575 -5.727 -0.152 -4.17
Ca 2.519e-003
Ca+2 2.407e-003 1.696e-003 -2.618 -2.770 -0.152 -17.98
CaHCO3+ 1.064e-004 9.765e-005 -3.973 -4.010 -0.037 9.71
CaCO3 5.335e-006 5.344e-006 -5.273 -5.272 0.001 -14.61
CaOH+ 2.730e-009 2.495e-009 -8.564 -8.603 -0.039 (0)
H(0) 2.411e-010
H2 1.206e-010 1.208e-010 -9.919 -9.918 0.001 28.61
N(-3) 8.051e-006
NH4+ 8.015e-006 7.296e-006 -5.096 -5.137 -0.041 (0)
NH3 3.678e-008 3.685e-008 -7.434 -7.434 0.001 (0)
N(0) 1.418e-007
N2 7.089e-008 7.101e-008 -7.149 -7.149 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.405 -61.445 -0.040 25.02
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.207 -83.247 -0.040 29.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 2.32e+001 liters
Molar volume: 3.63e+002 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-003 1.000 2.972e-022 2.098e-003 2.098e-003
CO2(g) -1.47 3.352e-002 1.000 2.997e-002 3.179e-002 1.823e-003
H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.427e-005
N2(g) -3.85 1.420e-004 1.000 0.000e+000 1.347e-004 1.347e-004
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.203e-003 6.203e-003
Ca 2.519e-003 2.519e-003
N 1.064e-005 1.064e-005
----------------------------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
Volume (L) = 1.00338
Activity of water = 1.000
Ionic strength = 7.341e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.048e-003
Total CO2 (mol/kg) = 6.200e-003
Temperature (deg C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.110128e+002
Total O = 5.552129e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.240e-007 1.144e-007 -6.907 -6.942 -0.035 0.00
OH- 9.693e-008 8.845e-008 -7.014 -7.053 -0.040 -4.05
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
C(-4) 3.171e-006
CH4 3.171e-006 3.176e-006 -5.499 -5.498 0.001 32.22
C(4) 6.200e-003
HCO3- 4.926e-003 4.514e-003 -2.307 -2.345 -0.038 24.66
CO2 1.159e-003 1.161e-003 -2.936 -2.935 0.001 30.25
CaHCO3+ 1.065e-004 9.769e-005 -3.973 -4.010 -0.037 9.71
CaCO3 5.263e-006 5.272e-006 -5.279 -5.278 0.001 -14.61
CO3-2 2.624e-006 1.850e-006 -5.581 -5.733 -0.152 -4.17
Ca 2.519e-003
Ca+2 2.407e-003 1.696e-003 -2.618 -2.771 -0.152 -17.98
CaHCO3+ 1.065e-004 9.769e-005 -3.973 -4.010 -0.037 9.71
CaCO3 5.263e-006 5.272e-006 -5.279 -5.278 0.001 -14.61
CaOH+ 2.692e-009 2.460e-009 -8.570 -8.609 -0.039 (0)
H(0) 2.582e-010
H2 1.291e-010 1.293e-010 -9.889 -9.888 0.001 28.61
N(-3) 1.045e-005
NH4+ 1.040e-005 9.469e-006 -4.983 -5.024 -0.041 (0)
NH3 4.708e-008 4.716e-008 -7.327 -7.326 0.001 (0)
N(0) 1.893e-007
N2 9.463e-008 9.479e-008 -7.024 -7.023 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.392 -61.433 -0.040 25.02
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.224 -83.264 -0.040 29.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 2.32e+001 liters
Molar volume: 3.42e+002 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-003 1.000 2.972e-022 4.196e-003 4.196e-003
CO2(g) -1.45 3.544e-002 1.000 2.997e-002 3.361e-002 3.645e-003
H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.547e-005
N2(g) -3.55 2.846e-004 1.000 0.000e+000 2.699e-004 2.699e-004
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.282e-003 6.282e-003
Ca 2.519e-003 2.519e-003
N 2.020e-005 2.020e-005
----------------------------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
Volume (L) = 1.00339
Activity of water = 1.000
Ionic strength = 7.351e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.058e-003
Total CO2 (mol/kg) = 6.276e-003
Temperature (deg C) = 25.00
Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.110132e+002
Total O = 5.552165e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.308e-007 1.207e-007 -6.883 -6.918 -0.035 0.00
OH- 9.187e-008 8.382e-008 -7.037 -7.077 -0.040 -4.05
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
C(-4) 6.342e-006
CH4 6.342e-006 6.353e-006 -5.198 -5.197 0.001 32.22
C(4) 6.276e-003
HCO3- 4.936e-003 4.523e-003 -2.307 -2.345 -0.038 24.66
CO2 1.226e-003 1.228e-003 -2.912 -2.911 0.001 30.25
CaHCO3+ 1.067e-004 9.787e-005 -3.972 -4.009 -0.037 9.71
CaCO3 4.997e-006 5.005e-006 -5.301 -5.301 0.001 -14.61
CO3-2 2.492e-006 1.757e-006 -5.603 -5.755 -0.152 -4.16
Ca 2.519e-003
Ca+2 2.407e-003 1.696e-003 -2.618 -2.771 -0.152 -17.98
CaHCO3+ 1.067e-004 9.787e-005 -3.972 -4.009 -0.037 9.71
CaCO3 4.997e-006 5.005e-006 -5.301 -5.301 0.001 -14.61
CaOH+ 2.551e-009 2.331e-009 -8.593 -8.632 -0.039 (0)
H(0) 3.028e-010
H2 1.514e-010 1.517e-010 -9.820 -9.819 0.001 28.61
N(-3) 1.982e-005
NH4+ 1.974e-005 1.796e-005 -4.705 -4.746 -0.041 (0)
NH3 8.465e-008 8.479e-008 -7.072 -7.072 0.001 (0)
N(0) 3.793e-007
N2 1.896e-007 1.899e-007 -6.722 -6.721 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.369 -61.409 -0.040 25.02
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.270 -83.310 -0.040 29.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 2.32e+001 liters
Molar volume: 3.05e+002 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-003 1.000 2.972e-022 8.393e-003 8.393e-003
CO2(g) -1.41 3.929e-002 1.000 2.997e-002 3.726e-002 7.290e-003
H2O(g) -1.50 3.145e-002 0.999 2.977e-002 2.982e-002 4.787e-005
N2(g) -3.24 5.697e-004 1.000 0.000e+000 5.403e-004 5.403e-004
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.441e-003 6.441e-003
Ca 2.519e-003 2.519e-003
N 3.938e-005 3.938e-005
----------------------------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) = 0.99735
Volume (L) = 1.00341
Activity of water = 1.000
Ionic strength = 7.370e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.077e-003
Total CO2 (mol/kg) = 6.428e-003
Temperature (deg C) = 25.00
Pressure (atm) = 0.08
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110141e+002
Total O = 5.552236e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.445e-007 1.333e-007 -6.840 -6.875 -0.035 0.00
OH- 8.322e-008 7.592e-008 -7.080 -7.120 -0.040 -4.05
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07
C(-4) 1.268e-005
CH4 1.268e-005 1.271e-005 -4.897 -4.896 0.001 32.22
C(4) 6.428e-003
HCO3- 4.956e-003 4.541e-003 -2.305 -2.343 -0.038 24.66
CO2 1.359e-003 1.361e-003 -2.867 -2.866 0.001 30.25
CaHCO3+ 1.071e-004 9.821e-005 -3.970 -4.008 -0.037 9.71
CaCO3 4.542e-006 4.550e-006 -5.343 -5.342 0.001 -14.61
CO3-2 2.267e-006 1.597e-006 -5.645 -5.797 -0.152 -4.16
Ca 2.519e-003
Ca+2 2.407e-003 1.695e-003 -2.618 -2.771 -0.152 -17.98
CaHCO3+ 1.071e-004 9.821e-005 -3.970 -4.008 -0.037 9.71
CaCO3 4.542e-006 4.550e-006 -5.343 -5.342 0.001 -14.61
CaOH+ 2.310e-009 2.110e-009 -8.636 -8.676 -0.039 (0)
H(0) 3.509e-010
H2 1.755e-010 1.758e-010 -9.756 -9.755 0.001 28.61
N(-3) 3.862e-005
NH4+ 3.847e-005 3.501e-005 -4.415 -4.456 -0.041 (0)
NH3 1.494e-007 1.497e-007 -6.826 -6.825 0.001 (0)
N(0) 7.592e-007
N2 3.796e-007 3.802e-007 -6.421 -6.420 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.357 -61.397 -0.040 25.02
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.322 -83.362 -0.040 29.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 2.32e+001 liters
Molar volume: 2.51e+002 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-002 1.000 2.972e-022 1.679e-002 1.679e-002
CO2(g) -1.33 4.697e-002 0.999 2.997e-002 4.455e-002 1.458e-002
H2O(g) -1.50 3.145e-002 0.999 2.977e-002 2.983e-002 5.267e-005
N2(g) -2.94 1.139e-003 1.000 0.000e+000 1.080e-003 1.080e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 6.760e-003 6.760e-003
Ca 2.519e-003 2.519e-003
N 8.002e-005 8.002e-005
----------------------------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
Volume (L) = 1.00345
Activity of water = 1.000
Ionic strength = 7.410e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.116e-003
Total CO2 (mol/kg) = 6.735e-003
Temperature (deg C) = 25.00
Pressure (atm) = 0.10
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110159e+002
Total O = 5.552377e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.713e-007 1.581e-007 -6.766 -6.801 -0.035 0.00
OH- 7.019e-008 6.402e-008 -7.154 -7.194 -0.040 -4.05
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07
C(-4) 2.537e-005
CH4 2.537e-005 2.541e-005 -4.596 -4.595 0.001 32.22
C(4) 6.735e-003
HCO3- 4.997e-003 4.577e-003 -2.301 -2.339 -0.038 24.66
CO2 1.624e-003 1.627e-003 -2.789 -2.789 0.001 30.25
CaHCO3+ 1.078e-004 9.892e-005 -3.967 -4.005 -0.038 9.71
CaCO3 3.857e-006 3.864e-006 -5.414 -5.413 0.001 -14.61
CO3-2 1.929e-006 1.358e-006 -5.715 -5.867 -0.152 -4.16
Ca 2.519e-003
Ca+2 2.407e-003 1.694e-003 -2.618 -2.771 -0.153 -17.97
CaHCO3+ 1.078e-004 9.892e-005 -3.967 -4.005 -0.038 9.71
CaCO3 3.857e-006 3.864e-006 -5.414 -5.413 0.001 -14.61
CaOH+ 1.946e-009 1.778e-009 -8.711 -8.750 -0.039 (0)
H(0) 3.991e-010
H2 1.996e-010 1.999e-010 -9.700 -9.699 0.001 28.61
N(-3) 7.850e-005
NH4+ 7.825e-005 7.120e-005 -4.107 -4.148 -0.041 (0)
NH3 2.562e-007 2.567e-007 -6.591 -6.591 0.001 (0)
N(0) 1.517e-006
N2 7.587e-007 7.600e-007 -6.120 -6.119 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.364 -61.405 -0.040 25.02
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.385 -83.426 -0.040 29.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 2.32e+001 liters
Molar volume: 1.86e+002 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-002 1.000 2.972e-022 3.357e-002 3.357e-002
CO2(g) -1.21 6.233e-002 0.999 2.997e-002 5.912e-002 2.915e-002
H2O(g) -1.50 3.146e-002 0.999 2.977e-002 2.984e-002 6.225e-005
N2(g) -2.64 2.271e-003 1.000 0.000e+000 2.154e-003 2.154e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.407e-003 7.407e-003
Ca 2.519e-003 2.519e-003
N 1.715e-004 1.715e-004
----------------------------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
Volume (L) = 1.00353
Activity of water = 1.000
Ionic strength = 7.498e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.206e-003
Total CO2 (mol/kg) = 7.356e-003
Temperature (deg C) = 25.00
Pressure (atm) = 0.13
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110195e+002
Total O = 5.552662e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.235e-007 2.061e-007 -6.651 -6.686 -0.035 0.00
OH- 5.387e-008 4.911e-008 -7.269 -7.309 -0.040 -4.05
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07
C(-4) 5.071e-005
CH4 5.071e-005 5.080e-005 -4.295 -4.294 0.001 32.22
C(4) 7.356e-003
HCO3- 5.087e-003 4.658e-003 -2.294 -2.332 -0.038 24.67
CO2 2.155e-003 2.159e-003 -2.667 -2.666 0.001 30.25
CaHCO3+ 1.096e-004 1.004e-004 -3.960 -3.998 -0.038 9.71
CaCO3 3.005e-006 3.010e-006 -5.522 -5.521 0.001 -14.61
CO3-2 1.508e-006 1.060e-006 -5.822 -5.975 -0.153 -4.16
Ca 2.519e-003
Ca+2 2.406e-003 1.690e-003 -2.619 -2.772 -0.153 -17.97
CaHCO3+ 1.096e-004 1.004e-004 -3.960 -3.998 -0.038 9.71
CaCO3 3.005e-006 3.010e-006 -5.522 -5.521 0.001 -14.61
CaOH+ 1.490e-009 1.361e-009 -8.827 -8.866 -0.039 (0)
H(0) 4.422e-010
H2 2.211e-010 2.215e-010 -9.655 -9.655 0.001 28.61
N(-3) 1.685e-004
NH4+ 1.681e-004 1.529e-004 -3.774 -3.816 -0.041 (0)
NH3 4.220e-007 4.227e-007 -6.375 -6.374 0.001 (0)
N(0) 3.026e-006
N2 1.513e-006 1.516e-006 -5.820 -5.819 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.396 -61.437 -0.041 25.02
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.462 -83.502 -0.041 29.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 2.32e+001 liters
Molar volume: 1.24e+002 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-002 1.000 2.972e-022 6.554e-002 6.554e-002
CO2(g) -1.04 9.158e-002 0.999 2.997e-002 8.688e-002 5.691e-002
H2O(g) -1.50 3.147e-002 0.998 2.977e-002 2.986e-002 8.048e-005
N2(g) -2.36 4.414e-003 1.000 0.000e+000 4.187e-003 4.187e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 8.667e-003 8.668e-003
Ca 2.519e-003 2.519e-003
N 3.757e-004 3.758e-004
----------------------------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
Volume (L) = 1.00368
Activity of water = 1.000
Ionic strength = 7.694e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.407e-003
Total CO2 (mol/kg) = 8.568e-003
Temperature (deg C) = 25.00
Pressure (atm) = 0.20
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Total H = 1.110263e+002
Total O = 5.553208e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 3.164e-007 2.915e-007 -6.500 -6.535 -0.036 0.00
OH- 3.812e-008 3.471e-008 -7.419 -7.460 -0.041 -4.05
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07
C(-4) 9.899e-005
CH4 9.899e-005 9.916e-005 -4.004 -4.004 0.001 32.22
C(4) 8.568e-003
HCO3- 5.287e-003 4.836e-003 -2.277 -2.315 -0.039 24.67
CO2 3.165e-003 3.170e-003 -2.500 -2.499 0.001 30.25
CaHCO3+ 1.133e-004 1.037e-004 -3.946 -3.984 -0.038 9.71
CaCO3 2.194e-006 2.197e-006 -5.659 -5.658 0.001 -14.60
CO3-2 1.111e-006 7.780e-007 -5.954 -6.109 -0.155 -4.16
Ca 2.519e-003
Ca+2 2.403e-003 1.681e-003 -2.619 -2.774 -0.155 -17.97
CaHCO3+ 1.133e-004 1.037e-004 -3.946 -3.984 -0.038 9.71
CaCO3 2.194e-006 2.197e-006 -5.659 -5.658 0.001 -14.60
CaOH+ 1.049e-009 9.570e-010 -8.979 -9.019 -0.040 (0)
H(0) 4.747e-010
H2 2.374e-010 2.378e-010 -9.625 -9.624 0.001 28.61
N(-3) 3.699e-004
NH4+ 3.692e-004 3.354e-004 -3.433 -3.474 -0.042 (0)
NH3 6.545e-007 6.556e-007 -6.184 -6.183 0.001 (0)
N(0) 5.881e-006
N2 2.940e-006 2.946e-006 -5.532 -5.531 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.448 -61.490 -0.041 25.02
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.545 -83.586 -0.041 29.58
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 2.32e+001 liters
Molar volume: 7.41e+001 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-001 0.999 2.972e-022 1.310e-001 1.310e-001
CO2(g) -0.82 1.514e-001 0.998 2.997e-002 1.437e-001 1.138e-001
H2O(g) -1.50 3.150e-002 0.997 2.977e-002 2.989e-002 1.178e-004
N2(g) -2.06 8.764e-003 1.000 0.000e+000 8.318e-003 8.318e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.131e-002 1.131e-002
Ca 2.518e-003 2.519e-003
N 8.639e-004 8.640e-004
----------------------------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
Volume (L) = 1.00398
Activity of water = 1.000
Ionic strength = 8.159e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.889e-003
Total CO2 (mol/kg) = 1.112e-002
Temperature (deg C) = 25.00
Pressure (atm) = 0.33
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.110405e+002
Total O = 5.554334e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 4.817e-007 4.430e-007 -6.317 -6.354 -0.036 0.00
OH- 2.515e-008 2.284e-008 -7.600 -7.641 -0.042 -4.05
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07
C(-4) 1.977e-004
CH4 1.977e-004 1.981e-004 -3.704 -3.703 0.001 32.22
C(4) 1.112e-002
HCO3- 5.762e-003 5.259e-003 -2.239 -2.279 -0.040 24.67
CO2 5.229e-003 5.239e-003 -2.282 -2.281 0.001 30.25
CaHCO3+ 1.219e-004 1.114e-004 -3.914 -3.953 -0.039 9.72
CaCO3 1.550e-006 1.553e-006 -5.810 -5.809 0.001 -14.60
CO3-2 8.025e-007 5.567e-007 -6.096 -6.254 -0.159 -4.14
Ca 2.518e-003
Ca+2 2.395e-003 1.660e-003 -2.621 -2.780 -0.159 -17.96
CaHCO3+ 1.219e-004 1.114e-004 -3.914 -3.953 -0.039 9.72
CaCO3 1.550e-006 1.553e-006 -5.810 -5.809 0.001 -14.60
CaOH+ 6.834e-010 6.218e-010 -9.165 -9.206 -0.041 (0)
H(0) 4.977e-010
H2 2.489e-010 2.493e-010 -9.604 -9.603 0.001 28.61
N(-3) 8.522e-004
NH4+ 8.512e-004 7.712e-004 -3.070 -3.113 -0.043 (0)
NH3 9.902e-007 9.920e-007 -6.004 -6.003 0.001 (0)
N(0) 1.168e-005
N2 5.838e-006 5.849e-006 -5.234 -5.233 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.511 -61.553 -0.042 25.02
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.628 -83.670 -0.042 29.59
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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-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 (Peng-Robinson calculation)
Gas volume: 2.32e+001 liters
Molar volume: 4.10e+001 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-001 0.999 2.972e-022 2.620e-001 2.620e-001
CO2(g) -0.57 2.709e-001 0.997 2.997e-002 2.574e-001 2.274e-001
H2O(g) -1.50 3.154e-002 0.996 2.977e-002 2.997e-002 1.923e-004
N2(g) -1.76 1.740e-002 1.000 0.000e+000 1.653e-002 1.653e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.668e-002 1.669e-002
Ca 2.518e-003 2.519e-003
N 1.936e-003 1.937e-003
----------------------------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
Volume (L) = 1.00459
Activity of water = 1.000
Ionic strength = 9.183e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 6.949e-003
Total CO2 (mol/kg) = 1.629e-002
Temperature (deg C) = 25.00
Pressure (atm) = 0.60
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.110690e+002
Total O = 5.556594e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.350e-007 6.733e-007 -6.134 -6.172 -0.038 0.00
OH- 1.663e-008 1.503e-008 -7.779 -7.823 -0.044 -4.04
H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07
C(-4) 3.947e-004
CH4 3.947e-004 3.955e-004 -3.404 -3.403 0.001 32.22
C(4) 1.629e-002
CO2 9.340e-003 9.359e-003 -2.030 -2.029 0.001 30.26
HCO3- 6.804e-003 6.180e-003 -2.167 -2.209 -0.042 24.68
CaHCO3+ 1.401e-004 1.275e-004 -3.854 -3.895 -0.041 9.72
CaCO3 1.166e-006 1.169e-006 -5.933 -5.932 0.001 -14.60
CO3-2 6.324e-007 4.304e-007 -6.199 -6.366 -0.167 -4.12
Ca 2.518e-003
Ca+2 2.377e-003 1.616e-003 -2.624 -2.791 -0.167 -17.94
CaHCO3+ 1.401e-004 1.275e-004 -3.854 -3.895 -0.041 9.72
CaCO3 1.166e-006 1.169e-006 -5.933 -5.932 0.001 -14.60
CaOH+ 4.399e-010 3.983e-010 -9.357 -9.400 -0.043 (0)
H(0) 5.116e-010
H2 2.558e-010 2.563e-010 -9.592 -9.591 0.001 28.61
N(-3) 1.913e-003
NH4+ 1.911e-003 1.722e-003 -2.719 -2.764 -0.045 (0)
NH3 1.454e-006 1.457e-006 -5.837 -5.836 0.001 (0)
N(0) 2.318e-005
N2 1.159e-005 1.162e-005 -4.936 -4.935 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.560 -61.604 -0.045 25.03
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.689 -83.733 -0.045 29.59
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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+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 (Peng-Robinson calculation)
Gas volume: 2.32e+001 liters
Molar volume: 2.16e+001 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-001 0.998 2.972e-022 5.239e-001 5.239e-001
CO2(g) -0.29 5.093e-001 0.994 2.997e-002 4.848e-001 4.548e-001
H2O(g) -1.50 3.165e-002 0.992 2.977e-002 3.012e-002 3.446e-004
N2(g) -1.46 3.463e-002 1.001 0.000e+000 3.296e-002 3.296e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.735e-002 2.737e-002
Ca 2.517e-003 2.519e-003
N 4.080e-003 4.084e-003
----------------------------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) = 0.99782
Volume (L) = 1.00581
Activity of water = 0.999
Ionic strength = 1.123e-002
Mass of water (kg) = 1.001e+000
Total alkalinity (eq/kg) = 9.068e-003
Total CO2 (mol/kg) = 2.656e-002
Temperature (deg C) = 25.00
Pressure (atm) = 1.13
Electrical balance (eq) = -1.230e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.111259e+002
Total O = 5.561103e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.071e-006 9.741e-007 -5.970 -6.011 -0.041 0.00
OH- 1.160e-008 1.039e-008 -7.935 -7.984 -0.048 -4.03
H2O 5.551e+001 9.994e-001 1.744 -0.000 0.000 18.07
C(-4) 7.863e-004
CH4 7.863e-004 7.884e-004 -3.104 -3.103 0.001 32.22
C(4) 2.656e-002
CO2 1.750e-002 1.754e-002 -1.757 -1.756 0.001 30.26
HCO3- 8.890e-003 8.006e-003 -2.051 -2.097 -0.046 24.70
CaHCO3+ 1.742e-004 1.572e-004 -3.759 -3.804 -0.045 9.73
CaCO3 9.939e-007 9.965e-007 -6.003 -6.002 0.001 -14.60
CO3-2 5.861e-007 3.855e-007 -6.232 -6.414 -0.182 -4.07
Ca 2.517e-003
Ca+2 2.342e-003 1.539e-003 -2.630 -2.813 -0.182 -17.91
CaHCO3+ 1.742e-004 1.572e-004 -3.759 -3.804 -0.045 9.73
CaCO3 9.939e-007 9.965e-007 -6.003 -6.002 0.001 -14.60
CaOH+ 2.921e-010 2.620e-010 -9.534 -9.582 -0.047 (0)
H(0) 5.192e-010
H2 2.596e-010 2.603e-010 -9.586 -9.585 0.001 28.61
N(-3) 4.034e-003
NH4+ 4.032e-003 3.596e-003 -2.394 -2.444 -0.050 (0)
NH3 2.098e-006 2.104e-006 -5.678 -5.677 0.001 (0)
N(0) 4.611e-005
N2 2.306e-005 2.312e-005 -4.637 -4.636 0.001 29.29
N(3) 0.000e+000
NO2- 0.000e+000 0.000e+000 -61.576 -61.625 -0.049 25.04
N(5) 0.000e+000
NO3- 0.000e+000 0.000e+000 -83.712 -83.761 -0.049 29.60
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -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 0.726 Seconds.
-------------------------------
Reference in New Issue View Git Blame Copy Permalink